Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_carbontetrachloride.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-97093.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= 97095. 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 6-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=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74117890 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09819 -24.81655 -24.80100 -19.23184 -14.49160 Alpha occ. eigenvalues -- -14.43054 -14.42131 -14.40567 -14.38953 -10.33637 Alpha occ. eigenvalues -- -10.33099 -10.33080 -10.32774 -10.30143 -10.29895 Alpha occ. eigenvalues -- -10.29242 -10.29124 -10.28902 -10.28418 -10.28065 Alpha occ. eigenvalues -- -10.27633 -10.27629 -10.27306 -10.27122 -10.27002 Alpha occ. eigenvalues -- -10.26563 -10.26420 -10.26177 -10.26109 -10.25612 Alpha occ. eigenvalues -- -10.23754 -8.06685 -6.00381 -6.00017 -5.99751 Alpha occ. eigenvalues -- -1.27231 -1.26215 -1.11477 -1.07468 -1.02383 Alpha occ. eigenvalues -- -0.94011 -0.93505 -0.91238 -0.91067 -0.87283 Alpha occ. eigenvalues -- -0.85823 -0.84914 -0.83134 -0.80769 -0.79705 Alpha occ. eigenvalues -- -0.78587 -0.76804 -0.76205 -0.70123 -0.68878 Alpha occ. eigenvalues -- -0.67330 -0.65908 -0.65425 -0.64525 -0.63054 Alpha occ. eigenvalues -- -0.61963 -0.61439 -0.58718 -0.58456 -0.56809 Alpha occ. eigenvalues -- -0.55955 -0.55879 -0.54625 -0.53726 -0.52242 Alpha occ. eigenvalues -- -0.51255 -0.50347 -0.50056 -0.49247 -0.48563 Alpha occ. eigenvalues -- -0.48179 -0.48047 -0.46873 -0.46380 -0.46202 Alpha occ. eigenvalues -- -0.45644 -0.45440 -0.44957 -0.44545 -0.44330 Alpha occ. eigenvalues -- -0.43070 -0.42852 -0.42266 -0.41620 -0.40287 Alpha occ. eigenvalues -- -0.40179 -0.39835 -0.39555 -0.38752 -0.38299 Alpha occ. eigenvalues -- -0.37782 -0.37577 -0.36923 -0.36347 -0.35890 Alpha occ. eigenvalues -- -0.34845 -0.34294 -0.32278 -0.31767 -0.30536 Alpha occ. eigenvalues -- -0.30211 -0.30030 -0.29068 -0.28911 -0.28150 Alpha occ. eigenvalues -- -0.27037 -0.25842 -0.24991 Alpha virt. eigenvalues -- -0.06751 -0.03788 -0.02295 -0.01799 -0.00233 Alpha virt. eigenvalues -- 0.00656 0.01629 0.03278 0.03888 0.06377 Alpha virt. eigenvalues -- 0.07845 0.08671 0.10050 0.10437 0.10732 Alpha virt. eigenvalues -- 0.11810 0.12617 0.13352 0.13698 0.14220 Alpha virt. eigenvalues -- 0.15193 0.15197 0.15787 0.16130 0.16897 Alpha virt. eigenvalues -- 0.17189 0.17382 0.17911 0.18104 0.18318 Alpha virt. eigenvalues -- 0.18614 0.19522 0.19836 0.20644 0.21464 Alpha virt. eigenvalues -- 0.22417 0.22998 0.23325 0.23934 0.24869 Alpha virt. eigenvalues -- 0.25531 0.26017 0.26656 0.27128 0.28233 Alpha virt. eigenvalues -- 0.28847 0.30035 0.30444 0.31500 0.32324 Alpha virt. eigenvalues -- 0.32803 0.33561 0.34173 0.35059 0.36655 Alpha virt. eigenvalues -- 0.37030 0.38806 0.39187 0.40341 0.40913 Alpha virt. eigenvalues -- 0.43720 0.44136 0.44686 0.47538 0.48077 Alpha virt. eigenvalues -- 0.49088 0.49808 0.50513 0.51011 0.51771 Alpha virt. eigenvalues -- 0.52261 0.53217 0.53608 0.53940 0.54314 Alpha virt. eigenvalues -- 0.54409 0.55299 0.55562 0.56184 0.56714 Alpha virt. eigenvalues -- 0.57106 0.57720 0.58179 0.58508 0.58903 Alpha virt. eigenvalues -- 0.58993 0.59509 0.59654 0.60315 0.60505 Alpha virt. eigenvalues -- 0.60763 0.61478 0.61588 0.62468 0.63014 Alpha virt. eigenvalues -- 0.64240 0.64308 0.65807 0.65922 0.66364 Alpha virt. eigenvalues -- 0.66841 0.67187 0.67606 0.68766 0.69209 Alpha virt. eigenvalues -- 0.70500 0.71166 0.71508 0.72457 0.73347 Alpha virt. eigenvalues -- 0.73549 0.74302 0.74909 0.75566 0.77185 Alpha virt. eigenvalues -- 0.77286 0.78039 0.78824 0.78967 0.79403 Alpha virt. eigenvalues -- 0.79948 0.80233 0.80695 0.81346 0.82261 Alpha virt. eigenvalues -- 0.82449 0.82716 0.83129 0.83728 0.84341 Alpha virt. eigenvalues -- 0.84626 0.85381 0.85522 0.85869 0.86646 Alpha virt. eigenvalues -- 0.87435 0.87963 0.88524 0.88817 0.89033 Alpha virt. eigenvalues -- 0.89597 0.89879 0.90575 0.91418 0.92312 Alpha virt. eigenvalues -- 0.93016 0.93043 0.94254 0.94702 0.95028 Alpha virt. eigenvalues -- 0.95996 0.96770 0.96975 0.98331 0.99046 Alpha virt. eigenvalues -- 1.00485 1.01077 1.02204 1.02481 1.02624 Alpha virt. eigenvalues -- 1.04023 1.05535 1.07580 1.09038 1.10390 Alpha virt. eigenvalues -- 1.11154 1.11514 1.12026 1.12618 1.13638 Alpha virt. eigenvalues -- 1.14310 1.15519 1.17042 1.17883 1.18376 Alpha virt. eigenvalues -- 1.19207 1.20426 1.20976 1.21406 1.22515 Alpha virt. eigenvalues -- 1.23356 1.24116 1.25300 1.27209 1.27686 Alpha virt. eigenvalues -- 1.28664 1.29578 1.30050 1.31340 1.31450 Alpha virt. eigenvalues -- 1.33412 1.33992 1.35154 1.35776 1.36368 Alpha virt. eigenvalues -- 1.36936 1.37212 1.37810 1.38024 1.38146 Alpha virt. eigenvalues -- 1.38848 1.39858 1.40762 1.41487 1.43058 Alpha virt. eigenvalues -- 1.43833 1.43895 1.44678 1.46222 1.47538 Alpha virt. eigenvalues -- 1.47743 1.49085 1.49922 1.50875 1.51073 Alpha virt. eigenvalues -- 1.51737 1.52875 1.52929 1.54558 1.55056 Alpha virt. eigenvalues -- 1.56078 1.57404 1.60117 1.61005 1.63189 Alpha virt. eigenvalues -- 1.63955 1.66532 1.67672 1.68727 1.69846 Alpha virt. eigenvalues -- 1.70751 1.74293 1.75567 1.75773 1.76475 Alpha virt. eigenvalues -- 1.77513 1.77831 1.78573 1.79637 1.80436 Alpha virt. eigenvalues -- 1.80627 1.81026 1.82349 1.82631 1.83592 Alpha virt. eigenvalues -- 1.83753 1.84822 1.85860 1.86680 1.87347 Alpha virt. eigenvalues -- 1.87769 1.89139 1.89411 1.90328 1.91300 Alpha virt. eigenvalues -- 1.92216 1.92654 1.93473 1.94103 1.94166 Alpha virt. eigenvalues -- 1.94795 1.94947 1.95835 1.96192 1.96894 Alpha virt. eigenvalues -- 1.97116 1.97660 1.98141 1.98737 1.99424 Alpha virt. eigenvalues -- 2.01104 2.01777 2.03011 2.03974 2.05423 Alpha virt. eigenvalues -- 2.05733 2.06953 2.07226 2.07916 2.08687 Alpha virt. eigenvalues -- 2.10046 2.10698 2.11023 2.11837 2.12102 Alpha virt. eigenvalues -- 2.12634 2.14113 2.15258 2.16046 2.16882 Alpha virt. eigenvalues -- 2.17454 2.18983 2.21318 2.23020 2.23368 Alpha virt. eigenvalues -- 2.23801 2.24692 2.25907 2.27088 2.27508 Alpha virt. eigenvalues -- 2.28144 2.29054 2.29427 2.30118 2.31078 Alpha virt. eigenvalues -- 2.31436 2.32744 2.32936 2.33496 2.34163 Alpha virt. eigenvalues -- 2.35699 2.35837 2.36871 2.37151 2.37860 Alpha virt. eigenvalues -- 2.39817 2.40228 2.40843 2.41216 2.41866 Alpha virt. eigenvalues -- 2.42241 2.43887 2.45015 2.45325 2.46354 Alpha virt. eigenvalues -- 2.48235 2.49234 2.49782 2.50493 2.50783 Alpha virt. eigenvalues -- 2.51556 2.52462 2.52965 2.54008 2.54711 Alpha virt. eigenvalues -- 2.56602 2.57304 2.58168 2.58606 2.59255 Alpha virt. eigenvalues -- 2.59887 2.60654 2.62706 2.63519 2.64079 Alpha virt. eigenvalues -- 2.64672 2.65221 2.66084 2.66359 2.66508 Alpha virt. eigenvalues -- 2.67307 2.69719 2.69814 2.70853 2.71289 Alpha virt. eigenvalues -- 2.72748 2.74023 2.75510 2.76582 2.76672 Alpha virt. eigenvalues -- 2.78543 2.78976 2.80986 2.82532 2.83586 Alpha virt. eigenvalues -- 2.84397 2.84634 2.85756 2.87491 2.89027 Alpha virt. eigenvalues -- 2.90516 2.92107 2.92482 2.94105 2.95772 Alpha virt. eigenvalues -- 2.97444 2.98160 3.03271 3.04903 3.06229 Alpha virt. eigenvalues -- 3.07145 3.08107 3.09644 3.10217 3.14153 Alpha virt. eigenvalues -- 3.15491 3.18632 3.19449 3.20453 3.22681 Alpha virt. eigenvalues -- 3.24340 3.26340 3.28091 3.30563 3.34587 Alpha virt. eigenvalues -- 3.37252 3.37882 3.39680 3.40866 3.46871 Alpha virt. eigenvalues -- 3.48338 3.49484 3.50355 3.51072 3.52749 Alpha virt. eigenvalues -- 3.53770 3.58857 3.60283 3.79588 3.80684 Alpha virt. eigenvalues -- 3.85172 3.97188 4.05852 4.07823 4.08146 Alpha virt. eigenvalues -- 4.11375 4.12883 4.14766 4.16754 4.17042 Alpha virt. eigenvalues -- 4.20494 4.24509 4.26703 4.28992 4.32770 Alpha virt. eigenvalues -- 4.35824 4.39856 4.42186 4.44170 4.45767 Alpha virt. eigenvalues -- 4.47379 4.49470 4.54878 4.65523 4.66289 Alpha virt. eigenvalues -- 4.70127 4.77516 4.88640 4.92807 5.34088 Alpha virt. eigenvalues -- 5.78113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.291717 -0.000069 0.000000 -0.000424 -0.000012 -0.000004 2 F -0.000069 9.102266 0.000000 0.000018 -0.000024 -0.000001 3 F 0.000000 0.000000 9.083814 0.000000 -0.000000 -0.000000 4 O -0.000424 0.000018 0.000000 8.224250 -0.002833 0.002838 5 N -0.000012 -0.000024 -0.000000 -0.002833 6.749854 0.286676 6 N -0.000004 -0.000001 -0.000000 0.002838 0.286676 6.788576 7 N -0.000000 -0.000000 0.000000 -0.000065 -0.077003 -0.067059 8 N -0.081866 -0.000000 0.000000 -0.015326 -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 0.000344 -0.118547 0.469338 11 C 0.000000 0.000009 -0.000001 0.000851 0.370385 -0.107923 12 C 0.001396 -0.006826 0.000000 -0.060408 0.243946 -0.055932 13 C 0.001412 0.001876 -0.000033 0.235135 -0.054378 -0.002492 14 C -0.059283 -0.007578 0.000000 -0.048641 0.004122 -0.000016 15 C 0.000613 -0.000105 -0.000000 -0.006127 -0.000096 0.000000 16 C 0.309958 0.000273 -0.000000 -0.010657 0.000051 -0.000053 17 C 0.314868 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.086358 0.000000 0.000000 0.000506 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003130 0.000000 0.000000 0.000085 0.000000 -0.000005 21 C 0.000246 -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 0.000061 -0.000000 -0.000000 -0.000113 0.000000 0.000004 26 C -0.000225 -0.061347 0.003647 -0.051980 -0.003748 0.000055 27 C 0.000003 0.002907 -0.038390 -0.008877 0.000892 0.000018 28 C 0.000000 -0.000060 0.288906 0.000748 -0.000012 0.000001 29 C 0.000000 0.002965 -0.043560 -0.000008 0.000012 0.000000 30 C -0.000001 -0.042754 0.003384 -0.000060 -0.000004 0.000000 31 C -0.000025 0.279328 0.000113 0.003015 -0.000981 -0.000011 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005531 -0.049391 33 H -0.000000 -0.000094 -0.000000 0.000029 -0.044691 0.003022 34 H 0.000969 0.000002 0.000000 0.286562 -0.000765 0.003181 35 H -0.001767 0.016199 -0.000000 0.003512 -0.000001 -0.000002 36 H -0.028818 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000058 -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 0.000042 -0.000000 0.000000 0.000127 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000784 0.015258 -0.000039 0.000007 42 H -0.000000 -0.000019 -0.000903 0.000000 0.000000 -0.000000 43 H 0.000000 0.000088 -0.000018 0.000000 0.000000 0.000000 44 H 0.000133 0.014630 -0.000000 0.003352 -0.033130 0.002935 45 H -0.000930 0.000125 -0.000000 -0.002093 -0.034038 0.005830 46 H 0.000119 -0.000005 0.000000 0.012148 -0.000002 -0.000000 47 H 0.002717 -0.000002 0.000000 0.000166 0.000001 -0.000000 48 H -0.000248 0.000052 -0.000000 0.000048 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081866 -0.000000 -0.000000 0.000000 0.001396 2 F -0.000000 -0.000000 0.000000 0.000000 0.000009 -0.006826 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000065 -0.015326 0.000000 0.000344 0.000851 -0.060408 5 N -0.077003 -0.000027 -0.000000 -0.118547 0.370385 0.243946 6 N -0.067059 -0.000035 -0.000000 0.469338 -0.107923 -0.055932 7 N 6.745161 0.000000 0.000000 0.454254 0.511827 0.005955 8 N 0.000000 6.958862 -0.000000 0.000001 -0.000004 -0.005513 9 N 0.000000 -0.000000 6.713225 -0.000000 -0.000000 0.000000 10 C 0.454254 0.000001 -0.000000 4.714089 -0.127659 0.009208 11 C 0.511827 -0.000004 -0.000000 -0.127659 4.713616 -0.038068 12 C 0.005955 -0.005513 0.000000 0.009208 -0.038068 5.087483 13 C -0.000000 -0.002760 0.000000 0.000241 -0.003987 0.334222 14 C -0.000000 -0.062014 0.000000 0.000006 0.000120 -0.072283 15 C 0.000000 -0.004891 -0.000000 -0.000000 -0.000000 0.005253 16 C -0.000000 0.405616 0.000000 0.000001 -0.000011 -0.008193 17 C 0.000000 -0.104107 -0.000000 0.000000 0.000000 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-0.000042 -0.000032 35 H 0.000003 0.000785 0.000191 0.004809 -0.003190 -0.003394 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 0.000073 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000049 0.000002 -0.000009 42 H -0.004944 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.519241 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.531416 -0.020520 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.020520 0.516211 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000008 0.534119 -0.026399 -0.024604 47 H -0.000000 -0.000001 -0.000003 -0.026399 0.552187 -0.026109 48 H -0.000001 -0.000006 -0.000003 -0.024604 -0.026109 0.541210 Mulliken charges: 1 1 S 0.332683 2 F -0.301838 3 F -0.296176 4 O -0.581343 5 N -0.291139 6 N -0.279552 7 N -0.500788 8 N -0.523009 9 N -0.504491 10 C 0.187500 11 C 0.275670 12 C -0.114715 13 C 0.242144 14 C -0.174262 15 C -0.377624 16 C 0.055919 17 C -0.399666 18 C 0.271344 19 C 0.272242 20 C 0.057162 21 C -0.151706 22 C -0.113500 23 C 0.039835 24 C -0.109375 25 C -0.138936 26 C -0.053622 27 C -0.180514 28 C 0.360753 29 C -0.186702 30 C -0.182121 31 C 0.329318 32 H 0.156567 33 H 0.174680 34 H 0.352531 35 H 0.164531 36 H 0.197458 37 H 0.151400 38 H 0.169529 39 H 0.170914 40 H 0.166876 41 H 0.184097 42 H 0.166511 43 H 0.167380 44 H 0.173249 45 H 0.181280 46 H 0.159738 47 H 0.146619 48 H 0.153148 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.332683 2 F -0.301838 3 F -0.296176 4 O -0.228811 5 N -0.291139 6 N -0.279552 7 N -0.500788 8 N -0.523009 9 N -0.504491 10 C 0.344067 11 C 0.450350 12 C 0.239814 13 C 0.242144 14 C -0.009731 15 C 0.081881 16 C 0.055919 17 C -0.202207 18 C 0.271344 19 C 0.272242 20 C 0.057162 21 C -0.000306 22 C 0.056029 23 C 0.039835 24 C 0.061539 25 C 0.027940 26 C -0.053622 27 C 0.003583 28 C 0.360753 29 C -0.020192 30 C -0.014740 31 C 0.329318 Electronic spatial extent (au): = 99887.0548 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5009 Y= 0.5686 Z= -2.9346 Tot= 9.9600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.0658 YY= -193.2319 ZZ= -225.2531 XY= -78.0718 XZ= -73.2803 YZ= -8.1299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1178 YY= 11.9517 ZZ= -20.0695 XY= -78.0718 XZ= -73.2803 YZ= -8.1299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -274.7626 YYY= -5013.2503 ZZZ= -3770.1917 XYY= -827.7996 XXY= -1649.3677 XXZ= -1178.8008 XZZ= -840.8836 YZZ= -1545.1596 YYZ= -1204.1229 XYZ= -454.1497 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4023.4075 YYYY= -91728.7646 ZZZZ= -56896.0856 XXXY= -2035.0528 XXXZ= -2619.3286 YYYX= -9899.9070 YYYZ= -26910.5782 ZZZX= -10755.7436 ZZZY= -23564.2460 XXYY= -15847.8643 XXZZ= -10488.9179 YYZZ= -21588.6022 XXYZ= -8286.7500 YYXZ= -4130.7607 ZZXY= -4510.7692 N-N= 3.123340387785D+03 E-N=-1.044632648062D+04 KE= 1.781245579858D+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 0.000474380 -0.000293051 0.000286401 2 9 0.000656149 -0.000201271 -0.000297513 3 9 0.001472832 -0.000437351 -0.000792644 4 8 0.001690804 0.000152829 0.000429634 5 7 0.000612027 0.001050919 -0.001116923 6 7 0.000420175 0.000802907 -0.000703120 7 7 0.001381136 0.000036589 0.000681616 8 7 0.001058162 0.000101981 -0.000360286 9 7 0.000458534 -0.000241358 0.000390573 10 6 0.001576382 0.000047076 0.001065059 11 6 -0.002837180 -0.001435534 -0.000211014 12 6 -0.001494603 -0.000500624 -0.000120734 13 6 -0.001120266 0.000279896 -0.000488816 14 6 -0.000033367 0.000268860 0.000040772 15 6 0.000146754 0.000097806 -0.000073221 16 6 -0.000869833 0.000237483 0.000147084 17 6 -0.000080502 -0.000030570 -0.000005647 18 6 -0.000281822 0.000179343 -0.000089765 19 6 -0.000732870 0.000417602 -0.000693580 20 6 -0.000139906 -0.000017569 -0.000116787 21 6 -0.000488941 0.000319706 0.000462633 22 6 -0.000041812 -0.000074857 0.000867868 23 6 -0.000221397 0.000124457 -0.000163864 24 6 0.000940872 -0.000352294 -0.000362475 25 6 0.000223152 -0.000018631 -0.000240768 26 6 -0.000096136 0.000138884 0.000254651 27 6 0.000317648 0.000084180 -0.000163516 28 6 -0.001780111 0.000486930 0.001063874 29 6 0.000286580 -0.000060539 -0.000229093 30 6 -0.000135893 0.000029765 0.000042456 31 6 -0.000463424 0.000150826 0.000209434 32 1 0.000197017 0.000008386 0.000127678 33 1 -0.000146234 -0.000053225 0.000213182 34 1 -0.000811399 -0.000882398 0.000333566 35 1 0.000195821 -0.000199759 0.000104333 36 1 -0.000215860 0.000093719 0.000056772 37 1 0.000117111 -0.000191964 0.000093714 38 1 -0.000292111 0.000125103 -0.000072616 39 1 -0.000078453 0.000027166 -0.000256544 40 1 0.000225453 -0.000164146 0.000037962 41 1 0.000000832 -0.000126853 -0.000258380 42 1 -0.000195154 0.000087131 -0.000041037 43 1 0.000114169 0.000003847 -0.000131870 44 1 0.000291248 -0.000113853 0.000273118 45 1 -0.000249846 0.000108071 -0.000202040 46 1 -0.000024371 -0.000222507 0.000024587 47 1 0.000097621 0.000185257 0.000016964 48 1 -0.000123370 -0.000028363 -0.000031681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837180 RMS 0.000564041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002469710 RMS 0.000367550 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=-2.18094358D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03021570 RMS(Int)= 0.00020232 Iteration 2 RMS(Cart)= 0.00034608 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28479 -0.00022 0.00000 -0.00072 -0.00072 3.28407 R2 3.24011 -0.00038 0.00000 -0.00117 -0.00117 3.23894 R3 2.56050 -0.00074 0.00000 -0.00137 -0.00137 2.55913 R4 2.52903 0.00172 0.00000 0.00299 0.00299 2.53202 R5 2.64236 0.00126 0.00000 0.00275 0.00275 2.64510 R6 1.83970 0.00075 0.00000 0.00142 0.00142 1.84112 R7 2.54718 0.00098 0.00000 0.00160 0.00160 2.54878 R8 2.54703 -0.00156 0.00000 -0.00294 -0.00294 2.54410 R9 2.72223 0.00127 0.00000 0.00321 0.00321 2.72544 R10 2.49499 0.00018 0.00000 0.00033 0.00033 2.49531 R11 2.56417 0.00014 0.00000 0.00045 0.00045 2.56462 R12 2.48921 0.00247 0.00000 0.00401 0.00401 2.49322 R13 2.46143 0.00036 0.00000 0.00057 0.00057 2.46200 R14 2.60218 0.00026 0.00000 0.00057 0.00057 2.60275 R15 2.19536 0.00065 0.00000 0.00051 0.00051 2.19587 R16 2.04345 0.00024 0.00000 0.00066 0.00066 2.04411 R17 2.04361 -0.00010 0.00000 -0.00028 -0.00028 2.04333 R18 2.93458 -0.00003 0.00000 -0.00013 -0.00013 2.93445 R19 2.06391 -0.00036 0.00000 -0.00104 -0.00104 2.06287 R20 2.06349 -0.00018 0.00000 -0.00053 -0.00053 2.06295 R21 2.95692 -0.00045 0.00000 -0.00169 -0.00169 2.95523 R22 2.87879 0.00039 0.00000 0.00128 0.00128 2.88007 R23 2.89643 0.00001 0.00000 0.00003 0.00003 2.89646 R24 2.83987 -0.00009 0.00000 -0.00029 -0.00029 2.83958 R25 2.06796 -0.00029 0.00000 -0.00085 -0.00085 2.06711 R26 2.06381 0.00010 0.00000 0.00030 0.00030 2.06411 R27 2.06605 -0.00018 0.00000 -0.00052 -0.00052 2.06553 R28 2.06512 0.00002 0.00000 0.00007 0.00007 2.06518 R29 2.59065 0.00012 0.00000 0.00024 0.00024 2.59089 R30 2.04152 0.00014 0.00000 0.00039 0.00039 2.04190 R31 2.77591 -0.00003 0.00000 -0.00009 -0.00009 2.77582 R32 2.70208 -0.00044 0.00000 -0.00108 -0.00108 2.70100 R33 2.64787 0.00060 0.00000 0.00131 0.00131 2.64918 R34 2.64667 0.00070 0.00000 0.00153 0.00153 2.64820 R35 2.61635 -0.00005 0.00000 -0.00011 -0.00011 2.61624 R36 2.05133 -0.00014 0.00000 -0.00039 -0.00039 2.05095 R37 2.64769 0.00055 0.00000 0.00121 0.00121 2.64890 R38 2.04998 -0.00003 0.00000 -0.00007 -0.00007 2.04990 R39 2.64581 0.00046 0.00000 0.00101 0.00101 2.64683 R40 2.61839 -0.00011 0.00000 -0.00023 -0.00023 2.61817 R41 2.05004 0.00002 0.00000 0.00005 0.00005 2.05009 R42 2.04900 -0.00001 0.00000 -0.00001 -0.00001 2.04898 R43 2.63552 0.00036 0.00000 0.00078 0.00078 2.63631 R44 2.63741 0.00007 0.00000 0.00016 0.00017 2.63757 R45 2.62010 -0.00005 0.00000 -0.00012 -0.00012 2.61998 R46 2.04634 -0.00004 0.00000 -0.00010 -0.00010 2.04624 R47 2.61967 -0.00005 0.00000 -0.00012 -0.00012 2.61955 R48 2.62786 -0.00006 0.00000 -0.00013 -0.00013 2.62772 R49 2.04871 0.00004 0.00000 0.00012 0.00012 2.04884 R50 2.61662 0.00016 0.00000 0.00033 0.00033 2.61695 R51 2.04945 -0.00003 0.00000 -0.00009 -0.00009 2.04936 A1 1.56306 0.00018 0.00000 0.00046 0.00047 1.56352 A2 1.86598 -0.00065 0.00000 -0.00408 -0.00408 1.86190 A3 1.91385 -0.00030 0.00000 -0.00163 -0.00163 1.91222 A4 2.10033 0.00095 0.00000 0.00404 0.00404 2.10437 A5 2.26789 -0.00065 0.00000 -0.00237 -0.00237 2.26552 A6 1.78418 0.00127 0.00000 0.00482 0.00482 1.78900 A7 1.78338 0.00055 0.00000 0.00318 0.00318 1.78657 A8 1.96180 -0.00049 0.00000 -0.00172 -0.00172 1.96009 A9 2.01442 -0.00134 0.00000 -0.00555 -0.00555 2.00887 A10 2.11997 0.00066 0.00000 0.00274 0.00273 2.12270 A11 2.14877 0.00068 0.00000 0.00282 0.00282 2.15158 A12 1.92892 -0.00019 0.00000 -0.00081 -0.00082 1.92810 A13 2.14588 -0.00010 0.00000 -0.00083 -0.00083 2.14504 A14 2.20838 0.00029 0.00000 0.00163 0.00163 2.21001 A15 1.96580 -0.00041 0.00000 -0.00165 -0.00165 1.96415 A16 1.90864 -0.00011 0.00000 -0.00232 -0.00232 1.90632 A17 1.85130 0.00037 0.00000 0.00372 0.00372 1.85502 A18 1.92474 0.00032 0.00000 0.00121 0.00120 1.92594 A19 1.91332 0.00001 0.00000 0.00072 0.00072 1.91404 A20 1.89768 -0.00018 0.00000 -0.00164 -0.00164 1.89604 A21 1.92254 0.00005 0.00000 -0.00139 -0.00140 1.92114 A22 1.92547 -0.00037 0.00000 -0.00394 -0.00395 1.92153 A23 1.86721 0.00026 0.00000 0.00399 0.00400 1.87121 A24 1.91168 -0.00011 0.00000 -0.00229 -0.00229 1.90938 A25 1.91134 -0.00016 0.00000 0.00036 0.00036 1.91170 A26 1.92521 0.00034 0.00000 0.00342 0.00343 1.92864 A27 1.94209 0.00025 0.00000 0.00058 0.00058 1.94266 A28 1.92901 -0.00071 0.00000 -0.00560 -0.00560 1.92341 A29 1.88492 0.00023 0.00000 0.00280 0.00280 1.88772 A30 1.91195 0.00030 0.00000 0.00053 0.00053 1.91248 A31 1.90544 -0.00022 0.00000 0.00034 0.00034 1.90578 A32 1.88936 0.00015 0.00000 0.00147 0.00147 1.89083 A33 1.91877 0.00025 0.00000 0.00198 0.00198 1.92075 A34 1.93068 -0.00024 0.00000 -0.00213 -0.00213 1.92855 A35 1.92973 0.00006 0.00000 0.00057 0.00057 1.93029 A36 1.89881 -0.00005 0.00000 -0.00068 -0.00068 1.89813 A37 1.89355 -0.00002 0.00000 0.00114 0.00114 1.89468 A38 1.89149 -0.00000 0.00000 -0.00088 -0.00088 1.89061 A39 1.98183 0.00016 0.00000 0.00073 0.00073 1.98255 A40 2.13496 0.00058 0.00000 0.00233 0.00232 2.13728 A41 2.16616 -0.00074 0.00000 -0.00293 -0.00294 2.16322 A42 1.92789 -0.00013 0.00000 -0.00068 -0.00068 1.92721 A43 2.11019 -0.00013 0.00000 -0.00084 -0.00084 2.10935 A44 2.24474 0.00026 0.00000 0.00158 0.00158 2.24631 A45 1.99012 0.00028 0.00000 0.00120 0.00120 1.99133 A46 2.08774 -0.00011 0.00000 -0.00046 -0.00046 2.08727 A47 2.20519 -0.00017 0.00000 -0.00072 -0.00072 2.20447 A48 2.11724 -0.00024 0.00000 -0.00099 -0.00099 2.11625 A49 2.09232 -0.00006 0.00000 -0.00026 -0.00026 2.09205 A50 2.07362 0.00029 0.00000 0.00126 0.00126 2.07488 A51 2.10929 -0.00018 0.00000 -0.00071 -0.00071 2.10858 A52 2.09591 0.00027 0.00000 0.00148 0.00148 2.09739 A53 2.07777 -0.00009 0.00000 -0.00073 -0.00073 2.07704 A54 2.09247 -0.00032 0.00000 -0.00134 -0.00134 2.09113 A55 2.10264 -0.00017 0.00000 -0.00139 -0.00139 2.10125 A56 2.08802 0.00049 0.00000 0.00274 0.00274 2.09076 A57 2.09510 -0.00027 0.00000 -0.00111 -0.00111 2.09400 A58 2.09872 -0.00042 0.00000 -0.00170 -0.00170 2.09702 A59 2.08936 0.00068 0.00000 0.00281 0.00281 2.09217 A60 2.09363 -0.00047 0.00000 -0.00204 -0.00204 2.09159 A61 2.08825 0.00051 0.00000 0.00272 0.00272 2.09097 A62 2.10131 -0.00004 0.00000 -0.00069 -0.00069 2.10062 A63 2.10793 -0.00001 0.00000 0.00003 0.00003 2.10796 A64 2.07903 0.00029 0.00000 0.00176 0.00176 2.08078 A65 2.09621 -0.00028 0.00000 -0.00179 -0.00179 2.09442 A66 2.09791 0.00044 0.00000 0.00174 0.00174 2.09964 A67 2.14081 -0.00013 0.00000 -0.00053 -0.00053 2.14028 A68 2.04427 -0.00032 0.00000 -0.00118 -0.00118 2.04309 A69 2.09514 0.00000 0.00000 0.00004 0.00004 2.09518 A70 2.08364 0.00022 0.00000 0.00138 0.00137 2.08502 A71 2.10437 -0.00022 0.00000 -0.00139 -0.00139 2.10298 A72 2.07350 -0.00029 0.00000 -0.00116 -0.00116 2.07233 A73 2.07598 0.00003 0.00000 0.00014 0.00014 2.07612 A74 2.13371 0.00026 0.00000 0.00102 0.00103 2.13473 A75 2.06508 -0.00018 0.00000 -0.00090 -0.00090 2.06418 A76 2.09559 0.00031 0.00000 0.00180 0.00180 2.09740 A77 2.12251 -0.00012 0.00000 -0.00091 -0.00091 2.12160 A78 2.08186 0.00003 0.00000 0.00011 0.00011 2.08197 A79 2.12239 -0.00019 0.00000 -0.00114 -0.00114 2.12125 A80 2.07893 0.00016 0.00000 0.00103 0.00103 2.07997 A81 2.08466 -0.00022 0.00000 -0.00091 -0.00091 2.08375 A82 2.05221 0.00001 0.00000 0.00001 0.00001 2.05222 A83 2.14631 0.00021 0.00000 0.00090 0.00090 2.14721 A84 3.13966 0.00004 0.00000 0.00219 0.00219 3.14185 A85 3.14459 -0.00006 0.00000 -0.00353 -0.00353 3.14106 D1 -0.00070 -0.00002 0.00000 -0.00162 -0.00162 -0.00232 D2 3.11845 0.00005 0.00000 0.00435 0.00436 3.12281 D3 0.00740 0.00001 0.00000 0.00102 0.00102 0.00842 D4 -3.10735 -0.00004 0.00000 -0.00133 -0.00132 -3.10867 D5 1.18138 0.00043 0.00000 0.02861 0.02861 1.20999 D6 -0.93122 0.00078 0.00000 0.03494 0.03493 -0.89629 D7 -3.02568 0.00042 0.00000 0.03062 0.03063 -2.99506 D8 0.00521 -0.00001 0.00000 -0.00052 -0.00052 0.00469 D9 3.10102 -0.00002 0.00000 0.00021 0.00021 3.10124 D10 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D47 -1.06393 0.00006 0.00000 -0.00781 -0.00781 -1.07174 D48 -0.02767 0.00001 0.00000 0.01538 0.01539 -0.01228 D49 3.13598 -0.00001 0.00000 0.01364 0.01364 -3.13357 D50 2.05570 0.00013 0.00000 0.01623 0.01623 2.07193 D51 -1.06384 0.00011 0.00000 0.01448 0.01448 -1.04935 D52 -2.12230 0.00010 0.00000 0.01579 0.01578 -2.10652 D53 1.04135 0.00008 0.00000 0.01404 0.01403 1.05538 D54 0.99845 -0.00019 0.00000 0.00128 0.00128 0.99972 D55 3.09590 -0.00024 0.00000 0.00035 0.00035 3.09625 D56 -1.09186 -0.00036 0.00000 -0.00176 -0.00176 -1.09362 D57 -1.13980 0.00034 0.00000 0.00761 0.00761 -1.13219 D58 0.95765 0.00029 0.00000 0.00668 0.00668 0.96433 D59 3.05308 0.00017 0.00000 0.00457 0.00457 3.05764 D60 3.07725 0.00011 0.00000 0.00531 0.00531 3.08256 D61 -1.10848 0.00006 0.00000 0.00439 0.00439 -1.10410 D62 0.98694 -0.00006 0.00000 0.00227 0.00227 0.98921 D63 2.35729 0.00005 0.00000 0.01414 0.01414 2.37143 D64 -0.80915 0.00014 0.00000 0.02080 0.02080 -0.78835 D65 -1.77988 0.00009 0.00000 0.01150 0.01150 -1.76838 D66 1.33686 0.00018 0.00000 0.01816 0.01816 1.35503 D67 0.29621 0.00009 0.00000 0.01308 0.01308 0.30930 D68 -2.87023 0.00018 0.00000 0.01975 0.01974 -2.85048 D69 -0.01258 -0.00001 0.00000 -0.00030 -0.00030 -0.01288 D70 -3.13605 -0.00003 0.00000 -0.00177 -0.00177 -3.13782 D71 3.09954 0.00004 0.00000 0.00222 0.00223 3.10177 D72 -0.02393 0.00002 0.00000 0.00075 0.00075 -0.02317 D73 2.86340 0.00001 0.00000 0.00104 0.00104 2.86444 D74 -0.28177 0.00002 0.00000 0.00197 0.00197 -0.27980 D75 -0.29723 0.00003 0.00000 0.00260 0.00260 -0.29463 D76 2.84078 0.00005 0.00000 0.00354 0.00354 2.84431 D77 3.12547 0.00002 0.00000 0.00126 0.00126 3.12673 D78 -0.03851 0.00007 0.00000 0.00325 0.00325 -0.03525 D79 -0.01258 0.00001 0.00000 0.00033 0.00033 -0.01224 D80 3.10664 0.00005 0.00000 0.00233 0.00233 3.10897 D81 -3.12851 -0.00003 0.00000 -0.00145 -0.00145 -3.12996 D82 0.00633 -0.00004 0.00000 -0.00202 -0.00203 0.00430 D83 0.00959 -0.00001 0.00000 -0.00054 -0.00054 0.00905 D84 -3.13876 -0.00003 0.00000 -0.00112 -0.00112 -3.13988 D85 0.00632 0.00000 0.00000 0.00025 0.00025 0.00657 D86 3.13751 0.00002 0.00000 0.00086 0.00086 3.13837 D87 -3.11312 -0.00004 0.00000 -0.00175 -0.00175 -3.11487 D88 0.01807 -0.00003 0.00000 -0.00114 -0.00114 0.01693 D89 3.14154 -0.00001 0.00000 -0.00052 -0.00052 3.14103 D90 0.00307 -0.00001 0.00000 -0.00065 -0.00065 0.00243 D91 0.01026 -0.00002 0.00000 -0.00109 -0.00109 0.00917 D92 -3.12821 -0.00003 0.00000 -0.00122 -0.00122 -3.12943 D93 3.13871 0.00001 0.00000 0.00031 0.00031 3.13902 D94 -0.00064 0.00003 0.00000 0.00119 0.00119 0.00056 D95 -0.00602 0.00001 0.00000 0.00044 0.00044 -0.00557 D96 3.13783 0.00003 0.00000 0.00132 0.00133 3.13915 D97 -0.00040 0.00000 0.00000 0.00015 0.00015 -0.00024 D98 -3.13516 0.00002 0.00000 0.00072 0.00072 -3.13444 D99 3.13893 -0.00002 0.00000 -0.00073 -0.00073 3.13820 D100 0.00416 -0.00000 0.00000 -0.00016 -0.00016 0.00400 D101 -3.12235 -0.00003 0.00000 -0.00155 -0.00155 -3.12390 D102 0.01142 0.00006 0.00000 0.00238 0.00239 0.01381 D103 -0.00162 -0.00000 0.00000 0.00011 0.00011 -0.00151 D104 3.13215 0.00008 0.00000 0.00404 0.00404 3.13619 D105 -0.01664 0.00005 0.00000 0.00248 0.00248 -0.01416 D106 3.12095 0.00003 0.00000 0.00150 0.00150 3.12245 D107 -3.13681 0.00002 0.00000 0.00075 0.00075 -3.13606 D108 0.00078 -0.00000 0.00000 -0.00023 -0.00023 0.00055 D109 -3.14034 -0.00001 0.00000 -0.00046 -0.00046 -3.14080 D110 0.00138 0.00000 0.00000 0.00004 0.00004 0.00142 D111 0.00917 -0.00010 0.00000 -0.00445 -0.00444 0.00472 D112 -3.13230 -0.00009 0.00000 -0.00395 -0.00395 -3.13625 D113 3.14153 0.00001 0.00000 0.00042 0.00042 -3.14123 D114 -0.00173 0.00002 0.00000 0.00086 0.00086 -0.00086 D115 -0.00019 -0.00000 0.00000 -0.00008 -0.00008 -0.00027 D116 3.13974 0.00001 0.00000 0.00037 0.00037 3.14010 D117 -0.00068 -0.00000 0.00000 -0.00004 -0.00004 -0.00071 D118 -3.14108 -0.00001 0.00000 -0.00032 -0.00033 -3.14140 D119 -3.14057 -0.00001 0.00000 -0.00049 -0.00049 -3.14106 D120 0.00221 -0.00002 0.00000 -0.00078 -0.00078 0.00143 D121 3.13804 -0.00002 0.00000 -0.00077 -0.00077 3.13727 D122 0.00038 0.00000 0.00000 0.00019 0.00019 0.00057 D123 -0.00471 -0.00001 0.00000 -0.00049 -0.00049 -0.00521 D124 3.14081 0.00001 0.00000 0.00048 0.00048 3.14128 Item Value Threshold Converged? Maximum Force 0.002470 0.000002 NO RMS Force 0.000368 0.000001 NO Maximum Displacement 0.117703 0.000006 NO RMS Displacement 0.030228 0.000004 NO Predicted change in Energy=-1.108548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973859 7.943061 6.673311 2 9 0 -2.003758 10.832767 2.814518 3 9 0 2.360280 9.390608 -0.054994 4 8 0 1.066586 8.410369 4.452434 5 7 0 1.110800 11.169334 5.106820 6 7 0 2.089536 10.894762 5.993288 7 7 0 2.739252 12.536790 4.583520 8 7 0 -0.488302 7.381568 6.482083 9 7 0 3.778212 4.265686 11.983626 10 6 0 3.040751 11.739604 5.639654 11 6 0 1.517827 12.145633 4.273973 12 6 0 -0.118584 10.415268 5.114522 13 6 0 -0.066619 9.182538 4.171650 14 6 0 -1.361203 8.326573 4.363930 15 6 0 -1.364232 7.105529 3.437461 16 6 0 -1.477355 7.875020 5.792405 17 6 0 -2.188801 7.259874 8.035165 18 6 0 -0.865023 7.032532 7.760073 19 6 0 2.991965 4.738138 11.270281 20 6 0 0.126755 6.453830 8.676122 21 6 0 -0.108501 6.389834 10.056644 22 6 0 0.825118 5.826590 10.909773 23 6 0 2.025341 5.319751 10.392622 24 6 0 2.275860 5.387994 9.016258 25 6 0 1.333067 5.950343 8.171011 26 6 0 0.053725 9.651143 2.726411 27 6 0 1.166700 9.298853 1.962598 28 6 0 1.280846 9.745503 0.655053 29 6 0 0.318693 10.545641 0.058730 30 6 0 -0.795483 10.905769 0.808729 31 6 0 -0.907277 10.457152 2.114101 32 1 0 3.983600 11.785567 6.167847 33 1 0 0.898182 12.534783 3.477872 34 1 0 0.919254 8.004922 5.326006 35 1 0 -2.224345 8.956866 4.130988 36 1 0 -2.737334 7.044604 8.940877 37 1 0 -1.022209 6.800854 10.473904 38 1 0 0.637355 5.783316 11.977285 39 1 0 3.206118 4.997444 8.617494 40 1 0 1.521408 5.998507 7.104305 41 1 0 1.938724 8.678779 2.400770 42 1 0 0.443907 10.876427 -0.966154 43 1 0 -1.580250 11.529574 0.395093 44 1 0 -0.944783 11.071950 4.835584 45 1 0 -0.268279 10.084347 6.143998 46 1 0 -0.475262 6.496845 3.617215 47 1 0 -2.251634 6.492572 3.614997 48 1 0 -1.366128 7.417596 2.390118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917497 0.000000 3 F 8.707383 5.418372 0.000000 4 O 4.634205 4.240023 4.790764 0.000000 5 N 5.435731 3.881804 5.600838 2.835853 0.000000 6 N 5.900249 5.183000 6.238389 3.097235 1.348755 7 N 7.622939 5.341274 5.617641 4.454474 2.189893 8 N 2.555354 5.259127 7.408376 2.756008 4.335395 9 N 9.344142 12.674000 13.160689 9.013887 10.102767 10 C 7.187330 5.852421 6.197568 4.048534 2.081786 11 C 6.602551 4.031772 5.199985 3.766652 1.346278 12 C 4.085857 3.003033 5.823967 2.421282 1.442241 13 C 4.030714 2.884020 4.878284 1.399728 2.491630 14 C 2.842706 3.015720 5.874393 2.430846 3.839789 15 C 3.709863 3.832669 5.593819 2.939669 5.042524 16 C 1.737858 4.230033 7.156572 2.924680 4.245124 17 C 1.713974 6.328899 9.522858 4.975655 5.894612 18 C 2.541122 6.340112 8.777151 4.070629 5.296864 19 C 8.185030 11.558620 12.259949 7.979687 9.104248 20 C 3.980310 7.620537 9.478696 4.748775 5.995352 21 C 4.697843 8.705173 10.832578 6.072113 6.987923 22 C 6.071184 9.929627 11.631210 6.959270 7.893085 23 C 6.760697 10.200718 11.217697 6.764389 7.936858 24 C 6.291050 9.296357 9.915425 5.605852 7.075660 25 C 4.976308 7.979003 8.975397 4.466604 6.056116 26 C 5.259452 2.374287 3.622746 2.354689 3.014740 27 C 6.416636 3.623598 2.346003 2.645507 3.658955 28 C 7.587538 4.078487 1.339886 4.030955 4.677012 29 C 7.833710 3.615327 2.348428 4.942000 5.147780 30 C 6.922158 2.342744 3.605630 4.792797 4.709242 31 C 5.601590 1.354231 4.064409 3.681475 3.679158 32 H 7.964081 6.928283 6.862561 4.779495 3.123860 33 H 6.803488 3.429017 4.950223 4.241335 2.136148 34 H 4.120119 4.779988 5.740370 0.974280 3.177772 35 H 2.837777 2.302337 6.223292 3.351449 4.119522 36 H 2.450515 7.240206 10.602598 6.039970 6.820669 37 H 4.422452 8.711254 11.358070 6.573561 7.241473 38 H 6.770340 10.790215 12.678989 7.981794 8.742805 39 H 7.116784 9.740038 9.758451 5.794254 7.403203 40 H 4.916754 7.362006 7.966531 3.613359 5.558417 41 H 6.552050 4.511543 2.591367 2.245439 3.769752 42 H 8.868325 4.504048 2.590435 5.985839 6.116498 43 H 7.363507 2.553139 4.506166 5.761701 5.438004 44 H 4.157444 2.294198 6.137435 3.358039 2.075687 45 H 3.490765 3.828506 6.768907 2.728636 2.038332 46 H 4.204075 4.666995 5.468023 2.595469 5.154286 47 H 3.461042 4.420350 6.567891 3.922987 5.950092 48 H 4.605068 3.500011 4.874163 3.340186 5.252730 6 7 8 9 10 6 N 0.000000 7 N 2.259609 0.000000 8 N 4.384827 6.371653 0.000000 9 N 9.092878 11.146846 7.627505 0.000000 10 C 1.320464 1.357140 5.670660 9.831036 0.000000 11 C 2.201721 1.319356 5.621087 11.253518 2.085485 12 C 2.424446 3.598617 3.348172 10.009344 3.465693 13 C 3.301376 4.392443 2.959630 9.999256 4.283617 14 C 4.599783 5.881146 2.478218 10.048092 5.714321 15 C 5.728792 6.902943 3.180122 10.370457 6.762262 16 C 4.677810 6.401037 1.302834 8.887040 5.947405 17 C 5.973763 8.002837 2.306202 7.756335 7.290725 18 C 5.173758 7.306035 1.377318 6.859553 6.473622 19 C 8.158741 10.275973 6.482810 1.162005 8.984813 20 C 5.547251 7.783119 2.460244 5.390797 6.756546 21 C 6.452643 8.709181 3.728977 4.830300 7.618899 22 C 7.173349 9.418713 4.873137 3.508611 8.224774 23 C 7.102042 9.291985 5.085450 2.591313 8.052097 24 C 6.284708 8.424320 4.246995 3.510258 7.233910 25 C 5.455456 7.630775 2.866752 4.832477 6.545188 26 C 4.045194 4.357506 4.421520 11.338914 4.665938 27 C 4.432269 4.452683 5.180806 11.514068 4.794797 28 C 5.520102 5.034986 6.532408 12.829723 5.649775 29 C 6.202963 5.504316 7.205697 13.914354 6.323122 30 C 5.933220 5.422510 6.685903 13.779975 6.224935 31 C 4.921431 4.870328 5.358547 12.557691 5.446204 32 H 2.100353 2.150077 6.284255 9.508632 1.081695 33 H 3.230528 2.147556 6.123990 12.207391 3.145825 34 H 3.188416 4.939788 1.925175 8.153492 4.306620 35 H 5.082635 6.136606 3.320099 10.940831 6.143366 36 H 6.841832 8.896272 3.349232 7.709283 8.144161 37 H 6.820481 9.041359 4.069020 5.634747 8.016786 38 H 8.002746 10.232065 5.832561 3.488297 9.023261 39 H 6.550692 8.563448 4.888023 3.491934 7.372353 40 H 5.052765 7.112429 2.517727 5.648328 6.116682 41 H 4.223685 4.504386 4.922431 10.709353 4.590587 42 H 7.151382 6.230914 8.280053 14.916980 7.150202 43 H 6.723846 6.100451 7.446459 14.689155 6.993082 44 H 3.252502 3.972582 4.066726 10.941957 4.120289 45 H 2.497755 4.182680 2.732714 9.183254 3.734156 46 H 5.618326 6.909976 2.998395 9.647121 6.628660 47 H 6.624296 7.898072 3.481355 10.552346 7.722689 48 H 6.084006 6.918908 4.185218 11.332879 6.975659 11 12 13 14 15 11 C 0.000000 12 C 2.525575 0.000000 13 C 3.361677 1.552847 0.000000 14 C 4.783527 2.543647 1.563840 0.000000 15 C 5.865890 3.913891 2.556716 1.532743 0.000000 16 C 5.432761 2.959501 2.515279 1.502642 2.480055 17 C 7.194185 4.772050 4.809058 3.911615 4.673609 18 C 6.631340 4.358786 4.258727 3.668041 4.351955 19 C 10.295261 8.933011 8.916176 8.917658 9.270063 20 C 7.328753 5.332746 5.270058 4.931144 5.485556 21 C 8.319462 6.374071 6.514146 6.142248 6.775150 22 C 9.189341 7.451944 7.580229 7.340161 7.890778 23 C 9.180855 7.643235 7.615636 7.540211 7.940559 24 C 8.290330 6.799293 6.584527 6.596031 6.879184 25 C 7.321384 5.602229 5.329268 5.234446 5.569235 26 C 3.280399 2.513295 1.524070 2.537317 2.999391 27 C 3.683735 3.582312 2.532689 3.619671 3.659441 28 C 4.348950 4.721637 3.807761 4.769650 4.659152 29 C 4.665423 5.076342 4.350015 5.126506 5.107096 30 C 4.347019 4.386187 3.848376 4.428515 4.655698 31 C 3.660211 3.102631 2.562198 3.131637 3.632281 32 H 3.129927 4.451418 5.211990 6.617075 7.612954 33 H 1.081283 2.864399 3.556644 4.857876 5.881917 34 H 4.313995 2.632794 1.921266 2.495904 3.096744 35 H 4.918591 2.743813 2.169877 1.093867 2.155973 36 H 8.118305 5.732383 5.869327 4.948295 5.672451 37 H 8.570740 6.527136 6.804702 6.306704 7.051336 38 H 10.029723 8.314081 8.542730 8.271975 8.870355 39 H 8.533060 7.257911 6.927579 7.073636 7.222525 40 H 6.767418 5.114351 4.610894 4.608578 4.795640 41 H 3.962969 3.822613 2.722350 3.855849 3.802547 42 H 5.497556 6.124025 5.433868 6.178185 6.072961 43 H 5.002331 5.064697 4.697024 5.104789 5.373531 44 H 2.744568 1.091624 2.186747 2.816551 4.226486 45 H 3.306973 1.091668 2.178092 2.729999 4.171308 46 H 6.025989 4.209892 2.772604 2.165728 1.092280 47 H 6.826433 4.710204 3.509995 2.171940 1.093031 48 H 5.849824 4.238488 2.824464 2.173061 1.092847 16 17 18 19 20 16 C 0.000000 17 C 2.431981 0.000000 18 C 2.226309 1.371038 0.000000 19 C 7.734466 6.607984 5.697557 0.000000 20 C 3.592878 2.534232 1.468899 4.228793 0.000000 21 C 4.718397 3.028364 2.501924 3.716706 1.401885 22 C 5.973683 4.404699 3.772463 2.451514 2.422877 23 C 6.321413 5.203909 4.268271 1.429308 2.799488 24 C 5.537611 4.939602 3.761336 2.452701 2.422880 25 C 4.154589 3.759904 2.484271 3.718449 1.401365 26 C 3.859941 6.239388 5.747955 10.284386 6.754792 27 C 4.866801 7.231382 6.547887 10.524480 7.365259 28 C 6.123624 8.525424 7.902296 11.861059 8.746690 29 C 6.575184 8.983725 8.547152 12.906292 9.541447 30 C 5.872599 8.213115 7.957888 12.721183 9.086592 31 C 4.530157 6.850102 6.603546 11.478103 7.756026 32 H 6.727211 7.878281 6.973928 8.756965 7.042309 33 H 5.719584 7.623848 7.191725 11.220216 8.037095 34 H 2.445023 4.189826 3.170784 7.092419 3.775873 35 H 2.118654 4.257187 4.326786 9.796789 5.696587 36 H 3.491419 1.080529 2.213592 6.600816 2.936343 37 H 4.824668 2.742094 2.728234 4.582860 2.161611 38 H 6.862941 5.070275 4.647855 2.671411 3.407048 39 H 6.180330 5.879017 4.631516 2.674020 3.406901 40 H 3.772924 4.027803 2.682218 4.594173 2.150113 41 H 4.880452 7.127143 6.268434 9.762490 6.900267 42 H 7.640538 10.051584 9.624753 13.924853 10.612890 43 H 6.518998 8.773333 8.658976 13.612438 9.861668 44 H 3.379276 5.129993 4.987575 9.849898 6.101227 45 H 2.542952 3.904172 3.504479 8.092584 4.443912 46 H 2.763152 4.799657 4.195492 8.583947 5.094784 47 H 2.692912 4.486712 4.404078 9.443344 5.592247 48 H 3.434700 5.706857 5.407014 10.248403 6.532334 21 22 23 24 25 21 C 0.000000 22 C 1.384455 0.000000 23 C 2.410652 1.401738 0.000000 24 C 2.787698 2.425370 1.400641 0.000000 25 C 2.413893 2.788215 2.410901 1.385474 0.000000 26 C 8.024635 9.065851 9.023249 7.916723 6.706438 27 C 8.694947 9.603396 9.361400 8.141202 7.055819 28 C 10.078726 10.987486 10.722024 9.480912 8.419952 29 C 10.835659 11.843608 11.705208 10.519940 9.378423 30 C 10.314530 11.421711 11.446032 10.355796 9.126344 31 C 8.959080 10.089953 10.174825 9.136110 7.875064 32 H 7.809095 8.244469 7.968079 7.208242 6.714747 33 H 9.058369 10.011910 10.056886 9.145945 8.097501 34 H 5.103305 5.994367 5.839877 4.722991 3.533637 35 H 6.795575 8.065344 8.396219 7.540196 6.165724 36 H 2.929918 4.248667 5.269322 5.280355 4.284654 37 H 1.085314 2.133492 3.389371 3.872746 3.402060 38 H 2.147797 1.084763 2.156978 3.407148 3.872936 39 H 3.872545 3.407520 2.156199 1.084861 2.148414 40 H 3.395003 3.872462 3.395245 2.144175 1.084276 41 H 8.248806 9.043132 8.669502 7.396459 6.411464 42 H 11.913720 12.910608 12.743601 11.538089 10.418478 43 H 11.042125 12.201160 12.309052 11.265570 10.004006 44 H 7.062651 8.218401 8.531712 7.756155 6.522617 45 H 5.383655 6.483565 6.783279 6.064507 4.874738 46 H 6.450753 7.437851 7.317425 6.160186 4.930089 47 H 6.789580 7.945042 8.099644 7.133857 5.822487 48 H 7.836679 8.939651 8.941089 7.828735 6.546542 26 27 28 29 30 26 C 0.000000 27 C 1.395074 0.000000 28 C 2.409409 1.386435 0.000000 29 C 2.826103 2.428644 1.386204 0.000000 30 C 2.443919 2.786351 2.383479 1.390532 0.000000 31 C 1.395744 2.380334 2.724546 2.394866 1.384828 32 H 5.642974 5.639396 6.469748 7.231201 7.234212 33 H 3.097286 3.583211 3.986831 3.997877 3.556193 34 H 3.196417 3.612202 4.997817 5.878786 5.635692 35 H 2.764863 4.039562 4.999044 5.057128 4.108196 36 H 7.294083 8.307797 9.596640 10.024425 9.209300 37 H 8.324988 9.136391 10.506420 11.148870 10.503206 38 H 10.043873 10.627002 12.012741 12.838740 12.370497 39 H 8.142441 8.182236 9.468432 10.600573 10.578181 40 H 5.887427 6.120069 7.462620 8.471309 8.311647 41 H 2.145869 1.082824 2.149007 3.405118 3.869104 42 H 3.910064 3.404227 2.146571 1.084198 2.164985 43 H 3.410780 3.870261 3.381769 2.165005 1.084476 44 H 2.732091 3.981995 4.918306 4.969075 4.033047 45 H 3.459950 4.490019 5.713417 6.130891 5.423815 46 H 3.320084 3.644865 4.734141 5.448479 5.237245 47 H 4.010092 4.721296 5.641032 5.973356 5.428795 48 H 2.667922 3.183884 3.928877 4.249548 3.872180 31 32 33 34 35 31 C 0.000000 32 H 6.489855 0.000000 33 H 3.071825 4.161381 0.000000 34 H 4.434635 4.938845 4.892411 0.000000 35 H 2.837845 7.119616 4.793562 3.495209 0.000000 36 H 7.848533 8.679711 8.555903 5.230691 5.201436 37 H 9.125132 8.273307 9.247179 5.632043 6.806328 38 H 11.023296 8.998553 10.857733 7.018156 8.934491 39 H 9.435176 7.258365 9.410301 5.010844 8.080575 40 H 7.119000 6.358412 7.500822 2.747842 5.623448 41 H 3.368162 5.293819 4.136623 3.170238 4.516872 42 H 3.389610 8.015605 4.765068 6.932732 6.065076 43 H 2.134940 8.021636 4.081250 6.556264 4.581550 44 H 2.790314 5.154914 2.716576 3.622404 2.570470 45 H 4.097240 4.579650 3.804406 2.530485 3.024834 46 H 4.257936 7.372771 6.193744 2.671879 3.061855 47 H 4.447233 8.568021 6.815311 3.907593 2.517883 48 H 3.086362 7.872102 5.700519 3.766611 2.477199 36 37 38 39 40 36 H 0.000000 37 H 2.313274 0.000000 38 H 4.711597 2.459613 0.000000 39 H 6.294447 4.957550 4.301666 0.000000 40 H 4.754387 4.297435 4.957196 2.475907 0.000000 41 H 8.204209 8.801660 10.088950 7.335269 5.429664 42 H 11.088391 12.232527 13.910781 11.577502 9.491439 43 H 9.720299 11.146956 13.118096 11.540620 9.231820 44 H 6.023801 7.073818 9.026445 8.272391 6.080215 45 H 4.812358 5.486148 7.303854 6.638237 4.562812 46 H 5.810197 6.885184 8.463913 6.387766 4.049053 47 H 5.376397 6.975036 8.875650 7.552976 5.162869 48 H 6.703116 8.114570 9.929682 8.095849 5.707472 41 42 43 44 45 41 H 0.000000 42 H 4.289558 0.000000 43 H 4.953075 2.525234 0.000000 44 H 4.468804 5.968824 4.509013 0.000000 45 H 4.567083 7.189497 6.071232 1.773405 0.000000 46 H 3.473888 6.405691 6.077123 4.757779 4.392908 47 H 4.879851 6.889925 6.015806 4.916136 4.819791 48 H 3.537336 5.148233 4.575405 4.417254 4.733756 46 47 48 46 H 0.000000 47 H 1.776378 0.000000 48 H 1.774032 1.772038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2314395 0.0727618 0.0657051 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.3408783051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-97095.chk" B after Tr= 0.020277 -0.008708 0.011638 Rot= 1.000000 0.000362 0.000237 -0.000368 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1330 706. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2363 80. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74123552 A.U. after 10 cycles NFock= 10 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 0.000445372 -0.000226879 -0.000272858 2 9 -0.000068083 -0.000319746 -0.000073261 3 9 0.000412317 -0.000151148 -0.000226040 4 8 0.001310468 0.001240271 -0.001618069 5 7 0.001523511 0.000311045 0.000627744 6 7 -0.000258557 -0.000708669 0.000685634 7 7 0.000370602 0.000755634 -0.000397948 8 7 -0.000521186 -0.000560736 0.000580120 9 7 -0.000055425 -0.000086563 0.000062065 10 6 -0.001406096 -0.000086130 -0.000849616 11 6 0.000019746 -0.000184961 0.000284910 12 6 -0.000170218 -0.000092662 -0.000239163 13 6 -0.000105288 0.000130019 0.000133454 14 6 0.000307007 0.000013675 -0.000288451 15 6 -0.000147473 -0.000003230 -0.000040344 16 6 -0.001279426 0.000634902 0.000068621 17 6 0.000265455 0.000009093 -0.000085068 18 6 0.000084607 -0.000147173 0.000449523 19 6 0.000199918 0.000128909 -0.000064933 20 6 0.000139065 -0.000074293 0.000006031 21 6 -0.000073547 0.000052881 -0.000173228 22 6 0.000230735 -0.000126812 0.000059517 23 6 -0.000284790 0.000038041 -0.000026326 24 6 0.000188964 -0.000123652 0.000154708 25 6 -0.000281586 0.000163708 0.000038263 26 6 -0.000026966 -0.000241280 0.000148927 27 6 -0.000079962 -0.000126714 0.000062586 28 6 -0.000628210 0.000233211 0.000451658 29 6 0.000250461 -0.000084623 -0.000166950 30 6 -0.000064929 -0.000010543 0.000077025 31 6 -0.000177871 -0.000020691 0.000092433 32 1 -0.000128898 -0.000036425 -0.000052381 33 1 0.000162040 0.000129926 0.000025818 34 1 -0.000345285 -0.000647205 0.000837959 35 1 -0.000080173 0.000100552 -0.000106863 36 1 -0.000005060 0.000034205 -0.000062967 37 1 0.000014437 -0.000026759 -0.000008087 38 1 0.000003646 0.000002662 -0.000045073 39 1 -0.000054359 0.000023224 0.000018482 40 1 0.000063989 -0.000065910 0.000032979 41 1 0.000050961 -0.000012985 0.000025983 42 1 -0.000059725 0.000022675 0.000030914 43 1 0.000021505 0.000004155 -0.000029154 44 1 0.000221400 0.000164617 -0.000011936 45 1 0.000110248 0.000009056 -0.000132819 46 1 -0.000031844 0.000000097 -0.000014668 47 1 -0.000051666 -0.000059690 -0.000009185 48 1 -0.000009831 0.000022921 0.000040033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618069 RMS 0.000378023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001352812 RMS 0.000302922 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= -5.66D-05 DEPred=-1.11D-04 R= 5.11D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 5.0454D-01 3.8894D-01 Trust test= 5.11D-01 RLast= 1.30D-01 DXMaxT set to 3.89D-01 ITU= 1 0 Eigenvalues --- 0.00221 0.00250 0.00333 0.00516 0.00747 Eigenvalues --- 0.01102 0.01176 0.01286 0.01362 0.01491 Eigenvalues --- 0.01694 0.01704 0.01721 0.01724 0.01802 Eigenvalues --- 0.02008 0.02076 0.02081 0.02141 0.02149 Eigenvalues --- 0.02170 0.02183 0.02183 0.02187 0.02212 Eigenvalues --- 0.02213 0.02219 0.02231 0.02240 0.02242 Eigenvalues --- 0.02254 0.02265 0.02269 0.02280 0.02359 Eigenvalues --- 0.02471 0.02523 0.02557 0.04195 0.04374 Eigenvalues --- 0.04664 0.05156 0.05397 0.05586 0.05630 Eigenvalues --- 0.05833 0.06451 0.07242 0.09555 0.12744 Eigenvalues --- 0.15427 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 0.16005 0.16408 Eigenvalues --- 0.17272 0.17600 0.18449 0.21986 0.22093 Eigenvalues --- 0.22373 0.22865 0.23427 0.23528 0.23671 Eigenvalues --- 0.23809 0.24524 0.24551 0.24725 0.24990 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26119 0.27395 0.29158 0.29250 Eigenvalues --- 0.30664 0.31296 0.33205 0.33818 0.34397 Eigenvalues --- 0.34486 0.34510 0.34541 0.34572 0.34759 Eigenvalues --- 0.35332 0.35419 0.35426 0.35453 0.35482 Eigenvalues --- 0.35504 0.35655 0.35816 0.35852 0.35926 Eigenvalues --- 0.36051 0.38979 0.41025 0.41710 0.42444 Eigenvalues --- 0.42969 0.43173 0.45179 0.45503 0.45757 Eigenvalues --- 0.46741 0.46758 0.47007 0.47042 0.47618 Eigenvalues --- 0.47802 0.48132 0.48238 0.49054 0.52014 Eigenvalues --- 0.52504 0.53956 0.54464 0.56841 0.59240 Eigenvalues --- 0.62243 0.64085 1.26593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.46137243D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91132 0.08868 Iteration 1 RMS(Cart)= 0.03160484 RMS(Int)= 0.00019538 Iteration 2 RMS(Cart)= 0.00034178 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28407 -0.00049 0.00006 -0.00142 -0.00136 3.28272 R2 3.23894 0.00013 0.00010 -0.00051 -0.00041 3.23853 R3 2.55913 -0.00007 0.00012 -0.00090 -0.00078 2.55834 R4 2.53202 0.00049 -0.00027 0.00234 0.00208 2.53410 R5 2.64510 0.00030 -0.00024 0.00206 0.00182 2.64692 R6 1.84112 0.00107 -0.00013 0.00220 0.00207 1.84319 R7 2.54878 -0.00069 -0.00014 0.00012 -0.00002 2.54876 R8 2.54410 0.00016 0.00026 -0.00154 -0.00128 2.54281 R9 2.72544 0.00034 -0.00029 0.00248 0.00219 2.72763 R10 2.49531 -0.00002 -0.00003 0.00016 0.00013 2.49545 R11 2.56462 0.00003 -0.00004 0.00030 0.00026 2.56489 R12 2.49322 -0.00050 -0.00036 0.00187 0.00151 2.49473 R13 2.46200 0.00062 -0.00005 0.00099 0.00094 2.46294 R14 2.60275 0.00015 -0.00005 0.00055 0.00050 2.60325 R15 2.19587 0.00004 -0.00005 0.00032 0.00028 2.19615 R16 2.04411 -0.00014 -0.00006 0.00013 0.00007 2.04418 R17 2.04333 -0.00007 0.00002 -0.00029 -0.00026 2.04307 R18 2.93445 0.00015 0.00001 0.00028 0.00029 2.93475 R19 2.06287 -0.00007 0.00009 -0.00075 -0.00065 2.06222 R20 2.06295 -0.00014 0.00005 -0.00059 -0.00055 2.06241 R21 2.95523 0.00096 0.00015 0.00141 0.00156 2.95679 R22 2.88007 -0.00062 -0.00011 -0.00061 -0.00073 2.87935 R23 2.89646 0.00004 -0.00000 0.00012 0.00012 2.89658 R24 2.83958 0.00088 0.00003 0.00164 0.00167 2.84125 R25 2.06711 0.00014 0.00008 -0.00022 -0.00015 2.06696 R26 2.06411 -0.00003 -0.00003 0.00012 0.00010 2.06421 R27 2.06553 0.00007 0.00005 -0.00017 -0.00012 2.06541 R28 2.06518 -0.00003 -0.00001 -0.00002 -0.00003 2.06515 R29 2.59089 -0.00026 -0.00002 -0.00024 -0.00026 2.59062 R30 2.04190 -0.00006 -0.00003 0.00013 0.00009 2.04200 R31 2.77582 0.00013 0.00001 0.00019 0.00020 2.77602 R32 2.70100 0.00008 0.00010 -0.00051 -0.00042 2.70058 R33 2.64918 -0.00008 -0.00012 0.00067 0.00055 2.64973 R34 2.64820 -0.00011 -0.00014 0.00075 0.00061 2.64881 R35 2.61624 0.00015 0.00001 0.00013 0.00014 2.61638 R36 2.05095 -0.00003 0.00003 -0.00028 -0.00024 2.05070 R37 2.64890 -0.00019 -0.00011 0.00044 0.00033 2.64923 R38 2.04990 -0.00004 0.00001 -0.00013 -0.00012 2.04978 R39 2.64683 -0.00012 -0.00009 0.00042 0.00033 2.64716 R40 2.61817 0.00017 0.00002 0.00009 0.00012 2.61828 R41 2.05009 -0.00006 -0.00000 -0.00009 -0.00009 2.05000 R42 2.04898 -0.00002 0.00000 -0.00005 -0.00005 2.04893 R43 2.63631 -0.00023 -0.00007 0.00011 0.00004 2.63635 R44 2.63757 -0.00008 -0.00001 -0.00003 -0.00004 2.63753 R45 2.61998 -0.00014 0.00001 -0.00028 -0.00027 2.61971 R46 2.04624 0.00005 0.00001 0.00004 0.00005 2.04629 R47 2.61955 -0.00006 0.00001 -0.00015 -0.00014 2.61941 R48 2.62772 0.00012 0.00001 0.00011 0.00012 2.62784 R49 2.04884 -0.00003 -0.00001 0.00002 0.00001 2.04884 R50 2.61695 0.00001 -0.00003 0.00022 0.00019 2.61714 R51 2.04936 -0.00000 0.00001 -0.00006 -0.00005 2.04931 A1 1.56352 0.00034 -0.00004 0.00111 0.00107 1.56459 A2 1.86190 -0.00012 0.00036 -0.00292 -0.00256 1.85934 A3 1.91222 0.00058 0.00014 0.00054 0.00068 1.91290 A4 2.10437 -0.00021 -0.00036 0.00192 0.00156 2.10593 A5 2.26552 -0.00037 0.00021 -0.00232 -0.00211 2.26341 A6 1.78900 -0.00103 -0.00043 -0.00005 -0.00048 1.78852 A7 1.78657 -0.00088 -0.00028 -0.00055 -0.00083 1.78573 A8 1.96009 0.00053 0.00015 0.00058 0.00073 1.96081 A9 2.00887 0.00115 0.00049 0.00005 0.00054 2.00941 A10 2.12270 -0.00061 -0.00024 -0.00019 -0.00044 2.12227 A11 2.15158 -0.00054 -0.00025 0.00014 -0.00011 2.15147 A12 1.92810 0.00019 0.00007 0.00003 0.00010 1.92820 A13 2.14504 0.00011 0.00007 0.00007 0.00014 2.14518 A14 2.21001 -0.00029 -0.00014 -0.00012 -0.00026 2.20975 A15 1.96415 0.00057 0.00015 0.00073 0.00087 1.96503 A16 1.90632 -0.00031 0.00021 -0.00204 -0.00183 1.90449 A17 1.85502 -0.00023 -0.00033 0.00051 0.00018 1.85520 A18 1.92594 0.00008 -0.00011 0.00222 0.00211 1.92805 A19 1.91404 -0.00025 -0.00006 -0.00100 -0.00106 1.91298 A20 1.89604 0.00012 0.00015 -0.00055 -0.00040 1.89564 A21 1.92114 -0.00045 0.00012 -0.00113 -0.00101 1.92014 A22 1.92153 0.00110 0.00035 0.00428 0.00463 1.92616 A23 1.87121 -0.00041 -0.00035 -0.00086 -0.00121 1.87000 A24 1.90938 -0.00008 0.00020 -0.00062 -0.00042 1.90897 A25 1.91170 0.00073 -0.00003 0.00134 0.00130 1.91300 A26 1.92864 -0.00090 -0.00030 -0.00302 -0.00332 1.92532 A27 1.94266 -0.00025 -0.00005 0.00142 0.00136 1.94402 A28 1.92341 0.00135 0.00050 0.00490 0.00539 1.92880 A29 1.88772 -0.00046 -0.00025 -0.00238 -0.00263 1.88509 A30 1.91248 -0.00053 -0.00005 0.00067 0.00061 1.91309 A31 1.90578 0.00024 -0.00003 -0.00222 -0.00225 1.90352 A32 1.89083 -0.00035 -0.00013 -0.00261 -0.00273 1.88810 A33 1.92075 0.00003 -0.00018 0.00134 0.00117 1.92192 A34 1.92855 0.00004 0.00019 -0.00108 -0.00089 1.92766 A35 1.93029 -0.00006 -0.00005 0.00004 -0.00001 1.93028 A36 1.89813 -0.00003 0.00006 -0.00045 -0.00039 1.89775 A37 1.89468 0.00001 -0.00010 0.00072 0.00061 1.89530 A38 1.89061 0.00000 0.00008 -0.00058 -0.00050 1.89011 A39 1.98255 -0.00058 -0.00006 -0.00103 -0.00110 1.98145 A40 2.13728 -0.00026 -0.00021 0.00055 0.00034 2.13762 A41 2.16322 0.00084 0.00026 0.00035 0.00060 2.16382 A42 1.92721 0.00012 0.00006 -0.00024 -0.00018 1.92703 A43 2.10935 -0.00010 0.00007 -0.00078 -0.00071 2.10865 A44 2.24631 -0.00002 -0.00014 0.00101 0.00087 2.24718 A45 1.99133 -0.00041 -0.00011 -0.00041 -0.00052 1.99080 A46 2.08727 0.00030 0.00004 0.00054 0.00058 2.08785 A47 2.20447 0.00011 0.00006 -0.00012 -0.00005 2.20442 A48 2.11625 -0.00009 0.00009 -0.00082 -0.00074 2.11551 A49 2.09205 0.00018 0.00002 0.00031 0.00034 2.09239 A50 2.07488 -0.00009 -0.00011 0.00051 0.00040 2.07528 A51 2.10858 0.00005 0.00006 -0.00029 -0.00022 2.10836 A52 2.09739 -0.00002 -0.00013 0.00083 0.00070 2.09809 A53 2.07704 -0.00003 0.00006 -0.00052 -0.00046 2.07658 A54 2.09113 0.00001 0.00012 -0.00078 -0.00067 2.09046 A55 2.10125 -0.00001 0.00012 -0.00085 -0.00073 2.10052 A56 2.09076 -0.00000 -0.00024 0.00164 0.00140 2.09216 A57 2.09400 0.00004 0.00010 -0.00054 -0.00044 2.09356 A58 2.09702 -0.00003 0.00015 -0.00109 -0.00094 2.09607 A59 2.09217 -0.00001 -0.00025 0.00163 0.00138 2.09355 A60 2.09159 -0.00000 0.00018 -0.00123 -0.00105 2.09054 A61 2.09097 0.00001 -0.00024 0.00165 0.00140 2.09237 A62 2.10062 -0.00000 0.00006 -0.00042 -0.00036 2.10026 A63 2.10796 0.00004 -0.00000 0.00016 0.00016 2.10812 A64 2.08078 0.00007 -0.00016 0.00136 0.00120 2.08198 A65 2.09442 -0.00011 0.00016 -0.00152 -0.00136 2.09306 A66 2.09964 -0.00015 -0.00015 0.00068 0.00052 2.10016 A67 2.14028 -0.00003 0.00005 -0.00035 -0.00031 2.13997 A68 2.04309 0.00019 0.00010 -0.00021 -0.00011 2.04298 A69 2.09518 -0.00010 -0.00000 -0.00034 -0.00034 2.09484 A70 2.08502 0.00005 -0.00012 0.00101 0.00089 2.08590 A71 2.10298 0.00005 0.00012 -0.00066 -0.00054 2.10244 A72 2.07233 -0.00011 0.00010 -0.00099 -0.00088 2.07145 A73 2.07612 -0.00000 -0.00001 0.00008 0.00007 2.07619 A74 2.13473 0.00011 -0.00009 0.00091 0.00082 2.13555 A75 2.06418 -0.00007 0.00008 -0.00066 -0.00059 2.06360 A76 2.09740 0.00010 -0.00016 0.00141 0.00125 2.09865 A77 2.12160 -0.00003 0.00008 -0.00075 -0.00067 2.12094 A78 2.08197 -0.00004 -0.00001 0.00003 0.00002 2.08199 A79 2.12125 -0.00002 0.00010 -0.00081 -0.00071 2.12053 A80 2.07997 0.00005 -0.00009 0.00079 0.00069 2.08066 A81 2.08375 -0.00005 0.00008 -0.00069 -0.00061 2.08314 A82 2.05222 0.00015 -0.00000 0.00042 0.00042 2.05264 A83 2.14721 -0.00010 -0.00008 0.00028 0.00020 2.14741 A84 3.14185 -0.00014 -0.00019 -0.00426 -0.00446 3.13740 A85 3.14106 0.00017 0.00031 0.00439 0.00470 3.14576 D1 -0.00232 0.00011 0.00014 0.00452 0.00467 0.00235 D2 3.12281 -0.00010 -0.00039 -0.00342 -0.00381 3.11900 D3 0.00842 -0.00008 -0.00009 -0.00312 -0.00321 0.00521 D4 -3.10867 -0.00004 0.00012 -0.00275 -0.00264 -3.11131 D5 1.20999 0.00015 -0.00254 0.02548 0.02294 1.23293 D6 -0.89629 -0.00017 -0.00310 0.02423 0.02113 -0.87515 D7 -2.99506 0.00054 -0.00272 0.02595 0.02323 -2.97182 D8 0.00469 -0.00002 0.00005 -0.00120 -0.00116 0.00354 D9 3.10124 0.00003 -0.00002 0.00163 0.00162 3.10286 D10 -0.00595 -0.00002 -0.00012 0.00077 0.00065 -0.00530 D11 -3.13997 0.00005 -0.00031 0.00387 0.00355 -3.13642 D12 -3.09705 -0.00008 -0.00003 -0.00256 -0.00259 -3.09964 D13 0.05212 -0.00001 -0.00022 0.00053 0.00031 0.05243 D14 -1.59373 0.00016 -0.00036 0.00651 0.00615 -1.58758 D15 2.54415 -0.00011 -0.00047 0.00464 0.00417 2.54832 D16 0.50163 0.00003 -0.00057 0.00604 0.00547 0.50710 D17 1.49260 0.00025 -0.00044 0.01011 0.00966 1.50226 D18 -0.65270 -0.00002 -0.00056 0.00824 0.00768 -0.64502 D19 -2.69523 0.00012 -0.00065 0.00963 0.00898 -2.68624 D20 -0.00210 0.00005 0.00004 0.00130 0.00134 -0.00076 D21 3.13236 0.00001 -0.00001 0.00036 0.00035 3.13270 D22 -0.00131 -0.00006 -0.00011 -0.00086 -0.00097 -0.00227 D23 -3.13563 -0.00001 -0.00006 0.00010 0.00005 -3.13559 D24 0.00429 0.00004 0.00013 0.00002 0.00015 0.00444 D25 3.13796 -0.00003 0.00033 -0.00321 -0.00288 3.13508 D26 -0.00452 -0.00011 -0.00015 -0.00461 -0.00476 -0.00928 D27 -3.12937 0.00011 0.00039 0.00347 0.00386 -3.12550 D28 0.01137 0.00005 0.00008 0.00215 0.00223 0.01360 D29 3.13753 0.00005 -0.00004 0.00268 0.00265 3.14018 D30 0.91041 -0.00056 -0.00336 0.00170 -0.00166 0.90875 D31 3.02397 0.00046 -0.00272 0.00589 0.00317 3.02714 D32 -1.14281 -0.00023 -0.00298 0.00262 -0.00037 -1.14318 D33 3.04467 -0.00050 -0.00307 0.00119 -0.00188 3.04279 D34 -1.12495 0.00052 -0.00243 0.00538 0.00295 -1.12200 D35 0.99146 -0.00018 -0.00269 0.00211 -0.00058 0.99087 D36 -1.15050 -0.00046 -0.00300 0.00127 -0.00173 -1.15223 D37 0.96307 0.00056 -0.00235 0.00546 0.00310 0.96617 D38 3.07947 -0.00013 -0.00262 0.00219 -0.00044 3.07904 D39 -1.04192 0.00016 0.00087 0.01568 0.01655 -1.02536 D40 1.08366 0.00024 0.00112 0.02086 0.02198 1.10564 D41 -3.13548 0.00031 0.00110 0.01908 0.02019 -3.11529 D42 3.12794 0.00008 0.00037 0.01477 0.01514 -3.14011 D43 -1.02967 0.00016 0.00061 0.01995 0.02057 -1.00910 D44 1.03438 0.00023 0.00059 0.01818 0.01877 1.05314 D45 1.02182 -0.00022 0.00047 0.01542 0.01588 1.03770 D46 -3.13579 -0.00014 0.00072 0.02059 0.02131 -3.11448 D47 -1.07174 -0.00006 0.00069 0.01882 0.01951 -1.05223 D48 -0.01228 0.00013 -0.00136 -0.02098 -0.02234 -0.03462 D49 -3.13357 0.00000 -0.00121 -0.02794 -0.02915 3.12047 D50 2.07193 -0.00024 -0.00144 -0.02209 -0.02353 2.04840 D51 -1.04935 -0.00037 -0.00128 -0.02905 -0.03034 -1.07969 D52 -2.10652 -0.00043 -0.00140 -0.02391 -0.02531 -2.13183 D53 1.05538 -0.00056 -0.00124 -0.03087 -0.03212 1.02326 D54 0.99972 0.00058 -0.00011 0.00629 0.00618 1.00590 D55 3.09625 0.00059 -0.00003 0.00591 0.00588 3.10213 D56 -1.09362 0.00058 0.00016 0.00451 0.00467 -1.08896 D57 -1.13219 -0.00060 -0.00067 -0.00130 -0.00197 -1.13416 D58 0.96433 -0.00058 -0.00059 -0.00168 -0.00227 0.96206 D59 3.05764 -0.00060 -0.00040 -0.00308 -0.00348 3.05416 D60 3.08256 0.00000 -0.00047 0.00279 0.00232 3.08488 D61 -1.10410 0.00002 -0.00039 0.00241 0.00202 -1.10208 D62 0.98921 0.00001 -0.00020 0.00101 0.00081 0.99002 D63 2.37143 -0.00002 -0.00125 0.00467 0.00341 2.37485 D64 -0.78835 -0.00027 -0.00184 -0.00412 -0.00597 -0.79432 D65 -1.76838 0.00020 -0.00102 0.01014 0.00912 -1.75926 D66 1.35503 -0.00005 -0.00161 0.00135 -0.00026 1.35476 D67 0.30930 -0.00003 -0.00116 0.00630 0.00514 0.31444 D68 -2.85048 -0.00028 -0.00175 -0.00249 -0.00424 -2.85473 D69 -0.01288 0.00004 0.00003 0.00129 0.00132 -0.01156 D70 -3.13782 0.00004 0.00016 0.00071 0.00086 -3.13696 D71 3.10177 -0.00001 -0.00020 0.00086 0.00066 3.10243 D72 -0.02317 -0.00001 -0.00007 0.00027 0.00020 -0.02297 D73 2.86444 0.00001 -0.00009 0.00103 0.00094 2.86538 D74 -0.27980 0.00001 -0.00018 0.00155 0.00137 -0.27843 D75 -0.29463 0.00000 -0.00023 0.00164 0.00141 -0.29322 D76 2.84431 -0.00000 -0.00031 0.00215 0.00184 2.84615 D77 3.12673 0.00001 -0.00011 0.00111 0.00100 3.12772 D78 -0.03525 0.00001 -0.00029 0.00225 0.00196 -0.03329 D79 -0.01224 0.00001 -0.00003 0.00060 0.00057 -0.01167 D80 3.10897 0.00001 -0.00021 0.00174 0.00154 3.11050 D81 -3.12996 -0.00001 0.00013 -0.00117 -0.00104 -3.13100 D82 0.00430 -0.00002 0.00018 -0.00171 -0.00153 0.00277 D83 0.00905 -0.00001 0.00005 -0.00067 -0.00062 0.00843 D84 -3.13988 -0.00002 0.00010 -0.00121 -0.00111 -3.14099 D85 0.00657 -0.00000 -0.00002 0.00007 0.00004 0.00662 D86 3.13837 -0.00001 -0.00008 0.00027 0.00019 3.13857 D87 -3.11487 -0.00000 0.00015 -0.00108 -0.00092 -3.11579 D88 0.01693 -0.00001 0.00010 -0.00087 -0.00077 0.01616 D89 3.14103 -0.00002 0.00005 -0.00079 -0.00075 3.14028 D90 0.00243 -0.00001 0.00006 -0.00068 -0.00062 0.00181 D91 0.00917 -0.00001 0.00010 -0.00098 -0.00088 0.00829 D92 -3.12943 -0.00000 0.00011 -0.00087 -0.00076 -3.13019 D93 3.13902 0.00002 -0.00003 0.00073 0.00070 3.13972 D94 0.00056 0.00001 -0.00011 0.00109 0.00098 0.00154 D95 -0.00557 0.00001 -0.00004 0.00061 0.00057 -0.00500 D96 3.13915 0.00001 -0.00012 0.00097 0.00086 3.14001 D97 -0.00024 -0.00000 -0.00001 0.00006 0.00005 -0.00019 D98 -3.13444 0.00001 -0.00006 0.00060 0.00053 -3.13391 D99 3.13820 0.00000 0.00006 -0.00030 -0.00023 3.13797 D100 0.00400 0.00001 0.00001 0.00024 0.00025 0.00425 D101 -3.12390 -0.00002 0.00014 -0.00237 -0.00224 -3.12613 D102 0.01381 -0.00007 -0.00021 -0.00189 -0.00211 0.01170 D103 -0.00151 0.00011 -0.00001 0.00421 0.00420 0.00269 D104 3.13619 0.00005 -0.00036 0.00469 0.00433 3.14053 D105 -0.01416 -0.00013 -0.00022 -0.00129 -0.00151 -0.01567 D106 3.12245 0.00004 -0.00013 0.00320 0.00306 3.12552 D107 -3.13606 -0.00026 -0.00007 -0.00805 -0.00812 3.13901 D108 0.00055 -0.00008 0.00002 -0.00356 -0.00354 -0.00299 D109 -3.14080 -0.00004 0.00004 -0.00182 -0.00178 3.14061 D110 0.00142 -0.00006 -0.00000 -0.00210 -0.00210 -0.00068 D111 0.00472 0.00001 0.00039 -0.00230 -0.00191 0.00281 D112 -3.13625 -0.00000 0.00035 -0.00258 -0.00223 -3.13848 D113 -3.14123 -0.00004 -0.00004 -0.00123 -0.00127 3.14069 D114 -0.00086 0.00001 -0.00008 0.00075 0.00067 -0.00019 D115 -0.00027 -0.00002 0.00001 -0.00095 -0.00094 -0.00121 D116 3.14010 0.00003 -0.00003 0.00103 0.00100 3.14110 D117 -0.00071 0.00005 0.00000 0.00168 0.00168 0.00096 D118 -3.14140 0.00008 0.00003 0.00256 0.00259 -3.13882 D119 -3.14106 0.00000 0.00004 -0.00033 -0.00029 -3.14135 D120 0.00143 0.00003 0.00007 0.00055 0.00062 0.00205 D121 3.13727 0.00018 0.00007 0.00503 0.00510 -3.14082 D122 0.00057 0.00000 -0.00002 0.00062 0.00060 0.00117 D123 -0.00521 0.00015 0.00004 0.00417 0.00421 -0.00099 D124 3.14128 -0.00003 -0.00004 -0.00025 -0.00029 3.14100 Item Value Threshold Converged? Maximum Force 0.001353 0.000002 NO RMS Force 0.000303 0.000001 NO Maximum Displacement 0.153718 0.000006 NO RMS Displacement 0.031552 0.000004 NO Predicted change in Energy=-7.385997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966932 7.941285 6.660592 2 9 0 -2.037827 10.775478 2.823233 3 9 0 2.349450 9.471952 -0.077182 4 8 0 1.092416 8.404974 4.420195 5 7 0 1.140597 11.157187 5.103168 6 7 0 2.134380 10.871942 5.969275 7 7 0 2.754729 12.540598 4.576747 8 7 0 -0.481761 7.378013 6.485472 9 7 0 3.743764 4.269145 12.023965 10 6 0 3.076498 11.726273 5.613833 11 6 0 1.529238 12.148875 4.280884 12 6 0 -0.088415 10.400404 5.117866 13 6 0 -0.047227 9.177241 4.161836 14 6 0 -1.341568 8.320506 4.358965 15 6 0 -1.347577 7.096557 3.436250 16 6 0 -1.465459 7.874647 5.789507 17 6 0 -2.191026 7.260957 8.028835 18 6 0 -0.866107 7.031185 7.762077 19 6 0 2.966861 4.742764 11.300983 20 6 0 0.119382 6.452762 8.685234 21 6 0 -0.125909 6.390709 10.064394 22 6 0 0.801903 5.828916 10.924905 23 6 0 2.005820 5.321994 10.416006 24 6 0 2.266635 5.387368 9.041237 25 6 0 1.329304 5.948300 8.188905 26 6 0 0.053915 9.658624 2.719734 27 6 0 1.170209 9.338248 1.946723 28 6 0 1.264168 9.794959 0.641200 29 6 0 0.277838 10.572216 0.054356 30 6 0 -0.841619 10.897344 0.812553 31 6 0 -0.933089 10.439587 2.116442 32 1 0 4.027699 11.767026 6.127354 33 1 0 0.893922 12.550516 3.503752 34 1 0 0.946282 7.974643 5.283225 35 1 0 -2.203573 8.950741 4.122058 36 1 0 -2.746007 7.048730 8.931389 37 1 0 -1.042820 6.801004 10.474951 38 1 0 0.605867 5.787237 11.990927 39 1 0 3.199232 4.996107 8.648812 40 1 0 1.525679 5.993630 7.123553 41 1 0 1.960684 8.735038 2.375503 42 1 0 0.386898 10.911340 -0.969654 43 1 0 -1.646015 11.500122 0.405567 44 1 0 -0.917677 11.060353 4.857714 45 1 0 -0.224869 10.057888 6.145082 46 1 0 -0.461826 6.483972 3.618931 47 1 0 -2.237938 6.488273 3.614650 48 1 0 -1.347490 7.405379 2.387960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.860166 0.000000 3 F 8.718054 5.418468 0.000000 4 O 4.659688 4.238868 4.790092 0.000000 5 N 5.444207 3.930164 5.580087 2.836097 0.000000 6 N 5.923685 5.226299 6.210142 3.093746 1.348744 7 N 7.631087 5.399912 5.589266 4.459952 2.190061 8 N 2.554216 5.232218 7.447735 2.792499 4.338775 9 N 9.342581 12.665411 13.245795 9.052737 10.105396 10 C 7.207280 5.903201 6.164269 4.048750 2.081430 11 C 6.601694 4.090833 5.179904 3.771871 1.345600 12 C 4.088169 3.034177 5.813237 2.421331 1.443401 13 C 4.036836 2.882483 4.878544 1.400690 2.493435 14 C 2.843080 2.978278 5.884628 2.436220 3.842102 15 C 3.705707 3.792980 5.626252 2.938311 5.045626 16 C 1.737139 4.188222 7.177949 2.949404 4.247076 17 C 1.713757 6.282803 9.550494 5.011192 5.902529 18 C 2.540672 6.307522 8.817660 4.109901 5.302882 19 C 8.183743 11.546116 12.337303 8.016892 9.104558 20 C 3.979975 7.596215 9.532505 4.790457 6.000474 21 C 4.696974 8.678482 10.884531 6.115436 6.995507 22 C 6.070468 9.908059 11.692413 7.002265 7.899228 23 C 6.759592 10.185371 11.289253 6.803589 7.938787 24 C 6.291279 9.285672 9.991809 5.642585 7.075815 25 C 4.976481 7.964274 9.043507 4.504946 6.057218 26 C 5.254059 2.373491 3.623129 2.354080 3.017835 27 C 6.425574 3.622899 2.346205 2.644828 3.643153 28 C 7.587582 4.077482 1.340986 4.030181 4.666915 29 C 7.816182 3.615288 2.349353 4.941764 5.155294 30 C 6.888745 2.342776 3.606424 4.792440 4.733506 31 C 5.570218 1.353818 4.064895 3.680978 3.706165 32 H 7.990337 6.977893 6.824965 4.778459 3.123494 33 H 6.790938 3.494141 4.941580 4.250269 2.135497 34 H 4.148674 4.775054 5.739754 0.975377 3.193550 35 H 2.836525 2.245903 6.215730 3.354146 4.124859 36 H 2.449894 7.190253 10.629677 6.076492 6.829377 37 H 4.421739 8.679589 11.401271 6.617554 7.252564 38 H 6.768847 10.766535 12.737993 8.025289 8.750058 39 H 7.116787 9.734746 9.843693 5.825826 7.400572 40 H 4.918459 7.352374 8.039148 3.648347 5.558108 41 H 6.578254 4.511313 2.590337 2.245795 3.738918 42 H 8.848167 4.503747 2.592287 5.985825 6.124351 43 H 7.316795 2.554161 4.506691 5.761613 5.472684 44 H 4.144683 2.339873 6.127833 3.359008 2.075118 45 H 3.502095 3.851809 6.759216 2.728112 2.039249 46 H 4.201312 4.640467 5.522006 2.597681 5.158455 47 H 3.452599 4.364231 6.601219 3.926055 5.952222 48 H 4.600562 3.467505 4.900512 3.329011 5.257280 6 7 8 9 10 6 N 0.000000 7 N 2.260172 0.000000 8 N 4.395246 6.385168 0.000000 9 N 9.101995 11.173906 7.628567 0.000000 10 C 1.320533 1.357279 5.685801 9.856156 0.000000 11 C 2.201686 1.320155 5.627206 11.267191 2.085512 12 C 2.426533 3.599542 3.340646 9.998607 3.467072 13 C 3.301250 4.397189 2.970745 10.013696 4.285267 14 C 4.602732 5.885257 2.479837 10.051187 5.717802 15 C 5.726585 6.911384 3.182234 10.376168 6.763770 16 C 4.687742 6.407173 1.303333 8.888427 5.957790 17 C 5.999178 8.015735 2.305919 7.754595 7.315607 18 C 5.193118 7.321913 1.377582 6.858824 6.496380 19 C 8.166208 10.298862 6.482798 1.162152 9.006947 20 C 5.564692 7.802977 2.460978 5.389940 6.781442 21 C 6.477681 8.731178 3.729622 4.828594 7.650565 22 C 7.194850 9.442420 4.874019 3.506475 8.255912 23 C 7.112796 9.314830 5.085703 2.591229 8.076015 24 C 6.287686 8.446218 4.248327 3.511267 7.251531 25 C 5.460508 7.651007 2.868051 4.832894 6.562672 26 C 4.044749 4.364478 4.434966 11.367946 4.667654 27 C 4.411662 4.436527 5.212654 11.570212 4.773290 28 C 5.505046 5.024822 6.560900 12.893811 5.633967 29 C 6.206678 5.519198 7.220746 13.964702 6.330255 30 C 5.953905 5.459227 6.685596 13.807770 6.252283 31 C 4.943745 4.905848 5.354004 12.574034 5.473947 32 H 2.100195 2.150173 6.302929 9.543001 1.081733 33 H 3.230348 2.148027 6.126822 12.218705 3.145704 34 H 3.205710 4.961605 1.959763 8.184999 4.326875 35 H 5.091273 6.138288 3.320217 10.942043 6.148831 36 H 6.870899 8.909636 3.349291 7.707610 8.172341 37 H 6.853339 9.063836 4.069849 5.632153 8.053417 38 H 8.028130 10.256488 5.832970 3.485985 9.057787 39 H 6.545171 8.584791 4.889092 3.495232 7.383854 40 H 5.049832 7.131589 2.520610 5.648698 6.127601 41 H 4.184701 4.467468 4.969798 10.780371 4.547451 42 H 7.155695 6.246893 8.295653 14.974025 7.158237 43 H 6.755800 6.152063 7.437239 14.707955 7.034153 44 H 3.253631 3.969462 4.049599 10.918090 4.119296 45 H 2.501928 4.183482 2.713594 9.155374 3.736945 46 H 5.614150 6.924331 3.002792 9.655933 6.631825 47 H 6.624045 7.904618 3.481007 10.555656 7.725063 48 H 6.079991 6.927443 4.188059 11.340610 6.974816 11 12 13 14 15 11 C 0.000000 12 C 2.524775 0.000000 13 C 3.366009 1.553002 0.000000 14 C 4.785816 2.544071 1.564665 0.000000 15 C 5.874980 3.915192 2.558639 1.532805 0.000000 16 C 5.432603 2.954115 2.521397 1.503525 2.481358 17 C 7.195780 4.769785 4.818890 3.913076 4.672288 18 C 6.636802 4.352964 4.270581 3.670093 4.353030 19 C 10.305291 8.920456 8.928423 8.919328 9.274090 20 C 7.337008 5.324770 5.283150 4.933502 5.488012 21 C 8.327363 6.367669 6.527721 6.144417 6.776651 22 C 9.198582 7.443982 7.594169 7.342619 7.893487 23 C 9.190928 7.631931 7.628406 7.542137 7.944265 24 C 8.301969 6.787462 6.597398 6.598947 6.884747 25 C 7.332103 5.591282 5.342114 5.237304 5.574219 26 C 3.288635 2.514266 1.523686 2.534761 3.006952 27 C 3.671080 3.573297 2.532745 3.628187 3.685528 28 C 4.342635 4.715567 3.807389 4.773432 4.681334 29 C 4.681388 5.079645 4.350059 5.120775 5.114625 30 C 4.383675 4.398861 3.848053 4.412152 4.646048 31 C 3.697232 3.118261 2.561622 3.112277 3.617947 32 H 3.130106 4.452989 5.212990 6.620780 7.612419 33 H 1.081145 2.862400 3.563400 4.860226 5.896995 34 H 4.332290 2.642396 1.921150 2.491614 3.073133 35 H 4.918045 2.750827 2.168574 1.093789 2.154312 36 H 8.118891 5.730574 5.878997 4.949436 5.670489 37 H 8.577976 6.524181 6.818587 6.308995 7.051493 38 H 10.038317 8.306763 8.556479 8.273863 8.872022 39 H 8.545745 7.244489 6.939332 7.076248 7.228843 40 H 6.779957 5.103698 4.623979 4.612852 4.802942 41 H 3.933307 3.806941 2.723644 3.874381 3.841144 42 H 5.514035 6.127387 5.433944 6.172049 6.080539 43 H 5.051850 5.083430 4.696962 5.082520 5.354016 44 H 2.739526 1.091278 2.188159 2.816948 4.232854 45 H 3.305200 1.091380 2.177236 2.730518 4.167461 46 H 6.040997 4.210069 2.778550 2.166669 1.092331 47 H 6.832122 4.710082 3.511293 2.171304 1.092968 48 H 5.861696 4.243563 2.824326 2.173098 1.092832 16 17 18 19 20 16 C 0.000000 17 C 2.432623 0.000000 18 C 2.227484 1.370899 0.000000 19 C 7.735019 6.606970 5.696698 0.000000 20 C 3.594261 2.534171 1.469007 4.227810 0.000000 21 C 4.719230 3.027465 2.501753 3.716194 1.402177 22 C 5.974802 4.404042 3.772425 2.451163 2.423045 23 C 6.322209 5.203046 4.267628 1.429087 2.798725 24 C 5.539751 4.940247 3.761976 2.451995 2.423324 25 C 4.156757 3.760507 2.484884 3.717518 1.401690 26 C 3.861939 6.243006 5.759783 10.309645 6.772668 27 C 4.884246 7.252939 6.579321 10.575850 7.405254 28 C 6.135431 8.540297 7.929906 11.918674 8.785630 29 C 6.573273 8.980649 8.559000 12.949903 9.564887 30 C 5.856273 8.192615 7.952589 12.743254 9.091586 31 C 4.511511 6.829530 6.595065 11.489961 7.755739 32 H 6.740885 7.911563 7.003560 8.788178 7.075245 33 H 5.714464 7.613982 7.189858 11.227416 8.039295 34 H 2.466337 4.229708 3.212410 7.123285 3.817532 35 H 2.117351 4.256576 4.327037 9.796807 5.697245 36 H 3.491900 1.080578 2.213961 6.600706 2.937043 37 H 4.825425 2.741062 2.728351 4.582164 2.162192 38 H 6.863330 5.068791 4.647289 2.672309 3.406934 39 H 6.182310 5.879523 4.631935 2.674358 3.407146 40 H 3.776879 4.029832 2.684190 4.592667 2.151121 41 H 4.912651 7.167271 6.317360 9.829285 6.957864 42 H 7.637995 10.047078 9.636843 13.974121 10.638013 43 H 6.493341 8.739667 8.642795 13.625366 9.856234 44 H 3.364078 5.110072 4.967110 9.824321 6.079087 45 H 2.536146 3.903476 3.490959 8.063560 4.423552 46 H 2.766343 4.800113 4.198636 8.590787 5.099627 47 H 2.692352 4.481547 4.402025 9.445446 5.591872 48 H 3.435789 5.705425 5.408593 10.254029 6.535660 21 22 23 24 25 21 C 0.000000 22 C 1.384531 0.000000 23 C 2.410405 1.401915 0.000000 24 C 2.788873 2.426646 1.400817 0.000000 25 C 2.414711 2.788924 2.410376 1.385535 0.000000 26 C 8.040873 9.085757 9.047039 7.943624 6.730896 27 C 8.732954 9.646699 9.410489 8.194128 7.105061 28 C 10.115227 11.031671 10.775170 9.538994 8.471651 29 C 10.855822 11.871915 11.743703 10.564185 9.415788 30 C 10.315937 11.430214 11.463802 10.379418 9.144206 31 C 8.956277 10.092448 10.183797 9.149642 7.884471 32 H 7.852231 8.287545 8.001186 7.231328 6.737129 33 H 9.056782 10.013086 10.063156 9.157444 8.107371 34 H 5.149565 6.037677 5.874063 4.749735 3.563110 35 H 6.795720 8.065817 8.396463 7.541798 6.167262 36 H 2.929438 4.248496 5.269305 5.281929 4.286069 37 H 1.085185 2.133171 3.388976 3.873810 3.402952 38 H 2.147372 1.084699 2.157938 3.408624 3.873587 39 H 3.873673 3.409010 2.157176 1.084812 2.148212 40 H 3.396168 3.873146 3.394390 2.143381 1.084248 41 H 8.304745 9.103878 8.735021 7.465421 6.477669 42 H 11.935212 12.941552 12.786514 11.587304 10.459402 43 H 11.032215 12.198826 12.317227 11.280488 10.012772 44 H 7.038607 8.193637 8.507069 7.734628 6.502218 45 H 5.368334 6.464145 6.756143 6.033993 4.845759 46 H 6.454884 7.443344 7.323913 6.168342 4.937586 47 H 6.787443 7.944508 8.101120 7.137998 5.825855 48 H 7.838970 8.943408 8.946212 7.835839 6.552806 26 27 28 29 30 26 C 0.000000 27 C 1.395097 0.000000 28 C 2.409066 1.386291 0.000000 29 C 2.826487 2.429003 1.386132 0.000000 30 C 2.444125 2.786498 2.383056 1.390596 0.000000 31 C 1.395723 2.380255 2.723935 2.395023 1.384931 32 H 5.643420 5.616216 6.451669 7.236735 7.260420 33 H 3.111807 3.580411 3.990537 4.023875 3.603836 34 H 3.194307 3.611344 4.996298 5.876672 5.632555 35 H 2.750248 4.032945 4.985409 5.033168 4.073942 36 H 7.296285 8.328517 9.609917 10.018000 9.184445 37 H 8.337399 9.168739 10.535113 11.160421 10.496781 38 H 10.062173 10.668374 12.054522 12.864112 12.375963 39 H 8.172273 8.239485 9.533902 10.653272 10.609431 40 H 5.915395 6.173524 7.519267 8.514347 8.335420 41 H 2.146456 1.082851 2.148574 3.405131 3.869274 42 H 3.910467 3.404915 2.147268 1.084202 2.164650 43 H 3.411194 3.870397 3.381164 2.164618 1.084450 44 H 2.734922 3.974768 4.913314 4.973911 4.049158 45 H 3.459789 4.482224 5.707808 6.133041 5.433316 46 H 3.339605 3.688728 4.775832 5.474216 5.243840 47 H 4.013052 4.745503 5.660417 5.973559 5.407528 48 H 2.674158 3.204604 3.947407 4.256320 3.864148 31 32 33 34 35 31 C 0.000000 32 H 6.516051 0.000000 33 H 3.117470 4.161454 0.000000 34 H 4.431309 4.958815 4.909977 0.000000 35 H 2.802372 7.126109 4.789067 3.496093 0.000000 36 H 7.824838 8.718258 8.542715 5.272515 5.200149 37 H 9.116798 8.323049 9.241508 5.682251 6.806466 38 H 11.023530 9.047005 10.856199 7.063561 8.934194 39 H 9.454068 7.272514 9.426303 5.027389 8.082137 40 H 7.133248 6.370606 7.516304 2.765307 5.626793 41 H 3.368460 5.248037 4.119321 3.172074 4.520842 42 H 3.389528 8.022166 4.791173 6.930771 6.039868 43 H 2.135437 8.062326 4.141662 6.552904 4.541202 44 H 2.810722 5.154426 2.708448 3.630015 2.577825 45 H 4.108188 4.583208 3.800199 2.540531 3.038696 46 H 4.257517 7.372834 6.217257 2.640975 3.061335 47 H 4.422685 8.569546 6.824342 3.890077 2.514437 48 H 3.074389 7.867636 5.722007 3.737381 2.475503 36 37 38 39 40 36 H 0.000000 37 H 2.311882 0.000000 38 H 4.710329 2.458471 0.000000 39 H 6.295949 4.958572 4.303621 0.000000 40 H 4.756975 4.298943 4.957820 2.474317 0.000000 41 H 8.244769 8.852264 10.147977 7.407294 5.499866 42 H 11.079959 12.244098 13.938473 11.636756 9.538379 43 H 9.680626 11.128255 13.112155 11.564157 9.247293 44 H 6.002561 7.050607 9.000537 8.252057 6.064297 45 H 4.814009 5.479426 7.287146 6.604147 4.532109 46 H 5.810219 6.887893 8.468514 6.396623 4.058693 47 H 5.370285 6.970641 8.873596 7.558582 5.169321 48 H 6.700709 8.115264 9.932319 8.104045 5.716115 41 42 43 44 45 41 H 0.000000 42 H 4.289891 0.000000 43 H 4.953243 2.524011 0.000000 44 H 4.455718 5.973469 4.532713 0.000000 45 H 4.553712 7.191807 6.086191 1.772635 0.000000 46 H 3.532982 6.432498 6.073695 4.762945 4.382974 47 H 4.920554 6.889784 5.980570 4.918558 4.816397 48 H 3.565412 5.154943 4.559158 4.432072 4.734136 46 47 48 46 H 0.000000 47 H 1.776122 0.000000 48 H 1.774452 1.771651 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324745 0.0725636 0.0653348 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2687216845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.012790 0.002972 -0.004100 Rot= 1.000000 -0.000066 0.000299 -0.000241 Ang= -0.04 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 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1279 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2943 925. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74121250 A.U. after 10 cycles NFock= 10 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 -0.000035319 0.000322564 -0.000122251 2 9 0.000034506 0.000674029 0.000110252 3 9 -0.000300286 0.000065067 0.000153496 4 8 -0.000407648 -0.000300263 0.000671831 5 7 0.000608734 -0.000257494 0.000667257 6 7 -0.000247794 -0.000790694 0.000507777 7 7 -0.000292199 0.000318287 -0.000443841 8 7 0.000045464 -0.000036000 -0.000465244 9 7 -0.000086613 0.000168564 -0.000257494 10 6 -0.001395025 0.000084908 -0.000772316 11 6 0.000889356 0.000436839 0.000274699 12 6 0.000736547 0.000048865 -0.000228290 13 6 -0.000491353 -0.000088867 0.000012732 14 6 0.000085789 0.000030737 0.000361040 15 6 0.000067303 0.000010285 0.000115353 16 6 -0.000150769 -0.000422665 0.000041548 17 6 -0.000001594 -0.000068492 -0.000149822 18 6 0.000369130 -0.000095462 -0.000074068 19 6 0.000162935 -0.000335284 0.000552230 20 6 0.000198253 -0.000041285 0.000004285 21 6 0.000194988 -0.000127789 -0.000388470 22 6 0.000245510 -0.000065574 -0.000331833 23 6 0.000055294 0.000071691 -0.000080684 24 6 -0.000348487 0.000093450 0.000310830 25 6 -0.000379124 0.000142725 0.000137376 26 6 -0.000187018 -0.000549667 -0.000233626 27 6 0.000008396 0.000099804 0.000197749 28 6 0.000220907 0.000033372 -0.000114151 29 6 0.000140145 -0.000095956 -0.000050201 30 6 -0.000002167 -0.000035330 0.000111272 31 6 0.000050260 -0.000004005 -0.000094208 32 1 -0.000139413 -0.000025382 -0.000069862 33 1 0.000115814 0.000060911 -0.000156765 34 1 0.000171913 0.000537530 0.000022350 35 1 0.000147756 -0.000124886 0.000100796 36 1 0.000045055 -0.000000884 -0.000079846 37 1 -0.000052532 0.000065991 -0.000049087 38 1 0.000145224 -0.000055526 0.000005587 39 1 -0.000005406 0.000009570 0.000134759 40 1 -0.000086282 0.000068064 0.000016840 41 1 0.000011240 0.000000863 0.000038124 42 1 0.000037127 -0.000017796 0.000051755 43 1 -0.000033833 -0.000005616 0.000032936 44 1 -0.000241060 0.000253603 -0.000380306 45 1 0.000119819 0.000005552 0.000006744 46 1 -0.000053013 -0.000000777 -0.000106343 47 1 -0.000075897 -0.000088403 -0.000003732 48 1 0.000105367 0.000030824 0.000012826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395025 RMS 0.000284095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001177899 RMS 0.000275066 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= 2.30D-05 DEPred=-7.39D-05 R=-3.12D-01 Trust test=-3.12D-01 RLast= 1.03D-01 DXMaxT set to 1.94D-01 ITU= -1 1 0 Eigenvalues --- 0.00205 0.00293 0.00333 0.00634 0.00794 Eigenvalues --- 0.01086 0.01176 0.01267 0.01440 0.01553 Eigenvalues --- 0.01695 0.01717 0.01722 0.01779 0.01802 Eigenvalues --- 0.02013 0.02075 0.02081 0.02141 0.02149 Eigenvalues --- 0.02180 0.02183 0.02183 0.02187 0.02211 Eigenvalues --- 0.02213 0.02219 0.02236 0.02242 0.02252 Eigenvalues --- 0.02263 0.02268 0.02280 0.02357 0.02467 Eigenvalues --- 0.02517 0.02550 0.02585 0.04191 0.04467 Eigenvalues --- 0.04805 0.05392 0.05432 0.05573 0.05628 Eigenvalues --- 0.05839 0.06487 0.07242 0.09555 0.12606 Eigenvalues --- 0.14912 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16062 0.16524 Eigenvalues --- 0.17395 0.17663 0.19380 0.21933 0.22063 Eigenvalues --- 0.22330 0.22661 0.23290 0.23516 0.23670 Eigenvalues --- 0.23733 0.24390 0.24630 0.24870 0.24990 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26046 0.27268 0.28046 0.29154 0.29262 Eigenvalues --- 0.30613 0.31590 0.33414 0.33836 0.34418 Eigenvalues --- 0.34483 0.34516 0.34564 0.34720 0.34833 Eigenvalues --- 0.35330 0.35419 0.35424 0.35453 0.35482 Eigenvalues --- 0.35504 0.35655 0.35823 0.35851 0.35925 Eigenvalues --- 0.36054 0.38842 0.41066 0.41704 0.42450 Eigenvalues --- 0.42969 0.43137 0.44851 0.45509 0.45986 Eigenvalues --- 0.46743 0.46767 0.46988 0.47009 0.47622 Eigenvalues --- 0.47812 0.48138 0.48310 0.49141 0.51836 Eigenvalues --- 0.52360 0.53935 0.54435 0.56586 0.59574 Eigenvalues --- 0.62715 0.64258 1.26593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.70459555D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37153 0.33862 0.28985 Iteration 1 RMS(Cart)= 0.06257836 RMS(Int)= 0.00036163 Iteration 2 RMS(Cart)= 0.00110007 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28272 -0.00026 0.00106 -0.00265 -0.00159 3.28113 R2 3.23853 0.00019 0.00060 -0.00091 -0.00032 3.23821 R3 2.55834 0.00020 0.00089 -0.00164 -0.00075 2.55759 R4 2.53410 -0.00034 -0.00217 0.00421 0.00203 2.53613 R5 2.64692 -0.00019 -0.00194 0.00378 0.00184 2.64876 R6 1.84319 -0.00024 -0.00171 0.00352 0.00181 1.84500 R7 2.54876 -0.00077 -0.00045 0.00019 -0.00026 2.54849 R8 2.54281 0.00057 0.00166 -0.00283 -0.00117 2.54165 R9 2.72763 -0.00048 -0.00231 0.00423 0.00193 2.72956 R10 2.49545 -0.00004 -0.00018 0.00031 0.00014 2.49558 R11 2.56489 -0.00006 -0.00030 0.00053 0.00023 2.56512 R12 2.49473 -0.00117 -0.00211 0.00334 0.00123 2.49596 R13 2.46294 -0.00019 -0.00076 0.00153 0.00077 2.46371 R14 2.60325 -0.00028 -0.00048 0.00078 0.00029 2.60355 R15 2.19615 -0.00029 -0.00032 0.00056 0.00023 2.19638 R16 2.04418 -0.00016 -0.00024 0.00024 0.00001 2.04419 R17 2.04307 0.00007 0.00024 -0.00044 -0.00019 2.04287 R18 2.93475 -0.00027 -0.00015 -0.00001 -0.00015 2.93460 R19 2.06222 0.00043 0.00071 -0.00097 -0.00025 2.06196 R20 2.06241 -0.00001 0.00050 -0.00106 -0.00056 2.06185 R21 2.95679 -0.00029 -0.00049 0.00109 0.00060 2.95739 R22 2.87935 -0.00014 0.00009 -0.00066 -0.00057 2.87877 R23 2.89658 0.00003 -0.00008 0.00022 0.00014 2.89672 R24 2.84125 -0.00069 -0.00097 0.00149 0.00052 2.84177 R25 2.06696 -0.00021 0.00034 -0.00085 -0.00051 2.06645 R26 2.06421 -0.00006 -0.00015 0.00021 0.00006 2.06427 R27 2.06541 0.00011 0.00023 -0.00029 -0.00007 2.06534 R28 2.06515 -0.00000 -0.00000 -0.00002 -0.00002 2.06513 R29 2.59062 0.00020 0.00010 -0.00012 -0.00003 2.59060 R30 2.04200 -0.00009 -0.00017 0.00022 0.00005 2.04204 R31 2.77602 0.00007 -0.00010 0.00033 0.00023 2.77625 R32 2.70058 0.00030 0.00058 -0.00083 -0.00025 2.70033 R33 2.64973 -0.00035 -0.00073 0.00112 0.00040 2.65013 R34 2.64881 -0.00052 -0.00083 0.00116 0.00033 2.64914 R35 2.61638 0.00016 -0.00006 0.00029 0.00023 2.61662 R36 2.05070 0.00005 0.00027 -0.00048 -0.00022 2.05049 R37 2.64923 -0.00044 -0.00056 0.00068 0.00012 2.64935 R38 2.04978 -0.00002 0.00010 -0.00023 -0.00013 2.04965 R39 2.64716 -0.00030 -0.00050 0.00070 0.00020 2.64736 R40 2.61828 0.00020 -0.00001 0.00023 0.00022 2.61850 R41 2.05000 -0.00006 0.00004 -0.00017 -0.00013 2.04987 R42 2.04893 -0.00003 0.00004 -0.00012 -0.00008 2.04885 R43 2.63635 -0.00017 -0.00026 0.00029 0.00003 2.63638 R44 2.63753 0.00023 -0.00002 0.00022 0.00020 2.63773 R45 2.61971 -0.00011 0.00021 -0.00055 -0.00034 2.61937 R46 2.04629 0.00002 -0.00000 0.00005 0.00005 2.04634 R47 2.61941 -0.00017 0.00012 -0.00040 -0.00028 2.61913 R48 2.62784 0.00009 -0.00004 0.00019 0.00015 2.62800 R49 2.04884 -0.00005 -0.00004 0.00001 -0.00003 2.04882 R50 2.61714 -0.00008 -0.00022 0.00038 0.00016 2.61730 R51 2.04931 0.00001 0.00006 -0.00010 -0.00005 2.04927 A1 1.56459 -0.00041 -0.00080 0.00117 0.00037 1.56496 A2 1.85934 -0.00016 0.00279 -0.00603 -0.00324 1.85611 A3 1.91290 0.00050 0.00005 0.00105 0.00110 1.91400 A4 2.10593 -0.00025 -0.00215 0.00377 0.00161 2.10754 A5 2.26341 -0.00025 0.00201 -0.00459 -0.00258 2.26084 A6 1.78852 -0.00107 -0.00110 -0.00015 -0.00125 1.78727 A7 1.78573 -0.00067 -0.00040 -0.00095 -0.00135 1.78438 A8 1.96081 -0.00007 0.00004 0.00011 0.00015 1.96096 A9 2.00941 0.00111 0.00127 0.00008 0.00134 2.01076 A10 2.12227 -0.00057 -0.00052 -0.00034 -0.00086 2.12141 A11 2.15147 -0.00054 -0.00075 0.00026 -0.00049 2.15099 A12 1.92820 0.00014 0.00018 -0.00002 0.00016 1.92836 A13 2.14518 0.00010 0.00015 0.00012 0.00027 2.14545 A14 2.20975 -0.00024 -0.00031 -0.00015 -0.00046 2.20929 A15 1.96503 0.00039 -0.00007 0.00110 0.00103 1.96605 A16 1.90449 -0.00013 0.00182 -0.00430 -0.00248 1.90201 A17 1.85520 -0.00015 -0.00119 0.00189 0.00070 1.85590 A18 1.92805 -0.00024 -0.00168 0.00286 0.00119 1.92924 A19 1.91298 -0.00003 0.00046 -0.00098 -0.00052 1.91246 A20 1.89564 0.00017 0.00073 -0.00070 0.00003 1.89567 A21 1.92014 -0.00005 0.00104 -0.00283 -0.00179 1.91835 A22 1.92616 -0.00052 -0.00177 0.00356 0.00179 1.92795 A23 1.87000 0.00030 -0.00040 0.00044 0.00005 1.87004 A24 1.90897 0.00059 0.00093 -0.00013 0.00080 1.90977 A25 1.91300 -0.00058 -0.00092 0.00101 0.00009 1.91309 A26 1.92532 0.00026 0.00109 -0.00207 -0.00098 1.92434 A27 1.94402 0.00021 -0.00102 0.00164 0.00063 1.94465 A28 1.92880 -0.00024 -0.00176 0.00400 0.00224 1.93104 A29 1.88509 0.00002 0.00084 -0.00168 -0.00084 1.88425 A30 1.91309 -0.00033 -0.00054 -0.00055 -0.00108 1.91200 A31 1.90352 -0.00008 0.00132 -0.00302 -0.00170 1.90182 A32 1.88810 0.00043 0.00129 -0.00057 0.00072 1.88882 A33 1.92192 0.00012 -0.00131 0.00289 0.00158 1.92350 A34 1.92766 0.00006 0.00118 -0.00205 -0.00087 1.92679 A35 1.93028 -0.00009 -0.00016 -0.00004 -0.00019 1.93009 A36 1.89775 -0.00006 0.00044 -0.00089 -0.00045 1.89729 A37 1.89530 -0.00007 -0.00071 0.00106 0.00035 1.89565 A38 1.89011 0.00003 0.00057 -0.00101 -0.00044 1.88966 A39 1.98145 0.00047 0.00048 -0.00062 -0.00014 1.98132 A40 2.13762 0.00071 -0.00088 0.00265 0.00176 2.13938 A41 2.16382 -0.00118 0.00047 -0.00230 -0.00183 2.16199 A42 1.92703 0.00026 0.00031 -0.00010 0.00021 1.92724 A43 2.10865 -0.00012 0.00069 -0.00165 -0.00096 2.10769 A44 2.24718 -0.00013 -0.00100 0.00177 0.00076 2.24795 A45 1.99080 -0.00024 -0.00002 -0.00059 -0.00061 1.99019 A46 2.08785 0.00016 -0.00023 0.00088 0.00065 2.08850 A47 2.20442 0.00008 0.00024 -0.00028 -0.00004 2.20438 A48 2.11551 0.00009 0.00075 -0.00140 -0.00065 2.11487 A49 2.09239 0.00013 -0.00013 0.00058 0.00044 2.09283 A50 2.07528 -0.00021 -0.00062 0.00082 0.00021 2.07549 A51 2.10836 0.00014 0.00035 -0.00043 -0.00009 2.10827 A52 2.09809 -0.00015 -0.00087 0.00140 0.00053 2.09862 A53 2.07658 0.00001 0.00050 -0.00093 -0.00043 2.07614 A54 2.09046 0.00015 0.00081 -0.00136 -0.00055 2.08991 A55 2.10052 0.00008 0.00086 -0.00145 -0.00059 2.09993 A56 2.09216 -0.00023 -0.00167 0.00281 0.00114 2.09330 A57 2.09356 0.00010 0.00060 -0.00099 -0.00039 2.09316 A58 2.09607 0.00025 0.00109 -0.00177 -0.00068 2.09539 A59 2.09355 -0.00036 -0.00168 0.00276 0.00108 2.09463 A60 2.09054 0.00024 0.00125 -0.00207 -0.00082 2.08972 A61 2.09237 -0.00024 -0.00167 0.00282 0.00115 2.09352 A62 2.10026 0.00000 0.00042 -0.00075 -0.00032 2.09994 A63 2.10812 0.00004 -0.00011 0.00030 0.00019 2.10830 A64 2.08198 -0.00013 -0.00126 0.00229 0.00103 2.08301 A65 2.09306 0.00009 0.00137 -0.00259 -0.00122 2.09184 A66 2.10016 -0.00066 -0.00083 0.00049 -0.00033 2.09983 A67 2.13997 0.00060 0.00035 0.00019 0.00054 2.14051 A68 2.04298 0.00006 0.00041 -0.00063 -0.00022 2.04277 A69 2.09484 0.00005 0.00020 -0.00042 -0.00022 2.09462 A70 2.08590 -0.00005 -0.00095 0.00183 0.00088 2.08678 A71 2.10244 0.00000 0.00074 -0.00140 -0.00066 2.10178 A72 2.07145 0.00003 0.00089 -0.00178 -0.00088 2.07057 A73 2.07619 -0.00003 -0.00008 0.00013 0.00005 2.07623 A74 2.13555 0.00001 -0.00081 0.00165 0.00084 2.13639 A75 2.06360 0.00001 0.00063 -0.00128 -0.00066 2.06294 A76 2.09865 -0.00004 -0.00131 0.00258 0.00127 2.09992 A77 2.12094 0.00004 0.00068 -0.00130 -0.00062 2.12032 A78 2.08199 0.00006 -0.00004 0.00021 0.00016 2.08215 A79 2.12053 0.00002 0.00078 -0.00153 -0.00075 2.11979 A80 2.08066 -0.00008 -0.00074 0.00132 0.00058 2.08125 A81 2.08314 0.00039 0.00065 -0.00073 -0.00008 2.08306 A82 2.05264 -0.00022 -0.00027 0.00026 -0.00001 2.05263 A83 2.14741 -0.00018 -0.00039 0.00047 0.00009 2.14749 A84 3.13740 0.00025 0.00217 0.00023 0.00240 3.13979 A85 3.14576 -0.00015 -0.00193 0.00197 0.00004 3.14580 D1 0.00235 -0.00007 -0.00246 0.00475 0.00229 0.00464 D2 3.11900 -0.00015 0.00113 -0.00659 -0.00547 3.11353 D3 0.00521 0.00007 0.00172 -0.00284 -0.00112 0.00410 D4 -3.11131 0.00003 0.00204 -0.00392 -0.00187 -3.11319 D5 1.23293 0.00001 -0.02271 0.04067 0.01795 1.25089 D6 -0.87515 -0.00035 -0.02341 0.04037 0.01696 -0.85819 D7 -2.97182 -0.00055 -0.02348 0.04057 0.01709 -2.95473 D8 0.00354 0.00004 0.00088 -0.00129 -0.00042 0.00312 D9 3.10286 0.00006 -0.00108 0.00367 0.00259 3.10545 D10 -0.00530 -0.00004 -0.00080 0.00105 0.00024 -0.00505 D11 -3.13642 -0.00006 -0.00325 0.00599 0.00274 -3.13368 D12 -3.09964 -0.00006 0.00153 -0.00479 -0.00325 -3.10289 D13 0.05243 -0.00008 -0.00092 0.00015 -0.00076 0.05167 D14 -1.58758 -0.00008 -0.00504 0.01045 0.00541 -1.58217 D15 2.54832 0.00006 -0.00416 0.00913 0.00498 2.55330 D16 0.50710 0.00001 -0.00529 0.01111 0.00582 0.51292 D17 1.50226 -0.00004 -0.00752 0.01674 0.00921 1.51148 D18 -0.64502 0.00010 -0.00665 0.01543 0.00878 -0.63624 D19 -2.68624 0.00005 -0.00778 0.01740 0.00962 -2.67662 D20 -0.00076 -0.00004 -0.00071 0.00119 0.00048 -0.00029 D21 3.13270 0.00000 -0.00025 0.00059 0.00034 3.13304 D22 -0.00227 0.00002 0.00025 -0.00059 -0.00034 -0.00261 D23 -3.13559 -0.00002 -0.00021 0.00002 -0.00019 -3.13578 D24 0.00444 0.00001 0.00034 -0.00029 0.00004 0.00448 D25 3.13508 0.00004 0.00290 -0.00546 -0.00256 3.13252 D26 -0.00928 0.00006 0.00248 -0.00528 -0.00280 -0.01208 D27 -3.12550 0.00011 -0.00115 0.00618 0.00502 -3.12048 D28 0.01360 -0.00001 -0.00113 0.00306 0.00193 0.01552 D29 3.14018 -0.00002 -0.00179 0.00384 0.00205 -3.14096 D30 0.90875 0.00013 -0.00994 0.01514 0.00519 0.91394 D31 3.02714 -0.00017 -0.01088 0.01767 0.00679 3.03393 D32 -1.14318 0.00015 -0.00952 0.01567 0.00614 -1.13703 D33 3.04279 0.00006 -0.00886 0.01243 0.00358 3.04637 D34 -1.12200 -0.00024 -0.00979 0.01496 0.00517 -1.11682 D35 0.99087 0.00008 -0.00844 0.01296 0.00453 0.99540 D36 -1.15223 0.00010 -0.00871 0.01273 0.00402 -1.14821 D37 0.96617 -0.00021 -0.00964 0.01526 0.00562 0.97179 D38 3.07904 0.00012 -0.00829 0.01326 0.00497 3.08400 D39 -1.02536 -0.00030 -0.00755 -0.04066 -0.04821 -1.07357 D40 1.10564 -0.00074 -0.01015 -0.03745 -0.04760 1.05805 D41 -3.11529 -0.00034 -0.00909 -0.03687 -0.04596 3.12194 D42 -3.14011 -0.00028 -0.00832 -0.03933 -0.04764 3.09543 D43 -1.00910 -0.00072 -0.01092 -0.03611 -0.04703 -1.05614 D44 1.05314 -0.00032 -0.00986 -0.03553 -0.04539 1.00775 D45 1.03770 -0.00010 -0.00845 -0.03919 -0.04765 0.99005 D46 -3.11448 -0.00054 -0.01105 -0.03598 -0.04704 3.12167 D47 -1.05223 -0.00014 -0.01000 -0.03540 -0.04539 -1.09763 D48 -0.03462 0.00023 0.00958 0.00256 0.01214 -0.02249 D49 3.12047 0.00046 0.01437 -0.00221 0.01216 3.13263 D50 2.04840 0.00002 0.01008 -0.00001 0.01007 2.05847 D51 -1.07969 0.00024 0.01487 -0.00478 0.01009 -1.06960 D52 -2.13183 0.00053 0.01133 -0.00083 0.01050 -2.12133 D53 1.02326 0.00076 0.01612 -0.00560 0.01052 1.03378 D54 1.00590 -0.00019 -0.00425 0.00916 0.00491 1.01081 D55 3.10213 -0.00014 -0.00380 0.00860 0.00481 3.10694 D56 -1.08896 -0.00012 -0.00242 0.00599 0.00357 -1.08539 D57 -1.13416 0.00020 -0.00097 0.00337 0.00240 -1.13176 D58 0.96206 0.00025 -0.00051 0.00281 0.00230 0.96436 D59 3.05416 0.00027 0.00087 0.00020 0.00106 3.05522 D60 3.08488 -0.00009 -0.00300 0.00616 0.00316 3.08804 D61 -1.10208 -0.00004 -0.00254 0.00560 0.00306 -1.09902 D62 0.99002 -0.00002 -0.00117 0.00299 0.00182 0.99184 D63 2.37485 -0.00002 -0.00624 0.00683 0.00058 2.37543 D64 -0.79432 -0.00008 -0.00228 -0.00568 -0.00796 -0.80228 D65 -1.75926 -0.00014 -0.00907 0.01120 0.00213 -1.75712 D66 1.35476 -0.00020 -0.00510 -0.00131 -0.00641 1.34835 D67 0.31444 -0.00016 -0.00702 0.00692 -0.00011 0.31433 D68 -2.85473 -0.00022 -0.00306 -0.00559 -0.00865 -2.86338 D69 -0.01156 -0.00005 -0.00074 0.00057 -0.00017 -0.01173 D70 -3.13696 -0.00004 -0.00003 -0.00029 -0.00031 -3.13727 D71 3.10243 -0.00000 -0.00106 0.00169 0.00063 3.10306 D72 -0.02297 0.00000 -0.00035 0.00084 0.00049 -0.02248 D73 2.86538 0.00003 -0.00089 0.00271 0.00182 2.86720 D74 -0.27843 0.00002 -0.00143 0.00365 0.00222 -0.27621 D75 -0.29322 0.00001 -0.00164 0.00359 0.00196 -0.29126 D76 2.84615 0.00001 -0.00218 0.00453 0.00235 2.84851 D77 3.12772 -0.00000 -0.00099 0.00197 0.00098 3.12870 D78 -0.03329 -0.00002 -0.00218 0.00397 0.00180 -0.03149 D79 -0.01167 0.00000 -0.00045 0.00104 0.00058 -0.01109 D80 3.11050 -0.00001 -0.00164 0.00304 0.00140 3.11190 D81 -3.13100 0.00001 0.00107 -0.00203 -0.00096 -3.13195 D82 0.00277 0.00002 0.00155 -0.00281 -0.00126 0.00151 D83 0.00843 0.00000 0.00054 -0.00111 -0.00057 0.00786 D84 -3.14099 0.00001 0.00102 -0.00190 -0.00088 3.14132 D85 0.00662 -0.00001 -0.00010 0.00004 -0.00007 0.00655 D86 3.13857 -0.00001 -0.00037 0.00048 0.00011 3.13868 D87 -3.11579 0.00001 0.00109 -0.00197 -0.00089 -3.11668 D88 0.01616 0.00001 0.00082 -0.00153 -0.00071 0.01544 D89 3.14028 0.00001 0.00062 -0.00119 -0.00058 3.13970 D90 0.00181 0.00001 0.00058 -0.00105 -0.00047 0.00133 D91 0.00829 0.00001 0.00087 -0.00161 -0.00074 0.00754 D92 -3.13019 0.00001 0.00083 -0.00147 -0.00064 -3.13083 D93 3.13972 -0.00000 -0.00053 0.00112 0.00059 3.14030 D94 0.00154 -0.00001 -0.00096 0.00172 0.00076 0.00230 D95 -0.00500 -0.00000 -0.00049 0.00097 0.00048 -0.00451 D96 3.14001 -0.00002 -0.00092 0.00158 0.00066 3.14066 D97 -0.00019 -0.00000 -0.00008 0.00012 0.00004 -0.00015 D98 -3.13391 -0.00001 -0.00054 0.00088 0.00034 -3.13357 D99 3.13797 0.00001 0.00036 -0.00048 -0.00013 3.13784 D100 0.00425 -0.00000 -0.00011 0.00028 0.00017 0.00442 D101 -3.12613 0.00004 0.00185 -0.00217 -0.00031 -3.12645 D102 0.01170 0.00010 0.00063 0.00099 0.00162 0.01332 D103 0.00269 -0.00017 -0.00267 0.00234 -0.00033 0.00236 D104 3.14053 -0.00011 -0.00389 0.00550 0.00160 -3.14106 D105 -0.01567 0.00026 0.00023 0.00225 0.00249 -0.01318 D106 3.12552 -0.00008 -0.00236 0.00287 0.00051 3.12603 D107 3.13901 0.00048 0.00488 -0.00237 0.00251 3.14152 D108 -0.00299 0.00015 0.00229 -0.00176 0.00054 -0.00246 D109 3.14061 0.00008 0.00125 -0.00123 0.00002 3.14063 D110 -0.00068 0.00007 0.00131 -0.00151 -0.00020 -0.00088 D111 0.00281 0.00002 0.00249 -0.00442 -0.00194 0.00088 D112 -3.13848 0.00001 0.00255 -0.00470 -0.00215 -3.14063 D113 3.14069 0.00006 0.00067 -0.00035 0.00032 3.14101 D114 -0.00019 -0.00004 -0.00067 0.00071 0.00003 -0.00016 D115 -0.00121 0.00007 0.00062 -0.00008 0.00054 -0.00067 D116 3.14110 -0.00003 -0.00073 0.00099 0.00025 3.14135 D117 0.00096 -0.00009 -0.00104 0.00071 -0.00033 0.00063 D118 -3.13882 -0.00016 -0.00153 0.00056 -0.00097 -3.13979 D119 -3.14135 0.00001 0.00032 -0.00036 -0.00004 -3.14139 D120 0.00205 -0.00006 -0.00016 -0.00052 -0.00068 0.00137 D121 -3.14082 -0.00035 -0.00298 0.00083 -0.00215 3.14022 D122 0.00117 -0.00002 -0.00043 0.00023 -0.00021 0.00097 D123 -0.00099 -0.00028 -0.00250 0.00098 -0.00153 -0.00252 D124 3.14100 0.00005 0.00004 0.00037 0.00042 3.14141 Item Value Threshold Converged? Maximum Force 0.001178 0.000002 NO RMS Force 0.000275 0.000001 NO Maximum Displacement 0.239632 0.000006 NO RMS Displacement 0.062635 0.000004 NO Predicted change in Energy=-8.431006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964606 7.964320 6.702015 2 9 0 -2.015763 10.787278 2.776819 3 9 0 2.399131 9.358364 -0.021051 4 8 0 1.080744 8.453577 4.492999 5 7 0 1.108522 11.229955 5.083906 6 7 0 2.096912 10.975658 5.965469 7 7 0 2.713790 12.615482 4.535810 8 7 0 -0.485519 7.385993 6.499681 9 7 0 3.762395 4.178228 11.964303 10 6 0 3.033622 11.829922 5.595593 11 6 0 1.494005 12.203981 4.240313 12 6 0 -0.116766 10.465446 5.107248 13 6 0 -0.057787 9.213211 4.190737 14 6 0 -1.354120 8.359786 4.391631 15 6 0 -1.373813 7.143553 3.458836 16 6 0 -1.470934 7.901155 5.819017 17 6 0 -2.183170 7.259861 8.054599 18 6 0 -0.861991 7.024349 7.774689 19 6 0 2.981340 4.666078 11.255192 20 6 0 0.126314 6.426618 8.682602 21 6 0 -0.110894 6.346123 10.062436 22 6 0 0.819457 5.767445 10.909102 23 6 0 2.017426 5.262002 10.384759 24 6 0 2.270443 5.344814 9.009366 25 6 0 1.330379 5.922646 8.171261 26 6 0 0.066434 9.649373 2.736424 27 6 0 1.190588 9.296893 1.989177 28 6 0 1.305579 9.712280 0.671782 29 6 0 0.333913 10.477999 0.046893 30 6 0 -0.793008 10.835135 0.779342 31 6 0 -0.905837 10.418967 2.095528 32 1 0 3.980035 11.892323 6.115747 33 1 0 0.860579 12.581327 3.449722 34 1 0 0.911717 8.038301 5.360295 35 1 0 -2.214686 8.995342 4.165172 36 1 0 -2.733428 7.040162 8.958286 37 1 0 -1.023277 6.754191 10.484828 38 1 0 0.629217 5.711710 11.975459 39 1 0 3.198062 4.954187 8.604889 40 1 0 1.520897 5.981037 7.105524 41 1 0 1.970074 8.699896 2.445925 42 1 0 0.458808 10.784532 -0.985532 43 1 0 -1.586295 11.431598 0.342410 44 1 0 -0.945047 11.113688 4.816852 45 1 0 -0.264573 10.154149 6.142481 46 1 0 -0.492260 6.521815 3.630788 47 1 0 -2.267978 6.540991 3.637413 48 1 0 -1.377991 7.461267 2.413226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927124 0.000000 3 F 8.712786 5.418594 0.000000 4 O 4.635081 4.240257 4.788886 0.000000 5 N 5.465621 3.908934 5.588301 2.838700 0.000000 6 N 5.935454 5.207404 6.208494 3.092193 1.348605 7 N 7.653100 5.367034 5.610064 4.471032 2.190201 8 N 2.553678 5.269733 7.398068 2.760379 4.395615 9 N 9.342308 12.707341 13.127871 9.016111 10.203419 10 C 7.221203 5.876127 6.169106 4.053288 2.080335 11 C 6.626758 4.057996 5.203462 3.781556 1.344981 12 C 4.112068 3.023353 5.818490 2.420526 1.444420 13 C 4.039288 2.882797 4.878183 1.401662 2.495051 14 C 2.843929 2.989666 5.878419 2.438777 3.844700 15 C 3.704388 3.762177 5.590180 2.968250 5.049903 16 C 1.736298 4.228653 7.155925 2.928234 4.274914 17 C 1.713589 6.350248 9.519313 4.976252 5.951630 18 C 2.540701 6.361566 8.766762 4.072641 5.367528 19 C 8.183159 11.589776 12.227435 7.980268 9.201994 20 C 3.980080 7.647360 9.461205 4.751029 6.081726 21 C 4.696239 8.742573 10.818989 6.072890 7.079869 22 C 6.070006 9.968511 11.612851 6.960600 7.990963 23 C 6.759125 10.231130 11.189583 6.765824 8.033780 24 C 6.292171 9.318616 9.882994 5.610469 7.168973 25 C 4.977350 7.997582 8.947646 4.471862 6.143982 26 C 5.268066 2.373184 3.623511 2.354635 3.015768 27 C 6.422790 3.622473 2.346353 2.644309 3.649769 28 C 7.592994 4.076533 1.342062 4.029464 4.670012 29 C 7.841521 3.615125 2.350176 4.942054 5.151403 30 C 6.930763 2.342506 3.607109 4.793121 4.722390 31 C 5.611020 1.353420 4.065415 3.682000 3.694015 32 H 8.000060 6.951198 6.824991 4.781650 3.122342 33 H 6.821012 3.456118 4.980050 4.263240 2.135004 34 H 4.102629 4.775077 5.737060 0.976334 3.209638 35 H 2.839183 2.275550 6.240477 3.355717 4.108683 36 H 2.449137 7.264052 10.599326 6.040235 6.879373 37 H 4.420728 8.755810 11.352008 6.573951 7.331233 38 H 6.767498 10.833849 12.662817 7.981787 8.841621 39 H 7.117605 9.755783 9.718122 5.799690 7.493247 40 H 4.920972 7.371947 7.935093 3.623876 5.639870 41 H 6.557930 4.511491 2.589139 2.245460 3.755318 42 H 8.875344 4.503198 2.594039 5.986189 6.120344 43 H 7.373352 2.554591 4.507108 5.762732 5.457516 44 H 4.189388 2.326953 6.137589 3.359300 2.074122 45 H 3.521166 3.846453 6.761488 2.724447 2.040424 46 H 4.198303 4.609175 5.453629 2.636182 5.180795 47 H 3.450064 4.339952 6.565353 3.950184 5.956465 48 H 4.600448 3.406068 4.877635 3.369794 5.245787 6 7 8 9 10 6 N 0.000000 7 N 2.261302 0.000000 8 N 4.454215 6.437386 0.000000 9 N 9.217641 11.290232 7.628671 0.000000 10 C 1.320606 1.357401 5.740229 9.981984 0.000000 11 C 2.201916 1.320805 5.677700 11.367424 2.084976 12 C 2.428421 3.600173 3.399689 10.079495 3.467740 13 C 3.301305 4.401836 2.975384 10.018642 4.286910 14 C 4.607534 5.888942 2.479238 10.050350 5.722206 15 C 5.745796 6.914505 3.177198 10.369029 6.778884 16 C 4.712063 6.432995 1.303741 8.888896 5.981317 17 C 6.040754 8.065034 2.305579 7.754482 7.358470 18 C 5.257493 7.384939 1.377738 6.858441 6.558795 19 C 8.280953 10.412238 6.483203 1.162276 9.129866 20 C 5.653303 7.886251 2.461683 5.389426 6.868606 21 C 6.564460 8.821978 3.730267 4.829000 7.740330 22 C 7.293620 9.544787 4.875002 3.507127 8.359996 23 C 7.223733 9.421720 5.086246 2.591224 8.191846 24 C 6.403267 8.548209 4.249735 3.509772 7.368372 25 C 5.566509 7.741084 2.869329 4.831652 6.665659 26 C 4.038391 4.363953 4.426019 11.346687 4.661957 27 C 4.410281 4.451800 5.177405 11.502959 4.776950 28 C 5.499587 5.034120 6.525646 12.813380 5.631559 29 C 6.195592 5.512079 7.202114 13.909215 6.316976 30 C 5.938627 5.438596 6.686809 13.790195 6.231290 31 C 4.929792 4.886855 5.363970 12.575052 5.455326 32 H 2.099765 2.150009 6.355753 9.682987 1.081736 33 H 3.230429 2.148289 6.172984 12.309781 3.145073 34 H 3.224746 4.987768 1.917283 8.163299 4.351348 35 H 5.074701 6.126391 3.321138 10.943333 6.133977 36 H 6.912110 8.961846 3.349243 7.708601 8.216348 37 H 6.926830 9.149383 4.070596 5.632681 8.131795 38 H 8.123008 10.361269 5.833524 3.488338 9.160588 39 H 6.666122 8.688346 4.890229 3.493744 7.507238 40 H 5.155362 7.214034 2.523222 5.646430 6.227172 41 H 4.193134 4.500283 4.918254 10.689126 4.566027 42 H 7.143971 6.238793 8.274675 14.908225 7.143788 43 H 6.737409 6.121839 7.449202 14.706742 7.007012 44 H 3.254518 3.965030 4.115676 11.015747 4.116945 45 H 2.506555 4.184519 2.799839 9.264001 3.739704 46 H 5.656082 6.944825 2.996231 9.645827 6.668455 47 H 6.643672 7.907248 3.476172 10.549178 7.740427 48 H 6.086405 6.914765 4.183455 11.332475 6.976742 11 12 13 14 15 11 C 0.000000 12 C 2.523622 0.000000 13 C 3.369751 1.552921 0.000000 14 C 4.786706 2.544987 1.564984 0.000000 15 C 5.868818 3.915661 2.559510 1.532878 0.000000 16 C 5.458707 2.985963 2.523841 1.503802 2.480695 17 C 7.246704 4.820029 4.823097 3.913374 4.667936 18 C 6.698592 4.417211 4.275813 3.670241 4.347730 19 C 10.403878 9.001563 8.934161 8.918978 9.267600 20 C 7.415014 5.399479 5.289220 4.933686 5.481980 21 C 8.413520 6.443814 6.534513 6.144793 6.770405 22 C 9.292834 7.523911 7.601269 7.343167 7.887368 23 C 9.285433 7.712505 7.634427 7.541961 7.937830 24 C 8.390167 6.866306 6.603358 6.599318 6.879276 25 C 7.411768 5.667401 5.347841 5.237538 5.568683 26 C 3.290237 2.514029 1.523382 2.533913 2.979148 27 C 3.689287 3.577298 2.532253 3.622912 3.656901 28 C 4.356432 4.718442 3.806689 4.768702 4.641678 29 C 4.680768 5.080400 4.350236 5.119866 5.067170 30 C 4.368351 4.395992 3.848221 4.414842 4.598348 31 C 3.680438 3.113720 2.561823 3.116612 3.578540 32 H 3.129653 4.453856 5.214145 6.626055 7.633720 33 H 1.081042 2.859991 3.568852 4.859372 5.878944 34 H 4.352736 2.648178 1.920473 2.485092 3.104798 35 H 4.904631 2.729465 2.168026 1.093521 2.152928 36 H 8.172851 5.780137 5.883088 4.949570 5.665968 37 H 8.662037 6.596479 6.826019 6.309869 7.045498 38 H 10.135577 8.386109 8.563550 8.274079 8.865392 39 H 8.632082 7.320898 6.944391 7.076158 7.223380 40 H 6.850926 5.175420 4.629814 4.614043 4.798867 41 H 3.965486 3.815064 2.723982 3.866745 3.824889 42 H 5.513250 6.128219 5.434121 6.170897 6.030558 43 H 5.027770 5.079039 4.697573 5.087840 5.305147 44 H 2.733151 1.091144 2.188850 2.816403 4.217821 45 H 3.303431 1.091082 2.176564 2.733556 4.182828 46 H 6.050106 4.227665 2.783150 2.167907 1.092365 47 H 6.825355 4.710571 3.511677 2.170713 1.092932 48 H 5.837803 4.227711 2.823436 2.173015 1.092822 16 17 18 19 20 16 C 0.000000 17 C 2.432358 0.000000 18 C 2.228061 1.370886 0.000000 19 C 7.735662 6.606335 5.696186 0.000000 20 C 3.595216 2.534245 1.469127 4.227161 0.000000 21 C 4.719580 3.026657 2.501584 3.715794 1.402387 22 C 5.975582 4.403551 3.772482 2.450821 2.423274 23 C 6.322957 5.202508 4.267244 1.428953 2.798209 24 C 5.541760 4.941017 3.762633 2.451488 2.423709 25 C 4.158715 3.761221 2.485459 3.716889 1.401867 26 C 3.862919 6.249277 5.756461 10.290739 6.763635 27 C 4.868209 7.233331 6.545968 10.512387 7.360237 28 C 6.122355 8.525944 7.897761 11.844024 8.738391 29 C 6.573813 8.989743 8.548492 12.900126 9.541082 30 C 5.870788 8.224628 7.966288 12.729745 9.096246 31 C 4.530241 6.864551 6.616512 11.493708 7.771340 32 H 6.762436 7.950091 7.063603 8.923559 7.163368 33 H 5.740516 7.667288 7.249317 11.316985 8.111882 34 H 2.430280 4.176549 3.162821 7.099650 3.775196 35 H 2.117927 4.259170 4.329343 9.798448 5.699631 36 H 3.491448 1.080603 2.214368 6.600804 2.937782 37 H 4.825527 2.739902 2.728342 4.581554 2.162610 38 H 6.863387 5.067488 4.646847 2.672941 3.406892 39 H 6.184272 5.880187 4.632367 2.674712 3.407305 40 H 3.780610 4.031903 2.685971 4.591487 2.151878 41 H 4.884289 7.126034 6.262889 9.741536 6.889367 42 H 7.638040 10.056208 9.624186 13.915242 10.610126 43 H 6.516943 8.788487 8.671057 13.628072 9.876317 44 H 3.406062 5.183429 5.047612 9.921714 6.169316 45 H 2.576027 3.964103 3.580036 8.172801 4.527636 46 H 2.765634 4.793119 4.190604 8.581445 5.090435 47 H 2.691602 4.476103 4.396304 9.439343 5.585665 48 H 3.435339 5.702102 5.403929 10.246814 6.529817 21 22 23 24 25 21 C 0.000000 22 C 1.384654 0.000000 23 C 2.410178 1.401976 0.000000 24 C 2.789685 2.427544 1.400922 0.000000 25 C 2.415190 2.789426 2.409991 1.385651 0.000000 26 C 8.038243 9.079046 9.030638 7.920649 6.709956 27 C 8.693584 9.599990 9.351460 8.128226 7.044377 28 C 10.075802 10.981838 10.707644 9.461555 8.402627 29 C 10.843493 11.849584 11.700954 10.508361 9.367473 30 C 10.334038 11.440873 11.455235 10.356720 9.125886 31 C 8.982851 10.113970 10.190737 9.145323 7.882392 32 H 7.941812 8.395215 8.126343 7.359729 6.847105 33 H 9.140542 10.103120 10.149165 9.233877 8.176288 34 H 5.100914 5.996212 5.845996 4.734630 3.542994 35 H 6.798678 8.068825 8.398325 7.543802 6.169092 36 H 2.928911 4.248351 5.269468 5.283516 4.287514 37 H 1.085070 2.132920 3.388586 3.874522 3.403492 38 H 2.147068 1.084627 2.158631 3.409684 3.874022 39 H 3.874418 3.410065 2.157913 1.084743 2.148065 40 H 3.396963 3.873608 3.393661 2.142711 1.084206 41 H 8.239048 9.030424 8.651384 7.377367 6.395452 42 H 11.919800 12.914470 12.736214 11.522610 10.404059 43 H 11.068774 12.228051 12.324751 11.271179 10.007319 44 H 7.137340 8.295257 8.603491 7.822816 6.586087 45 H 5.467240 6.568026 6.865678 6.146139 4.956353 46 H 6.445340 7.433944 7.314491 6.160110 4.929191 47 H 6.780258 7.937763 8.094886 7.133441 5.821195 48 H 7.833230 8.937434 8.939293 7.829400 6.546571 26 27 28 29 30 26 C 0.000000 27 C 1.395114 0.000000 28 C 2.408773 1.386110 0.000000 29 C 2.826967 2.429273 1.385982 0.000000 30 C 2.444350 2.786493 2.382529 1.390676 0.000000 31 C 1.395827 2.380201 2.723384 2.395281 1.385017 32 H 5.636215 5.616570 6.445314 7.219799 7.237183 33 H 3.120226 3.609654 4.018259 4.034923 3.593670 34 H 3.192923 3.609191 4.993946 5.875221 5.631474 35 H 2.769943 4.052379 5.010992 5.064963 4.107293 36 H 7.304709 8.310188 9.597914 10.031960 9.222916 37 H 8.343099 9.140165 10.510458 11.165088 10.531077 38 H 10.058910 10.625183 12.009794 12.848945 12.394565 39 H 8.141912 8.164354 9.442199 10.580885 10.571347 40 H 5.887375 6.105818 7.440536 8.453157 8.302831 41 H 2.147031 1.082877 2.148036 3.405000 3.869285 42 H 3.910946 3.405505 2.147891 1.084188 2.164343 43 H 3.411618 3.870385 3.380455 2.164227 1.084426 44 H 2.737790 3.982139 4.920455 4.979192 4.049963 45 H 3.459131 4.483561 5.708694 6.133454 5.431966 46 H 3.300552 3.637020 4.708185 5.401690 5.179375 47 H 3.990401 4.719465 5.623376 5.929731 5.365052 48 H 2.641709 3.185425 3.911679 4.198907 3.794044 31 32 33 34 35 31 C 0.000000 32 H 6.496514 0.000000 33 H 3.103203 4.160940 0.000000 34 H 4.430551 4.983851 4.928691 0.000000 35 H 2.832529 7.111386 4.777909 3.481184 0.000000 36 H 7.864723 8.757516 8.600330 5.218132 5.202477 37 H 9.155584 8.397761 9.327226 5.626186 6.810306 38 H 11.051140 9.152277 10.951409 7.018064 8.937036 39 H 9.438092 7.412492 9.498043 5.026581 8.083307 40 H 7.119292 6.478450 7.573951 2.765729 5.629057 41 H 3.368805 5.262996 4.159819 3.170391 4.533797 42 H 3.389516 8.003400 4.802225 6.929389 6.072768 43 H 2.135852 8.032915 4.118793 6.552381 4.576431 44 H 2.808875 5.152654 2.698759 3.633305 2.554224 45 H 4.105993 4.586792 3.795803 2.544068 3.009240 46 H 4.209021 7.417466 6.211331 2.694824 3.061152 47 H 4.389936 8.591657 6.805054 3.914169 2.511018 48 H 3.011951 7.877269 5.683356 3.776367 2.474421 36 37 38 39 40 36 H 0.000000 37 H 2.310135 0.000000 38 H 4.709087 2.457536 0.000000 39 H 6.297519 4.959222 4.305061 0.000000 40 H 4.759596 4.300033 4.958215 2.472932 0.000000 41 H 8.202957 8.796015 10.076665 7.312395 5.413485 42 H 11.094602 12.247831 13.919405 11.553034 9.469255 43 H 9.738272 11.183190 13.151176 11.537567 9.225126 44 H 6.078108 7.151033 9.105236 8.333907 6.137019 45 H 4.870412 5.566984 7.386322 6.715123 4.640066 46 H 5.802909 6.878506 8.458577 6.388866 4.052041 47 H 5.364467 6.962889 8.865916 7.554558 5.166906 48 H 6.697190 8.110274 9.926033 8.097061 5.710718 41 42 43 44 45 41 H 0.000000 42 H 4.290050 0.000000 43 H 4.953254 2.522810 0.000000 44 H 4.466052 5.978864 4.531324 0.000000 45 H 4.557743 7.192304 6.084377 1.772302 0.000000 46 H 3.494428 6.354974 6.009684 4.764143 4.422023 47 H 4.903223 6.842121 5.936309 4.904160 4.831554 48 H 3.569987 5.096025 4.482766 4.393750 4.732722 46 47 48 46 H 0.000000 47 H 1.775834 0.000000 48 H 1.774696 1.771333 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296629 0.0722719 0.0654900 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.0650967413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.016816 -0.002159 0.000889 Rot= 1.000000 -0.000079 -0.000255 0.000508 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2220 1097. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3136 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74120832 A.U. after 10 cycles NFock= 10 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 -0.000243778 0.000526741 -0.000120419 2 9 -0.000367101 0.000345467 0.000325631 3 9 -0.000958318 0.000301507 0.000482316 4 8 -0.001422200 0.000436548 0.000006529 5 7 -0.000424320 -0.001058015 0.000858407 6 7 -0.000203704 -0.000506912 0.000215063 7 7 -0.000913082 -0.000260707 -0.000320527 8 7 -0.000348953 0.000503280 0.000555290 9 7 -0.000340349 0.000318303 -0.000362530 10 6 -0.000891406 0.000157124 -0.000578077 11 6 0.001515133 0.001071182 0.000217082 12 6 0.001023365 0.000057782 -0.000225985 13 6 0.000656845 -0.000236657 0.000152533 14 6 0.000419117 -0.000003777 0.000196964 15 6 -0.000103375 -0.000186014 0.000175160 16 6 0.000244086 -0.000401259 -0.000359339 17 6 -0.000006853 -0.000124037 -0.000111493 18 6 0.000278695 -0.000054642 -0.000092501 19 6 0.000564062 -0.000590856 0.000685585 20 6 0.000212050 0.000002714 0.000032676 21 6 0.000384875 -0.000255356 -0.000498794 22 6 0.000146726 0.000034872 -0.000723298 23 6 0.000155195 0.000023807 0.000078119 24 6 -0.000758372 0.000267358 0.000419687 25 6 -0.000378249 0.000120002 0.000178576 26 6 -0.000006204 -0.000050450 -0.000426867 27 6 -0.000133118 0.000032861 0.000188981 28 6 0.001004941 -0.000226006 -0.000655002 29 6 -0.000004935 -0.000062534 0.000035187 30 6 0.000058746 -0.000059406 0.000105968 31 6 0.000398042 0.000088011 -0.000207718 32 1 -0.000108358 -0.000006143 -0.000071176 33 1 0.000107842 0.000000296 -0.000251790 34 1 0.000743629 -0.000328487 -0.000440142 35 1 -0.000128352 0.000179860 -0.000095892 36 1 0.000093052 -0.000047093 -0.000082791 37 1 -0.000104367 0.000143923 -0.000075443 38 1 0.000243642 -0.000102237 0.000047233 39 1 0.000046153 -0.000016524 0.000217539 40 1 -0.000198469 0.000167632 -0.000083581 41 1 -0.000024079 0.000117906 0.000146797 42 1 0.000124029 -0.000056855 0.000061108 43 1 -0.000089116 -0.000000415 0.000088394 44 1 -0.000300894 0.000184482 -0.000360509 45 1 -0.000038600 -0.000242761 0.000484174 46 1 0.000110024 0.000120966 0.000025611 47 1 -0.000062870 -0.000218814 0.000038233 48 1 0.000029174 -0.000106667 0.000125030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515133 RMS 0.000397750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001538390 RMS 0.000292069 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= 4.18D-06 DEPred=-8.43D-05 R=-4.96D-02 Trust test=-4.96D-02 RLast= 1.50D-01 DXMaxT set to 9.72D-02 ITU= -1 -1 1 0 Eigenvalues --- 0.00242 0.00331 0.00451 0.00651 0.00830 Eigenvalues --- 0.01114 0.01176 0.01260 0.01523 0.01593 Eigenvalues --- 0.01701 0.01719 0.01770 0.01780 0.01802 Eigenvalues --- 0.02019 0.02080 0.02085 0.02141 0.02148 Eigenvalues --- 0.02182 0.02183 0.02186 0.02190 0.02213 Eigenvalues --- 0.02218 0.02220 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02283 0.02358 0.02475 Eigenvalues --- 0.02520 0.02549 0.02589 0.04195 0.04508 Eigenvalues --- 0.04899 0.05389 0.05438 0.05596 0.05626 Eigenvalues --- 0.05902 0.06496 0.07232 0.09592 0.12634 Eigenvalues --- 0.15491 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16056 0.16331 0.16587 Eigenvalues --- 0.17609 0.18827 0.19939 0.21917 0.22040 Eigenvalues --- 0.22340 0.22767 0.23230 0.23524 0.23700 Eigenvalues --- 0.23734 0.24343 0.24624 0.24912 0.24993 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25157 Eigenvalues --- 0.26252 0.27278 0.28074 0.29096 0.29206 Eigenvalues --- 0.30584 0.31251 0.33495 0.33835 0.34422 Eigenvalues --- 0.34481 0.34562 0.34651 0.34659 0.35021 Eigenvalues --- 0.35341 0.35420 0.35420 0.35454 0.35485 Eigenvalues --- 0.35504 0.35656 0.35834 0.35867 0.35936 Eigenvalues --- 0.36009 0.39413 0.41144 0.41729 0.42453 Eigenvalues --- 0.42973 0.43103 0.44918 0.45512 0.46330 Eigenvalues --- 0.46745 0.46808 0.46973 0.47008 0.47666 Eigenvalues --- 0.47854 0.48143 0.48373 0.49264 0.51800 Eigenvalues --- 0.52314 0.53998 0.54419 0.56835 0.59744 Eigenvalues --- 0.63117 0.64337 1.26726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.64649517D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32549 0.22653 0.14588 0.30210 Iteration 1 RMS(Cart)= 0.03648429 RMS(Int)= 0.00011489 Iteration 2 RMS(Cart)= 0.00036697 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28113 0.00005 0.00190 0.00000 0.00190 3.28302 R2 3.23821 0.00020 0.00075 0.00000 0.00075 3.23897 R3 2.55759 0.00056 0.00127 0.00000 0.00127 2.55886 R4 2.53613 -0.00111 -0.00321 0.00000 -0.00321 2.53292 R5 2.64876 -0.00070 -0.00288 0.00000 -0.00288 2.64587 R6 1.84500 -0.00038 -0.00258 0.00000 -0.00258 1.84243 R7 2.54849 -0.00063 -0.00029 0.00000 -0.00029 2.54820 R8 2.54165 0.00091 0.00225 0.00000 0.00225 2.54390 R9 2.72956 -0.00110 -0.00325 0.00000 -0.00325 2.72631 R10 2.49558 -0.00005 -0.00025 0.00000 -0.00025 2.49533 R11 2.56512 -0.00020 -0.00041 0.00000 -0.00041 2.56471 R12 2.49596 -0.00154 -0.00272 0.00000 -0.00272 2.49324 R13 2.46371 -0.00029 -0.00111 0.00000 -0.00111 2.46260 R14 2.60355 -0.00046 -0.00060 0.00000 -0.00060 2.60295 R15 2.19638 -0.00058 -0.00044 0.00000 -0.00044 2.19595 R16 2.04419 -0.00013 -0.00023 0.00000 -0.00023 2.04395 R17 2.04287 0.00012 0.00033 0.00000 0.00033 2.04321 R18 2.93460 -0.00050 0.00001 0.00000 0.00001 2.93461 R19 2.06196 0.00043 0.00078 0.00000 0.00078 2.06274 R20 2.06185 0.00053 0.00078 0.00000 0.00078 2.06263 R21 2.95739 -0.00036 -0.00059 0.00000 -0.00059 2.95680 R22 2.87877 -0.00001 0.00033 0.00000 0.00033 2.87910 R23 2.89672 0.00009 -0.00016 0.00000 -0.00016 2.89656 R24 2.84177 -0.00043 -0.00101 0.00000 -0.00101 2.84076 R25 2.06645 0.00023 0.00066 0.00000 0.00066 2.06712 R26 2.06427 0.00002 -0.00018 0.00000 -0.00018 2.06409 R27 2.06534 0.00018 0.00026 0.00000 0.00026 2.06560 R28 2.06513 -0.00015 0.00001 0.00000 0.00001 2.06514 R29 2.59060 0.00002 0.00006 0.00000 0.00006 2.59066 R30 2.04204 -0.00011 -0.00019 0.00000 -0.00019 2.04185 R31 2.77625 -0.00012 -0.00022 0.00000 -0.00022 2.77603 R32 2.70033 0.00046 0.00068 0.00000 0.00068 2.70101 R33 2.65013 -0.00057 -0.00091 0.00000 -0.00091 2.64922 R34 2.64914 -0.00076 -0.00096 0.00000 -0.00096 2.64818 R35 2.61662 0.00010 -0.00019 0.00000 -0.00019 2.61643 R36 2.05049 0.00011 0.00037 0.00000 0.00037 2.05086 R37 2.64935 -0.00054 -0.00059 0.00000 -0.00059 2.64876 R38 2.04965 0.00001 0.00017 0.00000 0.00017 2.04982 R39 2.64736 -0.00042 -0.00059 0.00000 -0.00059 2.64677 R40 2.61850 0.00018 -0.00013 0.00000 -0.00013 2.61837 R41 2.04987 -0.00004 0.00011 0.00000 0.00011 2.04998 R42 2.04885 0.00006 0.00008 0.00000 0.00008 2.04893 R43 2.63638 -0.00028 -0.00028 0.00000 -0.00028 2.63611 R44 2.63773 -0.00003 -0.00017 0.00000 -0.00017 2.63757 R45 2.61937 0.00004 0.00039 0.00000 0.00039 2.61976 R46 2.04634 -0.00002 -0.00003 0.00000 -0.00003 2.04632 R47 2.61913 -0.00010 0.00029 0.00000 0.00029 2.61942 R48 2.62800 0.00013 -0.00012 0.00000 -0.00012 2.62788 R49 2.04882 -0.00006 -0.00002 0.00000 -0.00002 2.04879 R50 2.61730 -0.00017 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D8 0.00312 0.00004 0.00096 0.00000 0.00096 0.00407 D9 3.10545 0.00005 -0.00254 0.00000 -0.00254 3.10290 D10 -0.00505 -0.00002 -0.00087 0.00000 -0.00087 -0.00592 D11 -3.13368 -0.00012 -0.00450 0.00000 -0.00450 -3.13818 D12 -3.10289 -0.00002 0.00326 0.00000 0.00325 -3.09964 D13 0.05167 -0.00012 -0.00038 0.00000 -0.00038 0.05129 D14 -1.58217 -0.00003 -0.00762 0.00000 -0.00762 -1.58979 D15 2.55330 0.00005 -0.00683 0.00000 -0.00683 2.54647 D16 0.51292 -0.00006 -0.00830 0.00000 -0.00830 0.50462 D17 1.51148 -0.00002 -0.01206 0.00000 -0.01206 1.49942 D18 -0.63624 0.00006 -0.01126 0.00000 -0.01126 -0.64750 D19 -2.67662 -0.00005 -0.01274 0.00000 -0.01274 -2.68936 D20 -0.00029 -0.00005 -0.00078 0.00000 -0.00078 -0.00107 D21 3.13304 0.00000 -0.00042 0.00000 -0.00042 3.13262 D22 -0.00261 0.00005 0.00029 0.00000 0.00029 -0.00232 D23 -3.13578 -0.00001 -0.00009 0.00000 -0.00009 -3.13586 D24 0.00448 -0.00002 0.00035 0.00000 0.00035 0.00483 D25 3.13252 0.00009 0.00415 0.00000 0.00415 3.13667 D26 -0.01208 0.00020 0.00349 0.00000 0.00349 -0.00859 D27 -3.12048 -0.00004 -0.00378 0.00000 -0.00378 -3.12426 D28 0.01552 -0.00006 -0.00202 0.00000 -0.00202 0.01351 D29 -3.14096 -0.00008 -0.00270 0.00000 -0.00270 3.13953 D30 0.91394 -0.00015 -0.01421 0.00000 -0.01421 0.89973 D31 3.03393 -0.00029 -0.01526 0.00000 -0.01526 3.01867 D32 -1.13703 0.00007 -0.01415 0.00000 -0.01415 -1.15118 D33 3.04637 -0.00006 -0.01203 0.00000 -0.01203 3.03434 D34 -1.11682 -0.00021 -0.01308 0.00000 -0.01308 -1.12990 D35 0.99540 0.00016 -0.01197 0.00000 -0.01197 0.98343 D36 -1.14821 -0.00010 -0.01215 0.00000 -0.01215 -1.16036 D37 0.97179 -0.00024 -0.01320 0.00000 -0.01320 0.95859 D38 3.08400 0.00012 -0.01209 0.00000 -0.01209 3.07192 D39 -1.07357 0.00055 0.02808 0.00000 0.02808 -1.04549 D40 1.05805 0.00059 0.02608 0.00000 0.02608 1.08413 D41 3.12194 0.00025 0.02570 0.00000 0.02570 -3.13555 D42 3.09543 0.00039 0.02660 0.00000 0.02660 3.12203 D43 -1.05614 0.00044 0.02460 0.00000 0.02460 -1.03153 D44 1.00775 0.00009 0.02423 0.00000 0.02423 1.03198 D45 0.99005 0.00049 0.02662 0.00000 0.02662 1.01667 D46 3.12167 0.00053 0.02462 0.00000 0.02462 -3.13690 D47 -1.09763 0.00019 0.02424 0.00000 0.02424 -1.07339 D48 -0.02249 -0.00000 -0.00283 0.00000 -0.00283 -0.02531 D49 3.13263 0.00015 0.00074 0.00000 0.00074 3.13337 D50 2.05847 0.00034 -0.00116 0.00000 -0.00116 2.05731 D51 -1.06960 0.00049 0.00241 0.00000 0.00241 -1.06719 D52 -2.12133 -0.00016 -0.00051 0.00000 -0.00051 -2.12184 D53 1.03378 -0.00000 0.00305 0.00000 0.00305 1.03684 D54 1.01081 -0.00023 -0.00646 0.00000 -0.00646 1.00434 D55 3.10694 -0.00026 -0.00598 0.00000 -0.00598 3.10095 D56 -1.08539 -0.00013 -0.00397 0.00000 -0.00397 -1.08935 D57 -1.13176 0.00000 -0.00303 0.00000 -0.00303 -1.13480 D58 0.96436 -0.00003 -0.00255 0.00000 -0.00255 0.96181 D59 3.05522 0.00010 -0.00054 0.00000 -0.00054 3.05469 D60 3.08804 0.00004 -0.00477 0.00000 -0.00477 3.08327 D61 -1.09902 0.00001 -0.00429 0.00000 -0.00429 -1.10331 D62 0.99184 0.00013 -0.00228 0.00000 -0.00228 0.98957 D63 2.37543 -0.00020 -0.00620 0.00000 -0.00620 2.36924 D64 -0.80228 0.00007 0.00176 0.00000 0.00176 -0.80052 D65 -1.75712 -0.00003 -0.00900 0.00000 -0.00900 -1.76612 D66 1.34835 0.00024 -0.00105 0.00000 -0.00105 1.34731 D67 0.31433 0.00006 -0.00618 0.00000 -0.00618 0.30815 D68 -2.86338 0.00033 0.00177 0.00000 0.00177 -2.86161 D69 -0.01173 -0.00011 -0.00038 0.00000 -0.00038 -0.01211 D70 -3.13727 -0.00009 0.00036 0.00000 0.00036 -3.13691 D71 3.10306 -0.00001 -0.00139 0.00000 -0.00139 3.10167 D72 -0.02248 0.00001 -0.00065 0.00000 -0.00065 -0.02313 D73 2.86720 0.00004 -0.00196 0.00000 -0.00196 2.86524 D74 -0.27621 0.00003 -0.00271 0.00000 -0.00271 -0.27892 D75 -0.29126 0.00002 -0.00274 0.00000 -0.00274 -0.29400 D76 2.84851 0.00001 -0.00348 0.00000 -0.00348 2.84503 D77 3.12870 -0.00001 -0.00148 0.00000 -0.00148 3.12721 D78 -0.03149 -0.00004 -0.00307 0.00000 -0.00307 -0.03457 D79 -0.01109 -0.00001 -0.00075 0.00000 -0.00075 -0.01184 D80 3.11190 -0.00004 -0.00234 0.00000 -0.00234 3.10957 D81 -3.13195 0.00001 0.00155 0.00000 0.00155 -3.13040 D82 0.00151 0.00004 0.00215 0.00000 0.00215 0.00366 D83 0.00786 0.00001 0.00082 0.00000 0.00082 0.00868 D84 3.14132 0.00003 0.00142 0.00000 0.00142 -3.14044 D85 0.00655 -0.00001 -0.00005 0.00000 -0.00005 0.00650 D86 3.13868 -0.00002 -0.00042 0.00000 -0.00042 3.13826 D87 -3.11668 0.00003 0.00154 0.00000 0.00154 -3.11514 D88 0.01544 0.00002 0.00117 0.00000 0.00117 0.01662 D89 3.13970 0.00001 0.00088 0.00000 0.00088 3.14058 D90 0.00133 0.00002 0.00079 0.00000 0.00079 0.00213 D91 0.00754 0.00002 0.00123 0.00000 0.00123 0.00877 D92 -3.13083 0.00002 0.00114 0.00000 0.00114 -3.12969 D93 3.14030 -0.00001 -0.00080 0.00000 -0.00080 3.13950 D94 0.00230 -0.00003 -0.00131 0.00000 -0.00131 0.00099 D95 -0.00451 -0.00001 -0.00072 0.00000 -0.00072 -0.00523 D96 3.14066 -0.00003 -0.00123 0.00000 -0.00123 3.13944 D97 -0.00015 -0.00000 -0.00010 0.00000 -0.00010 -0.00025 D98 -3.13357 -0.00002 -0.00068 0.00000 -0.00068 -3.13426 D99 3.13784 0.00001 0.00041 0.00000 0.00041 3.13825 D100 0.00442 -0.00001 -0.00018 0.00000 -0.00018 0.00424 D101 -3.12645 0.00004 0.00168 0.00000 0.00168 -3.12477 D102 0.01332 0.00002 -0.00087 0.00000 -0.00087 0.01245 D103 0.00236 -0.00011 -0.00169 0.00000 -0.00169 0.00067 D104 -3.14106 -0.00013 -0.00424 0.00000 -0.00424 3.13788 D105 -0.01318 0.00005 -0.00175 0.00000 -0.00175 -0.01493 D106 3.12603 -0.00005 -0.00217 0.00000 -0.00217 3.12386 D107 3.14152 0.00021 0.00172 0.00000 0.00172 -3.13995 D108 -0.00246 0.00011 0.00129 0.00000 0.00129 -0.00116 D109 3.14063 0.00005 0.00092 0.00000 0.00092 3.14155 D110 -0.00088 0.00004 0.00107 0.00000 0.00107 0.00018 D111 0.00088 0.00007 0.00350 0.00000 0.00350 0.00438 D112 -3.14063 0.00006 0.00365 0.00000 0.00364 -3.13699 D113 3.14101 0.00003 0.00022 0.00000 0.00022 3.14123 D114 -0.00016 -0.00003 -0.00059 0.00000 -0.00059 -0.00074 D115 -0.00067 0.00004 0.00008 0.00000 0.00008 -0.00059 D116 3.14135 -0.00002 -0.00073 0.00000 -0.00073 3.14062 D117 0.00063 -0.00005 -0.00052 0.00000 -0.00052 0.00011 D118 -3.13979 -0.00007 -0.00041 0.00000 -0.00040 -3.14019 D119 -3.14139 0.00001 0.00030 0.00000 0.00030 -3.14109 D120 0.00137 -0.00001 0.00042 0.00000 0.00042 0.00179 D121 3.14022 -0.00013 -0.00060 0.00000 -0.00060 3.13962 D122 0.00097 -0.00003 -0.00019 0.00000 -0.00019 0.00078 D123 -0.00252 -0.00010 -0.00071 0.00000 -0.00071 -0.00323 D124 3.14141 -0.00001 -0.00030 0.00000 -0.00030 3.14112 Item Value Threshold Converged? Maximum Force 0.001538 0.000002 NO RMS Force 0.000292 0.000001 NO Maximum Displacement 0.155823 0.000006 NO RMS Displacement 0.036543 0.000004 NO Predicted change in Energy=-8.013203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965156 7.956082 6.679768 2 9 0 -2.027605 10.791926 2.799607 3 9 0 2.366514 9.412137 -0.054881 4 8 0 1.082401 8.431125 4.451362 5 7 0 1.119388 11.187539 5.099507 6 7 0 2.097233 10.915077 5.987142 7 7 0 2.744717 12.558671 4.575327 8 7 0 -0.483212 7.382596 6.489878 9 7 0 3.758226 4.227348 11.990597 10 6 0 3.046154 11.761777 5.631757 11 6 0 1.524366 12.163974 4.265992 12 6 0 -0.110351 10.433182 5.107641 13 6 0 -0.057406 9.194822 4.172098 14 6 0 -1.349954 8.335888 4.371450 15 6 0 -1.355987 7.113682 3.446443 16 6 0 -1.468176 7.885986 5.800931 17 6 0 -2.185025 7.265898 8.040942 18 6 0 -0.862342 7.031856 7.766803 19 6 0 2.978268 4.707947 11.275727 20 6 0 0.125290 6.444906 8.682264 21 6 0 -0.112485 6.377761 10.062225 22 6 0 0.817079 5.807399 10.915213 23 6 0 2.015563 5.296411 10.398316 24 6 0 2.268640 5.367192 9.022579 25 6 0 1.329810 5.936753 8.177572 26 6 0 0.054592 9.653916 2.723682 27 6 0 1.173890 9.315451 1.963060 28 6 0 1.279709 9.752785 0.651797 29 6 0 0.302625 10.528648 0.047880 30 6 0 -0.818983 10.873199 0.794265 31 6 0 -0.922353 10.434512 2.103733 32 1 0 3.988616 11.809865 6.160282 33 1 0 0.903882 12.552256 3.470210 34 1 0 0.937550 8.023539 5.325123 35 1 0 -2.213638 8.965294 4.138095 36 1 0 -2.736066 7.051307 8.945259 37 1 0 -1.024898 6.791635 10.479378 38 1 0 0.627231 5.761932 11.982218 39 1 0 3.197424 4.973196 8.623923 40 1 0 1.520393 5.986573 7.111368 41 1 0 1.957526 8.713883 2.406482 42 1 0 0.421322 10.852530 -0.979956 43 1 0 -1.615965 11.476945 0.374287 44 1 0 -0.935164 11.089562 4.824191 45 1 0 -0.261814 10.107445 6.138330 46 1 0 -0.467703 6.503694 3.625114 47 1 0 -2.244004 6.502188 3.626164 48 1 0 -1.359483 7.424721 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896597 0.000000 3 F 8.712193 5.418505 0.000000 4 O 4.644802 4.239553 4.787229 0.000000 5 N 5.442706 3.917858 5.592413 2.831833 0.000000 6 N 5.904504 5.214387 6.231965 3.091686 1.348448 7 N 7.629886 5.389770 5.610930 4.451438 2.190082 8 N 2.554406 5.256118 7.421176 2.775988 4.356496 9 N 9.344101 12.690303 13.187587 9.037247 10.143710 10 C 7.191488 5.891071 6.190361 4.042635 2.079775 11 C 6.609726 4.080355 5.191508 3.763490 1.346172 12 C 4.093595 3.021850 5.816272 2.421072 1.442699 13 C 4.034588 2.883774 4.877495 1.400136 2.493162 14 C 2.842792 2.993663 5.879018 2.435530 3.841827 15 C 3.708566 3.794594 5.603497 2.948093 5.045436 16 C 1.737301 4.214901 7.164114 2.936658 4.252969 17 C 1.713987 6.318959 9.532324 4.991885 5.911892 18 C 2.541193 6.337901 8.790335 4.090492 5.320849 19 C 8.185201 11.572302 12.283580 8.001770 9.142552 20 C 3.980514 7.624774 9.495538 4.770918 6.026355 21 C 4.697855 8.711954 10.849364 6.093097 7.019975 22 C 6.071337 9.939859 11.650659 6.981096 7.928414 23 C 6.760844 10.212162 11.239738 6.787009 7.974077 24 C 6.291561 9.306494 9.938383 5.629465 7.112505 25 C 4.976730 7.985452 8.995907 4.490852 6.090117 26 C 5.258530 2.374105 3.622686 2.352974 3.021644 27 C 6.420820 3.623445 2.346015 2.642357 3.653079 28 C 7.588377 4.078140 1.340365 4.027706 4.676147 29 C 7.828054 3.615424 2.348785 4.939464 5.159474 30 C 6.910484 2.342813 3.605987 4.790965 4.731934 31 C 5.590685 1.354093 4.064666 3.680212 3.702758 32 H 7.967211 6.966006 6.856279 4.773088 3.121698 33 H 6.811427 3.484550 4.942257 4.240077 2.136236 34 H 4.131674 4.778529 5.737124 0.974970 3.177242 35 H 2.836088 2.272166 6.225633 3.353707 4.119679 36 H 2.450214 7.229328 10.611898 6.056377 6.838330 37 H 4.422394 8.717030 11.372744 6.592845 7.270829 38 H 6.770193 10.801358 12.698065 8.002847 8.777878 39 H 7.117214 9.750958 9.783468 5.817290 7.440282 40 H 4.917865 7.366884 7.987837 3.639135 5.590925 41 H 6.562624 4.511549 2.590973 2.242171 3.751511 42 H 8.861661 4.504000 2.591190 5.983264 6.128572 43 H 7.346828 2.553601 4.506413 5.760273 5.467505 44 H 4.169260 2.319688 6.125372 3.358104 2.075231 45 H 3.497081 3.838437 6.763685 2.731817 2.038009 46 H 4.204476 4.637207 5.480346 2.607777 5.160533 47 H 3.458088 4.374000 6.578356 3.932775 5.952786 48 H 4.602937 3.456166 4.884008 3.344932 5.253314 6 7 8 9 10 6 N 0.000000 7 N 2.261385 0.000000 8 N 4.403392 6.393496 0.000000 9 N 9.139260 11.199302 7.629108 0.000000 10 C 1.320474 1.357184 5.689466 9.884812 0.000000 11 C 2.202335 1.319367 5.642483 11.298216 2.083966 12 C 2.424701 3.598955 3.369819 10.042576 3.464591 13 C 3.300930 4.396586 2.972807 10.018172 4.283918 14 C 4.598454 5.885558 2.479465 10.051119 5.714093 15 C 5.729790 6.909274 3.177507 10.367673 6.764557 16 C 4.682117 6.409725 1.303151 8.888918 5.952274 17 C 5.989352 8.020368 2.305555 7.755952 7.306322 18 C 5.196699 7.330899 1.377423 6.859690 6.496685 19 C 8.202062 10.323942 6.483822 1.162045 9.034131 20 C 5.579845 7.817062 2.460913 5.390812 6.790152 21 C 6.486631 8.744902 3.729449 4.829627 7.654651 22 C 7.212007 9.459896 4.873971 3.507614 8.266698 23 C 7.143846 9.336986 5.086446 2.591356 8.098344 24 C 6.326317 8.468889 4.248425 3.511017 7.279624 25 C 5.492780 7.669938 2.868070 4.833055 6.584673 26 C 4.051306 4.370694 4.430842 11.359588 4.674336 27 C 4.427709 4.450833 5.193650 11.537724 4.790535 28 C 5.521339 5.041164 6.542850 12.854645 5.652998 29 C 6.216493 5.530152 7.212109 13.938294 6.342494 30 C 5.955842 5.462344 6.688577 13.801305 6.255412 31 C 4.942642 4.905938 5.361465 12.577232 5.473356 32 H 2.099512 2.149437 6.301316 9.567665 1.081612 33 H 3.231005 2.147090 6.145552 12.249423 3.144276 34 H 3.184985 4.939178 1.945772 8.172871 4.302867 35 H 5.079788 6.139122 3.321173 10.944089 6.141397 36 H 6.858568 8.914390 3.348731 7.708739 8.160999 37 H 6.850595 9.073397 4.069246 5.633615 8.048305 38 H 8.040942 10.273337 5.833132 3.486853 9.065191 39 H 6.593101 8.610198 4.889421 3.493605 7.420294 40 H 5.087905 7.150031 2.519834 5.648862 6.153875 41 H 4.205461 4.483966 4.940005 10.734373 4.569154 42 H 7.166104 6.258614 8.285955 14.941995 7.171556 43 H 6.753346 6.150969 7.446293 14.709767 7.032601 44 H 3.252435 3.970106 4.089055 10.976122 4.117637 45 H 2.498046 4.182191 2.756339 9.218746 3.733107 46 H 5.623022 6.919920 2.996596 9.644767 6.634851 47 H 6.625266 7.903748 3.475107 10.543500 7.724730 48 H 6.083381 6.923805 4.184061 11.332090 6.976501 11 12 13 14 15 11 C 0.000000 12 C 2.525137 0.000000 13 C 3.365514 1.552926 0.000000 14 C 4.788223 2.545041 1.564669 0.000000 15 C 5.871417 3.915389 2.558130 1.532796 0.000000 16 C 5.441740 2.968594 2.521195 1.503265 2.480455 17 C 7.211171 4.789594 4.818243 3.912467 4.671177 18 C 6.655125 4.382425 4.271797 3.669698 4.349240 19 C 10.336467 8.964551 8.933583 8.919894 9.266661 20 C 7.359933 5.360952 5.285548 4.933080 5.482268 21 C 8.351997 6.402682 6.529354 6.144144 6.771738 22 C 9.225966 7.482372 7.596642 7.342352 7.887403 23 C 9.220092 7.674449 7.632863 7.542429 7.937150 24 C 8.329185 6.830124 6.602152 6.598514 6.876150 25 C 7.356398 5.631733 5.346327 5.236751 5.566170 26 C 3.292316 2.513507 1.523554 2.534775 2.994145 27 C 3.679730 3.575890 2.531894 3.623489 3.667218 28 C 4.351562 4.716965 3.806799 4.770591 4.660666 29 C 4.686086 5.077484 4.349469 5.121764 5.095412 30 C 4.382952 4.393289 3.847948 4.417707 4.632105 31 C 3.694974 3.111721 2.561854 3.119232 3.608161 32 H 3.128299 4.450263 5.211681 6.615796 7.614712 33 H 1.081218 2.863621 3.562175 4.865159 5.889454 34 H 4.313851 2.636622 1.921278 2.497945 3.101224 35 H 4.921441 2.741994 2.168681 1.093872 2.154627 36 H 8.135490 5.749676 5.878176 4.948857 5.669699 37 H 8.600403 6.553840 6.818587 6.308499 7.048085 38 H 10.066337 8.344124 8.558706 8.273953 8.866783 39 H 8.573096 7.288145 6.945127 7.076007 7.219524 40 H 6.801210 5.142623 4.628349 4.611434 4.793288 41 H 3.943162 3.811609 2.721883 3.865670 3.823811 42 H 5.518746 6.125142 5.433308 6.173204 6.060596 43 H 5.047678 5.075525 4.696867 5.090610 5.342640 44 H 2.741393 1.091556 2.187631 2.821302 4.228819 45 H 3.305360 1.091497 2.177323 2.728429 4.172060 46 H 6.034719 4.215028 2.776635 2.166177 1.092271 47 H 6.831238 4.711684 3.511343 2.171919 1.093068 48 H 5.853497 4.236610 2.823680 2.172919 1.092825 16 17 18 19 20 16 C 0.000000 17 C 2.432289 0.000000 18 C 2.227380 1.370919 0.000000 19 C 7.735902 6.608067 5.697666 0.000000 20 C 3.594151 2.534340 1.469012 4.228778 0.000000 21 C 4.719244 3.028167 2.501817 3.716668 1.401905 22 C 5.974847 4.404689 3.772564 2.451429 2.423025 23 C 6.322838 5.203944 4.268369 1.429315 2.799466 24 C 5.539597 4.940023 3.761799 2.452519 2.423062 25 C 4.156520 3.760235 2.484656 3.718325 1.401358 26 C 3.861847 6.244339 5.757519 10.302813 6.768119 27 C 4.873720 7.240417 6.560829 10.545646 7.381551 28 C 6.127757 8.531615 7.912973 11.882903 8.761458 29 C 6.573964 8.984597 8.553740 12.926878 9.553061 30 C 5.866141 8.209326 7.960784 12.739329 9.095162 31 C 4.523515 6.847256 6.606968 11.494950 7.764765 32 H 6.730716 7.892931 6.995861 8.810552 7.075908 33 H 5.730009 7.640584 7.214920 11.258879 8.066687 34 H 2.456183 4.207157 3.191371 7.111074 3.797663 35 H 2.117935 4.256875 4.328014 9.799321 5.698457 36 H 3.491565 1.080502 2.213590 6.601215 2.936707 37 H 4.825138 2.741676 2.728038 4.582714 2.161659 38 H 6.863719 5.069946 4.647716 2.671589 3.407066 39 H 6.182350 5.879380 4.631893 2.674032 3.406955 40 H 3.775786 4.028760 2.683214 4.593710 2.150371 41 H 4.893172 7.141746 6.286009 9.785343 6.920317 42 H 7.638784 10.051546 9.630739 13.946170 10.624184 43 H 6.508863 8.765520 8.658871 13.629663 9.867921 44 H 3.391316 5.150732 5.012908 9.882423 6.130426 45 H 2.550300 3.923399 3.531544 8.126842 4.476119 46 H 2.765115 4.798926 4.193839 8.580869 5.092137 47 H 2.691918 4.480737 4.397093 9.434365 5.583993 48 H 3.434957 5.704407 5.405248 10.246774 6.530408 21 22 23 24 25 21 C 0.000000 22 C 1.384555 0.000000 23 C 2.410573 1.401662 0.000000 24 C 2.787807 2.425464 1.400610 0.000000 25 C 2.413839 2.788244 2.410808 1.385582 0.000000 26 C 8.038365 9.081754 9.040645 7.934363 6.722232 27 C 8.710985 9.621580 9.381612 8.162355 7.075315 28 C 10.093817 11.005354 10.742225 9.501653 8.438123 29 C 10.848469 11.859755 11.723565 10.538077 9.393216 30 C 10.324882 11.435586 11.461807 10.370858 9.137782 31 C 8.969432 10.103365 10.189776 9.150443 7.886292 32 H 7.845504 8.288402 8.017416 7.256659 6.755158 33 H 9.089117 10.046328 10.093650 9.182403 8.130533 34 H 5.123601 6.014557 5.859746 4.743328 3.555983 35 H 6.797462 8.067644 8.398644 7.542900 6.168101 36 H 2.929924 4.248867 5.269631 5.281032 4.285198 37 H 1.085267 2.133436 3.389198 3.872814 3.402026 38 H 2.147743 1.084716 2.157063 3.407272 3.872920 39 H 3.872597 3.407631 2.156324 1.084804 2.148406 40 H 3.395125 3.872466 3.394929 2.143883 1.084249 41 H 8.267575 9.063486 8.692059 7.420908 6.435213 42 H 11.926368 12.926911 12.762333 11.556480 10.433147 43 H 11.050713 12.213705 12.323480 11.278838 10.013121 44 H 7.093297 8.250585 8.563776 7.786934 6.551848 45 H 5.415698 6.517132 6.817622 6.098532 4.907795 46 H 6.448134 7.435122 7.314397 6.157259 4.927206 47 H 6.780983 7.936196 8.090726 7.125550 5.814395 48 H 7.834467 8.937677 8.939381 7.827570 6.545250 26 27 28 29 30 26 C 0.000000 27 C 1.394967 0.000000 28 C 2.409024 1.386315 0.000000 29 C 2.826056 2.428757 1.386135 0.000000 30 C 2.443857 2.786432 2.383303 1.390615 0.000000 31 C 1.395740 2.380403 2.724325 2.394987 1.384861 32 H 5.651095 5.635731 6.474038 7.251862 7.265293 33 H 3.111105 3.580687 3.990206 4.021050 3.598358 34 H 3.194564 3.609482 4.994732 5.876052 5.633352 35 H 2.760368 4.040882 4.997788 5.050298 4.094675 36 H 7.298586 8.316562 9.602393 10.024415 9.204389 37 H 8.337191 9.150518 10.519552 11.159916 10.512040 38 H 10.059619 10.644711 12.030423 12.855169 12.384946 39 H 8.160844 8.204692 9.490885 10.620330 10.594579 40 H 5.903368 6.140567 7.481199 8.485650 8.322114 41 H 2.146028 1.082863 2.148877 3.405154 3.869224 42 H 3.910001 3.404455 2.146831 1.084175 2.164866 43 H 3.410844 3.870342 3.381518 2.164901 1.084468 44 H 2.729988 3.972613 4.909329 4.965873 4.037403 45 H 3.459136 4.485687 5.710002 6.131035 5.427325 46 H 3.318022 3.655575 4.738212 5.439693 5.218207 47 H 4.003924 4.728885 5.641790 5.958340 5.399637 48 H 2.659785 3.191038 3.929035 4.233662 3.841712 31 32 33 34 35 31 C 0.000000 32 H 6.516502 0.000000 33 H 3.112432 4.159713 0.000000 34 H 4.432763 4.933838 4.893988 0.000000 35 H 2.822171 7.116795 4.799093 3.496559 0.000000 36 H 7.844878 8.696052 8.572388 5.248436 5.200491 37 H 9.134139 8.304971 9.275418 5.651118 6.808066 38 H 11.037150 9.042751 10.892168 7.037619 8.936573 39 H 9.450471 7.309962 9.447923 5.029284 8.083260 40 H 7.129346 6.395890 7.533015 2.771210 5.626377 41 H 3.368371 5.272707 4.120048 3.167868 4.523306 42 H 3.389593 8.038972 4.788101 6.929914 6.057980 43 H 2.135122 8.062251 4.134086 6.554177 4.564192 44 H 2.798240 5.152435 2.711979 3.627463 2.572496 45 H 4.101373 4.578741 3.801949 2.538197 3.019117 46 H 4.239415 7.378435 6.204059 2.678562 3.061195 47 H 4.419019 8.569640 6.821791 3.914493 2.515927 48 H 3.055652 7.872752 5.706340 3.768047 2.475483 36 37 38 39 40 36 H 0.000000 37 H 2.312801 0.000000 38 H 4.711409 2.459339 0.000000 39 H 6.295086 4.957563 4.301876 0.000000 40 H 4.755445 4.297688 4.957155 2.475316 0.000000 41 H 8.218855 8.818250 10.108334 7.361159 5.455754 42 H 11.087303 12.243315 13.927474 11.597750 9.505526 43 H 9.710945 11.154118 13.131541 11.555257 9.239545 44 H 6.044332 7.103616 9.058812 8.302179 6.107490 45 H 4.831227 5.515577 7.336546 6.671207 4.593979 46 H 5.809414 6.882900 8.461104 6.384644 4.046468 47 H 5.369957 6.966817 8.866545 7.544836 5.155889 48 H 6.700019 8.112220 9.927405 8.094891 5.707017 41 42 43 44 45 41 H 0.000000 42 H 4.289720 0.000000 43 H 4.953197 2.524759 0.000000 44 H 4.456100 5.965263 4.518319 0.000000 45 H 4.560063 7.189703 6.077290 1.773391 0.000000 46 H 3.500248 6.396047 6.051414 4.763034 4.398371 47 H 4.902251 6.873557 5.976399 4.918570 4.820574 48 H 3.558728 5.131987 4.537075 4.415147 4.731364 46 47 48 46 H 0.000000 47 H 1.776302 0.000000 48 H 1.774078 1.771951 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312675 0.0724675 0.0654805 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.8457292245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000730 0.002810 -0.002325 Rot= 1.000000 -0.000028 -0.000036 -0.000118 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1442 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2272 230. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74128310 A.U. after 10 cycles NFock= 10 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 0.000124117 0.000121621 -0.000023873 2 9 0.000082847 0.000148480 0.000036056 3 9 0.000121445 -0.000043454 -0.000071228 4 8 0.000145634 0.000308220 0.000069219 5 7 0.000390166 -0.000041576 0.000180658 6 7 -0.000051086 -0.000200505 0.000070748 7 7 0.000106166 0.000112650 -0.000074656 8 7 0.000160181 0.000124646 0.000040987 9 7 -0.000000486 0.000056049 -0.000050792 10 6 -0.000327302 0.000075627 -0.000182284 11 6 -0.000149073 -0.000028730 0.000139410 12 6 0.000028682 -0.000142742 -0.000187570 13 6 -0.000252047 -0.000000149 -0.000078041 14 6 0.000196664 0.000094404 0.000112215 15 6 0.000010335 -0.000026538 0.000056160 16 6 -0.000397622 -0.000054119 -0.000053958 17 6 0.000014910 -0.000065489 -0.000085003 18 6 0.000101719 -0.000006781 -0.000004403 19 6 0.000028240 -0.000122526 0.000131268 20 6 0.000092954 -0.000024733 -0.000022815 21 6 0.000009591 -0.000010628 -0.000135958 22 6 0.000124128 -0.000048818 -0.000040691 23 6 -0.000045976 0.000068024 -0.000047060 24 6 -0.000012695 -0.000013029 0.000120111 25 6 -0.000183160 0.000092540 0.000023499 26 6 -0.000078141 -0.000136152 -0.000086143 27 6 0.000044767 0.000038741 0.000066155 28 6 -0.000248812 0.000118463 0.000139327 29 6 0.000153299 -0.000073617 -0.000091966 30 6 -0.000031066 -0.000019811 0.000081703 31 6 -0.000028757 0.000075748 -0.000006967 32 1 -0.000025126 -0.000009786 -0.000010068 33 1 0.000040124 0.000012982 -0.000047884 34 1 -0.000052880 -0.000356903 0.000069122 35 1 0.000038017 -0.000011221 0.000004778 36 1 -0.000025142 0.000016782 -0.000037057 37 1 -0.000007927 0.000000317 -0.000009991 38 1 0.000024609 -0.000008212 -0.000012202 39 1 -0.000017867 0.000009339 0.000026917 40 1 -0.000005821 0.000010303 -0.000009020 41 1 0.000002442 -0.000002423 -0.000015935 42 1 -0.000018887 0.000007018 0.000022985 43 1 0.000001344 -0.000000299 -0.000007754 44 1 -0.000028632 0.000107133 -0.000126476 45 1 -0.000048635 -0.000049854 0.000083592 46 1 0.000013402 -0.000025883 -0.000009100 47 1 -0.000013560 -0.000044972 0.000015177 48 1 -0.000005082 -0.000030138 0.000038806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397622 RMS 0.000105704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322068 RMS 0.000084966 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= -7.48D-05 DEPred=-8.01D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.6353D-01 3.2680D-01 Trust test= 9.33D-01 RLast= 1.09D-01 DXMaxT set to 1.64D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00333 0.00542 0.00695 0.00863 Eigenvalues --- 0.01123 0.01176 0.01279 0.01513 0.01656 Eigenvalues --- 0.01702 0.01718 0.01758 0.01802 0.01883 Eigenvalues --- 0.02015 0.02080 0.02085 0.02141 0.02149 Eigenvalues --- 0.02181 0.02183 0.02185 0.02188 0.02213 Eigenvalues --- 0.02217 0.02219 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02280 0.02358 0.02478 Eigenvalues --- 0.02515 0.02535 0.02563 0.04202 0.04507 Eigenvalues --- 0.04916 0.05394 0.05445 0.05601 0.05629 Eigenvalues --- 0.05903 0.06592 0.07210 0.09583 0.12709 Eigenvalues --- 0.15655 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16041 0.16357 0.16605 Eigenvalues --- 0.17529 0.18796 0.19906 0.21911 0.22019 Eigenvalues --- 0.22355 0.22835 0.23203 0.23515 0.23714 Eigenvalues --- 0.23750 0.24282 0.24629 0.24850 0.24993 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25114 Eigenvalues --- 0.26089 0.26425 0.27441 0.29173 0.29308 Eigenvalues --- 0.30674 0.30812 0.33452 0.33945 0.34428 Eigenvalues --- 0.34487 0.34551 0.34590 0.34661 0.35208 Eigenvalues --- 0.35336 0.35416 0.35420 0.35454 0.35486 Eigenvalues --- 0.35501 0.35659 0.35830 0.35853 0.35948 Eigenvalues --- 0.36032 0.39374 0.41068 0.41729 0.42444 Eigenvalues --- 0.42951 0.43118 0.45225 0.45514 0.45914 Eigenvalues --- 0.46743 0.46779 0.47004 0.47008 0.47642 Eigenvalues --- 0.47818 0.48134 0.48202 0.49219 0.52033 Eigenvalues --- 0.52247 0.53986 0.54416 0.56999 0.59364 Eigenvalues --- 0.62719 0.63779 1.26698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.37044243D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.63967 -0.46683 -0.24772 -0.64578 Iteration 1 RMS(Cart)= 0.01188783 RMS(Int)= 0.00005328 Iteration 2 RMS(Cart)= 0.00008260 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28302 -0.00019 -0.00005 -0.00159 -0.00163 3.28139 R2 3.23897 0.00002 -0.00005 -0.00002 -0.00007 3.23890 R3 2.55886 -0.00001 -0.00006 -0.00039 -0.00045 2.55841 R4 2.53292 0.00015 0.00014 0.00129 0.00143 2.53436 R5 2.64587 0.00013 0.00013 0.00111 0.00124 2.64712 R6 1.84243 0.00022 0.00007 0.00166 0.00174 1.84416 R7 2.54820 -0.00019 0.00006 -0.00071 -0.00065 2.54755 R8 2.54390 -0.00003 -0.00013 -0.00055 -0.00068 2.54321 R9 2.72631 -0.00005 0.00015 0.00083 0.00098 2.72729 R10 2.49533 0.00002 0.00002 0.00008 0.00009 2.49543 R11 2.56471 -0.00003 0.00002 0.00009 0.00011 2.56482 R12 2.49324 -0.00010 0.00018 0.00022 0.00040 2.49364 R13 2.46260 0.00006 0.00003 0.00065 0.00068 2.46328 R14 2.60295 -0.00012 0.00003 -0.00001 0.00002 2.60297 R15 2.19595 -0.00005 0.00002 0.00007 0.00010 2.19604 R16 2.04395 -0.00003 0.00003 -0.00015 -0.00012 2.04383 R17 2.04321 0.00002 -0.00001 -0.00008 -0.00009 2.04312 R18 2.93461 -0.00023 -0.00001 -0.00080 -0.00081 2.93380 R19 2.06274 0.00012 -0.00004 0.00014 0.00009 2.06284 R20 2.06263 0.00010 -0.00003 -0.00006 -0.00009 2.06255 R21 2.95680 -0.00024 -0.00007 -0.00024 -0.00031 2.95648 R22 2.87910 -0.00003 0.00005 -0.00090 -0.00085 2.87825 R23 2.89656 0.00004 0.00000 0.00017 0.00017 2.89674 R24 2.84076 -0.00022 -0.00001 0.00008 0.00007 2.84083 R25 2.06712 -0.00004 -0.00004 -0.00021 -0.00025 2.06687 R26 2.06409 0.00002 0.00001 0.00008 0.00009 2.06419 R27 2.06560 0.00004 -0.00002 0.00011 0.00009 2.06569 R28 2.06514 -0.00005 0.00000 -0.00013 -0.00013 2.06501 R29 2.59066 0.00005 0.00001 -0.00004 -0.00003 2.59063 R30 2.04185 -0.00002 0.00002 -0.00006 -0.00005 2.04181 R31 2.77603 -0.00002 -0.00000 0.00013 0.00013 2.77616 R32 2.70101 0.00010 -0.00005 0.00013 0.00008 2.70109 R33 2.64922 -0.00010 0.00006 -0.00005 0.00000 2.64922 R34 2.64818 -0.00017 0.00007 -0.00023 -0.00017 2.64801 R35 2.61643 0.00007 -0.00000 0.00030 0.00029 2.61672 R36 2.05086 0.00000 -0.00002 -0.00011 -0.00012 2.05073 R37 2.64876 -0.00014 0.00005 -0.00030 -0.00025 2.64851 R38 2.04982 -0.00002 -0.00000 -0.00013 -0.00013 2.04968 R39 2.64677 -0.00008 0.00004 -0.00013 -0.00008 2.64669 R40 2.61837 0.00010 -0.00001 0.00034 0.00034 2.61871 R41 2.04998 -0.00003 0.00000 -0.00017 -0.00017 2.04982 R42 2.04893 0.00001 -0.00000 -0.00002 -0.00002 2.04891 R43 2.63611 -0.00006 0.00003 -0.00022 -0.00018 2.63592 R44 2.63757 0.00004 0.00001 0.00010 0.00011 2.63768 R45 2.61976 -0.00005 -0.00001 -0.00032 -0.00033 2.61943 R46 2.04632 -0.00000 -0.00000 0.00005 0.00005 2.04636 R47 2.61942 -0.00009 -0.00001 -0.00031 -0.00032 2.61909 R48 2.62788 0.00006 -0.00000 0.00025 0.00025 2.62813 R49 2.04879 -0.00002 0.00000 -0.00008 -0.00008 2.04872 R50 2.61701 -0.00003 0.00002 0.00005 0.00006 2.61707 R51 2.04935 0.00000 -0.00000 -0.00002 -0.00002 2.04933 A1 1.56409 -0.00008 0.00002 0.00006 0.00008 1.56417 A2 1.86067 0.00020 -0.00020 -0.00118 -0.00138 1.85929 A3 1.91345 0.00017 -0.00006 0.00159 0.00153 1.91498 A4 2.10454 0.00011 0.00019 0.00098 0.00116 2.10569 A5 2.26424 -0.00028 -0.00012 -0.00242 -0.00255 2.26169 A6 1.78687 -0.00025 0.00019 -0.00245 -0.00227 1.78460 A7 1.78471 -0.00019 0.00012 -0.00205 -0.00193 1.78278 A8 1.96105 -0.00003 -0.00007 0.00040 0.00032 1.96138 A9 2.01129 0.00025 -0.00022 0.00264 0.00242 2.01371 A10 2.12136 -0.00013 0.00011 -0.00149 -0.00139 2.11997 A11 2.15051 -0.00011 0.00011 -0.00114 -0.00103 2.14948 A12 1.92845 0.00002 -0.00003 0.00027 0.00024 1.92869 A13 2.14546 0.00004 -0.00003 0.00051 0.00047 2.14594 A14 2.20923 -0.00006 0.00007 -0.00079 -0.00073 2.20850 A15 1.96547 0.00014 -0.00006 0.00146 0.00140 1.96687 A16 1.90520 -0.00009 -0.00012 -0.00202 -0.00214 1.90306 A17 1.85423 0.00000 0.00016 0.00018 0.00034 1.85457 A18 1.92713 -0.00003 0.00006 0.00071 0.00077 1.92790 A19 1.91307 -0.00007 0.00003 -0.00087 -0.00085 1.91222 A20 1.89632 0.00005 -0.00007 0.00050 0.00043 1.89675 A21 1.92043 0.00012 -0.00007 -0.00079 -0.00086 1.91957 A22 1.92586 -0.00010 -0.00015 0.00144 0.00128 1.92715 A23 1.86935 -0.00003 0.00017 -0.00041 -0.00024 1.86910 A24 1.91011 -0.00016 -0.00008 -0.00069 -0.00078 1.90933 A25 1.91234 -0.00010 0.00001 0.00027 0.00028 1.91262 A26 1.92545 0.00027 0.00014 0.00018 0.00032 1.92578 A27 1.94345 0.00019 0.00003 0.00110 0.00113 1.94457 A28 1.92881 -0.00027 -0.00022 0.00034 0.00012 1.92893 A29 1.88515 0.00004 0.00011 -0.00036 -0.00025 1.88491 A30 1.91230 0.00000 0.00001 -0.00076 -0.00075 1.91156 A31 1.90388 -0.00003 0.00000 -0.00025 -0.00025 1.90362 A32 1.88911 0.00007 0.00008 -0.00010 -0.00002 1.88909 A33 1.92131 0.00002 0.00010 0.00077 0.00087 1.92218 A34 1.92842 0.00001 -0.00010 -0.00025 -0.00035 1.92807 A35 1.93005 0.00002 0.00002 -0.00005 -0.00003 1.93003 A36 1.89798 -0.00002 -0.00003 -0.00040 -0.00043 1.89755 A37 1.89480 -0.00002 0.00005 0.00012 0.00017 1.89496 A38 1.89045 -0.00001 -0.00004 -0.00020 -0.00025 1.89021 A39 1.98169 0.00011 0.00004 -0.00003 -0.00000 1.98169 A40 2.13735 0.00021 0.00013 0.00156 0.00167 2.13902 A41 2.16385 -0.00032 -0.00013 -0.00156 -0.00170 2.16215 A42 1.92739 0.00007 -0.00002 0.00047 0.00044 1.92783 A43 2.10890 -0.00008 -0.00004 -0.00088 -0.00092 2.10798 A44 2.24657 0.00001 0.00007 0.00047 0.00054 2.24711 A45 1.99048 -0.00007 0.00005 -0.00091 -0.00086 1.98961 A46 2.08794 -0.00001 -0.00001 0.00053 0.00052 2.08846 A47 2.20465 0.00008 -0.00003 0.00037 0.00034 2.20499 A48 2.11593 0.00003 -0.00005 -0.00028 -0.00033 2.11561 A49 2.09246 0.00001 -0.00001 0.00040 0.00039 2.09286 A50 2.07479 -0.00004 0.00005 -0.00012 -0.00007 2.07472 A51 2.10865 0.00003 -0.00003 0.00011 0.00008 2.10873 A52 2.09750 -0.00003 0.00007 0.00010 0.00016 2.09767 A53 2.07686 -0.00000 -0.00003 -0.00020 -0.00024 2.07662 A54 2.09099 0.00003 -0.00006 -0.00015 -0.00021 2.09078 A55 2.10108 0.00001 -0.00006 -0.00018 -0.00025 2.10083 A56 2.09108 -0.00004 0.00012 0.00033 0.00046 2.09153 A57 2.09396 0.00002 -0.00005 -0.00006 -0.00011 2.09385 A58 2.09679 0.00005 -0.00008 -0.00016 -0.00024 2.09655 A59 2.09243 -0.00007 0.00013 0.00023 0.00035 2.09278 A60 2.09136 0.00005 -0.00009 -0.00020 -0.00029 2.09107 A61 2.09130 -0.00004 0.00012 0.00034 0.00046 2.09176 A62 2.10053 -0.00001 -0.00003 -0.00014 -0.00017 2.10035 A63 2.10810 0.00001 0.00000 0.00014 0.00015 2.10824 A64 2.08125 -0.00001 0.00008 0.00050 0.00058 2.08183 A65 2.09381 0.00001 -0.00009 -0.00064 -0.00073 2.09308 A66 2.09930 -0.00010 0.00007 -0.00054 -0.00048 2.09882 A67 2.14045 0.00008 -0.00001 0.00034 0.00033 2.14077 A68 2.04332 0.00002 -0.00005 0.00016 0.00011 2.04343 A69 2.09491 -0.00001 0.00000 -0.00032 -0.00032 2.09459 A70 2.08538 0.00002 0.00007 0.00058 0.00065 2.08603 A71 2.10289 -0.00001 -0.00006 -0.00026 -0.00032 2.10256 A72 2.07191 -0.00004 -0.00006 -0.00062 -0.00068 2.07123 A73 2.07613 -0.00002 0.00001 -0.00004 -0.00003 2.07610 A74 2.13515 0.00006 0.00005 0.00066 0.00071 2.13586 A75 2.06392 -0.00004 -0.00004 -0.00047 -0.00052 2.06340 A76 2.09796 0.00004 0.00009 0.00087 0.00095 2.09891 A77 2.12131 -0.00000 -0.00004 -0.00040 -0.00044 2.12087 A78 2.08200 0.00001 0.00001 0.00013 0.00013 2.08213 A79 2.12096 -0.00001 -0.00005 -0.00045 -0.00051 2.12045 A80 2.08023 0.00000 0.00005 0.00033 0.00038 2.08060 A81 2.08366 0.00004 -0.00004 -0.00003 -0.00007 2.08359 A82 2.05244 -0.00000 0.00000 0.00019 0.00019 2.05263 A83 2.14708 -0.00004 0.00004 -0.00016 -0.00012 2.14695 A84 3.13951 0.00006 0.00013 0.00253 0.00266 3.14217 A85 3.14473 -0.00008 -0.00016 -0.00180 -0.00196 3.14278 D1 0.00149 -0.00008 -0.00005 -0.00195 -0.00200 -0.00051 D2 3.11761 -0.00002 0.00014 -0.00331 -0.00319 3.11442 D3 0.00598 0.00007 0.00004 0.00220 0.00224 0.00822 D4 -3.11034 0.00002 -0.00007 -0.00000 -0.00007 -3.11041 D5 1.21985 0.00012 0.00134 0.01900 0.02033 1.24019 D6 -0.88965 0.00031 0.00159 0.01944 0.02103 -0.86862 D7 -2.98592 0.00005 0.00141 0.01864 0.02005 -2.96587 D8 0.00407 0.00002 -0.00002 0.00000 -0.00002 0.00405 D9 3.10290 0.00003 0.00002 0.00324 0.00328 3.10619 D10 -0.00592 -0.00001 0.00006 0.00003 0.00009 -0.00583 D11 -3.13818 -0.00002 0.00017 0.00133 0.00150 -3.13668 D12 -3.09964 -0.00003 -0.00002 -0.00372 -0.00373 -3.10337 D13 0.05129 -0.00004 0.00009 -0.00242 -0.00232 0.04897 D14 -1.58979 0.00002 0.00021 0.00499 0.00520 -1.58459 D15 2.54647 0.00002 0.00027 0.00454 0.00480 2.55128 D16 0.50462 0.00001 0.00032 0.00487 0.00519 0.50981 D17 1.49942 0.00004 0.00029 0.00909 0.00938 1.50880 D18 -0.64750 0.00005 0.00034 0.00864 0.00898 -0.63852 D19 -2.68936 0.00004 0.00039 0.00898 0.00937 -2.67999 D20 -0.00107 -0.00002 -0.00002 -0.00004 -0.00006 -0.00113 D21 3.13262 0.00000 0.00001 0.00040 0.00041 3.13302 D22 -0.00232 0.00002 0.00005 0.00007 0.00011 -0.00221 D23 -3.13586 -0.00001 0.00002 -0.00038 -0.00036 -3.13622 D24 0.00483 -0.00001 -0.00006 -0.00006 -0.00012 0.00471 D25 3.13667 0.00000 -0.00018 -0.00141 -0.00159 3.13508 D26 -0.00859 0.00007 0.00005 0.00113 0.00118 -0.00741 D27 -3.12426 -0.00000 -0.00013 0.00246 0.00232 -3.12194 D28 0.01351 -0.00002 -0.00002 0.00062 0.00060 0.01411 D29 3.13953 -0.00002 0.00003 0.00031 0.00035 3.13988 D30 0.89973 0.00006 0.00164 -0.00683 -0.00519 0.89454 D31 3.01867 -0.00009 0.00134 -0.00599 -0.00465 3.01403 D32 -1.15118 0.00009 0.00147 -0.00603 -0.00456 -1.15574 D33 3.03434 0.00002 0.00149 -0.00789 -0.00641 3.02793 D34 -1.12990 -0.00013 0.00119 -0.00705 -0.00586 -1.13577 D35 0.98343 0.00005 0.00132 -0.00709 -0.00578 0.97765 D36 -1.16036 0.00002 0.00146 -0.00739 -0.00593 -1.16629 D37 0.95859 -0.00013 0.00116 -0.00655 -0.00539 0.95320 D38 3.07192 0.00004 0.00129 -0.00658 -0.00530 3.06662 D39 -1.04549 0.00007 -0.00100 0.00286 0.00186 -1.04363 D40 1.08413 0.00001 -0.00112 0.00288 0.00177 1.08589 D41 -3.13555 -0.00003 -0.00109 0.00274 0.00166 -3.13389 D42 3.12203 0.00009 -0.00075 0.00337 0.00262 3.12465 D43 -1.03153 0.00004 -0.00087 0.00339 0.00252 -1.02901 D44 1.03198 -0.00001 -0.00084 0.00325 0.00241 1.03439 D45 1.01667 0.00013 -0.00079 0.00336 0.00256 1.01923 D46 -3.13690 0.00008 -0.00092 0.00338 0.00246 -3.13444 D47 -1.07339 0.00004 -0.00088 0.00324 0.00236 -1.07103 D48 -0.02531 0.00006 0.00083 0.01439 0.01522 -0.01010 D49 3.13337 0.00014 0.00078 0.01708 0.01785 -3.13197 D50 2.05731 0.00013 0.00084 0.01336 0.01420 2.07152 D51 -1.06719 0.00020 0.00079 0.01605 0.01684 -1.05035 D52 -2.12184 0.00004 0.00084 0.01279 0.01363 -2.10822 D53 1.03684 0.00012 0.00078 0.01548 0.01626 1.05310 D54 1.00434 -0.00012 0.00009 -0.00009 0.00001 1.00435 D55 3.10095 -0.00013 0.00006 -0.00025 -0.00019 3.10076 D56 -1.08935 -0.00012 -0.00004 -0.00070 -0.00074 -1.09010 D57 -1.13480 0.00009 0.00035 -0.00073 -0.00038 -1.13518 D58 0.96181 0.00008 0.00031 -0.00089 -0.00058 0.96123 D59 3.05469 0.00009 0.00021 -0.00134 -0.00113 3.05356 D60 3.08327 0.00002 0.00025 -0.00002 0.00023 3.08350 D61 -1.10331 0.00001 0.00021 -0.00018 0.00003 -1.10328 D62 0.98957 0.00002 0.00011 -0.00063 -0.00052 0.98905 D63 2.36924 -0.00005 0.00059 0.00175 0.00234 2.37157 D64 -0.80052 0.00002 0.00079 0.00027 0.00106 -0.79946 D65 -1.76612 0.00001 0.00048 0.00285 0.00333 -1.76280 D66 1.34731 0.00008 0.00068 0.00137 0.00205 1.34936 D67 0.30815 0.00001 0.00053 0.00205 0.00258 0.31073 D68 -2.86161 0.00009 0.00073 0.00057 0.00130 -2.86030 D69 -0.01211 -0.00005 -0.00002 -0.00207 -0.00209 -0.01420 D70 -3.13691 -0.00004 -0.00008 -0.00174 -0.00182 -3.13873 D71 3.10167 0.00001 0.00010 0.00033 0.00042 3.10209 D72 -0.02313 0.00001 0.00004 0.00066 0.00069 -0.02244 D73 2.86524 0.00002 0.00006 0.00239 0.00245 2.86769 D74 -0.27892 0.00002 0.00010 0.00265 0.00276 -0.27616 D75 -0.29400 0.00002 0.00013 0.00203 0.00216 -0.29184 D76 2.84503 0.00002 0.00017 0.00229 0.00246 2.84749 D77 3.12721 0.00000 0.00006 0.00073 0.00079 3.12800 D78 -0.03457 0.00000 0.00015 0.00101 0.00116 -0.03341 D79 -0.01184 0.00000 0.00002 0.00047 0.00048 -0.01135 D80 3.10957 0.00000 0.00011 0.00075 0.00086 3.11042 D81 -3.13040 -0.00000 -0.00007 -0.00063 -0.00070 -3.13111 D82 0.00366 0.00000 -0.00009 -0.00071 -0.00081 0.00285 D83 0.00868 -0.00000 -0.00003 -0.00038 -0.00040 0.00828 D84 -3.14044 0.00000 -0.00005 -0.00046 -0.00051 -3.14095 D85 0.00650 -0.00000 0.00001 -0.00017 -0.00016 0.00634 D86 3.13826 -0.00000 0.00004 -0.00012 -0.00008 3.13817 D87 -3.11514 -0.00000 -0.00008 -0.00045 -0.00053 -3.11567 D88 0.01662 -0.00000 -0.00005 -0.00040 -0.00046 0.01616 D89 3.14058 0.00000 -0.00003 -0.00034 -0.00037 3.14021 D90 0.00213 0.00000 -0.00003 -0.00021 -0.00025 0.00188 D91 0.00877 0.00000 -0.00005 -0.00039 -0.00044 0.00833 D92 -3.12969 0.00000 -0.00006 -0.00026 -0.00032 -3.13001 D93 3.13950 0.00000 0.00002 0.00043 0.00045 3.13995 D94 0.00099 -0.00000 0.00006 0.00037 0.00042 0.00141 D95 -0.00523 -0.00000 0.00002 0.00030 0.00033 -0.00491 D96 3.13944 -0.00000 0.00006 0.00024 0.00030 3.13974 D97 -0.00025 -0.00000 0.00001 -0.00000 0.00000 -0.00025 D98 -3.13426 -0.00000 0.00003 0.00007 0.00010 -3.13415 D99 3.13825 0.00000 -0.00003 0.00006 0.00003 3.13828 D100 0.00424 -0.00000 -0.00001 0.00014 0.00013 0.00437 D101 -3.12477 0.00001 -0.00006 0.00073 0.00067 -3.12410 D102 0.01245 0.00004 0.00012 0.00207 0.00219 0.01464 D103 0.00067 -0.00006 -0.00001 -0.00181 -0.00182 -0.00115 D104 3.13788 -0.00003 0.00017 -0.00048 -0.00030 3.13758 D105 -0.01493 0.00007 0.00014 0.00185 0.00199 -0.01295 D106 3.12386 -0.00002 0.00006 -0.00054 -0.00048 3.12338 D107 -3.13995 0.00014 0.00008 0.00447 0.00455 -3.13540 D108 -0.00116 0.00006 0.00000 0.00208 0.00208 0.00092 D109 3.14155 0.00002 -0.00001 0.00059 0.00058 -3.14106 D110 0.00018 0.00002 0.00001 0.00028 0.00029 0.00047 D111 0.00438 -0.00000 -0.00020 -0.00076 -0.00096 0.00342 D112 -3.13699 -0.00001 -0.00018 -0.00107 -0.00125 -3.13824 D113 3.14123 0.00002 0.00002 0.00078 0.00081 -3.14115 D114 -0.00074 -0.00001 0.00003 -0.00024 -0.00021 -0.00095 D115 -0.00059 0.00003 0.00000 0.00109 0.00110 0.00051 D116 3.14062 -0.00001 0.00001 0.00007 0.00008 3.14070 D117 0.00011 -0.00003 -0.00001 -0.00086 -0.00087 -0.00075 D118 -3.14019 -0.00005 -0.00003 -0.00170 -0.00173 3.14126 D119 -3.14109 0.00000 -0.00002 0.00018 0.00016 -3.14093 D120 0.00179 -0.00002 -0.00004 -0.00066 -0.00070 0.00108 D121 3.13962 -0.00010 -0.00007 -0.00310 -0.00317 3.13645 D122 0.00078 -0.00001 0.00000 -0.00075 -0.00074 0.00003 D123 -0.00323 -0.00008 -0.00005 -0.00228 -0.00232 -0.00555 D124 3.14112 0.00001 0.00003 0.00008 0.00010 3.14122 Item Value Threshold Converged? Maximum Force 0.000322 0.000002 NO RMS Force 0.000085 0.000001 NO Maximum Displacement 0.061949 0.000006 NO RMS Displacement 0.011892 0.000004 NO Predicted change in Energy=-1.640968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966707 7.952330 6.676761 2 9 0 -2.008659 10.824708 2.810222 3 9 0 2.351507 9.383840 -0.066277 4 8 0 1.083173 8.429451 4.448015 5 7 0 1.119778 11.182206 5.104161 6 7 0 2.096402 10.904196 5.990899 7 7 0 2.742074 12.561176 4.591025 8 7 0 -0.483923 7.384299 6.487973 9 7 0 3.766841 4.244208 11.990444 10 6 0 3.042873 11.756229 5.641591 11 6 0 1.522639 12.165557 4.278371 12 6 0 -0.111458 10.429254 5.105679 13 6 0 -0.058172 9.192197 4.169140 14 6 0 -1.350638 8.333463 4.368586 15 6 0 -1.357172 7.109305 3.446012 16 6 0 -1.470183 7.885497 5.798603 17 6 0 -2.186173 7.261004 8.037078 18 6 0 -0.862406 7.031396 7.764505 19 6 0 2.983004 4.720608 11.276926 20 6 0 0.126309 6.446979 8.680528 21 6 0 -0.114104 6.375834 10.059834 22 6 0 0.816705 5.808777 10.913921 23 6 0 2.018806 5.305205 10.398502 24 6 0 2.274544 5.379478 9.023488 25 6 0 1.334353 5.945805 8.177529 26 6 0 0.053586 9.652243 2.721483 27 6 0 1.165195 9.300099 1.955989 28 6 0 1.271677 9.738862 0.645441 29 6 0 0.303634 10.529503 0.046543 30 6 0 -0.809569 10.889155 0.798609 31 6 0 -0.913930 10.449354 2.107658 32 1 0 3.984811 11.801950 6.171129 33 1 0 0.901489 12.559441 3.485933 34 1 0 0.929637 8.006394 5.313931 35 1 0 -2.213942 8.962577 4.133665 36 1 0 -2.738037 7.044762 8.940469 37 1 0 -1.029696 6.783572 10.475893 38 1 0 0.624515 5.760417 11.980308 39 1 0 3.205974 4.991003 8.625828 40 1 0 1.527405 5.998006 7.111894 41 1 0 1.941861 8.685740 2.394166 42 1 0 0.422324 10.854108 -0.981024 43 1 0 -1.598631 11.506259 0.383143 44 1 0 -0.932724 11.089135 4.819879 45 1 0 -0.268171 10.101867 6.135012 46 1 0 -0.469588 6.498467 3.625551 47 1 0 -2.245695 6.498869 3.627113 48 1 0 -1.360902 7.418225 2.397838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911062 0.000000 3 F 8.706387 5.418615 0.000000 4 O 4.647201 4.240170 4.785223 0.000000 5 N 5.441004 3.895777 5.611124 2.830110 0.000000 6 N 5.900762 5.193703 6.250276 3.087310 1.348105 7 N 7.627709 5.362467 5.651413 4.454610 2.190140 8 N 2.553922 5.261852 7.415930 2.776610 4.348665 9 N 9.344842 12.686050 13.182698 9.033636 10.127371 10 C 7.187230 5.865352 6.219805 4.041348 2.077649 11 C 6.607404 4.052580 5.225030 3.765686 1.345810 12 C 4.093397 3.004144 5.823076 2.420511 1.443219 13 C 4.035469 2.883773 4.876683 1.400793 2.494387 14 C 2.843345 3.011277 5.871727 2.436998 3.841792 15 C 3.706619 3.825294 5.591421 2.949929 5.047104 16 C 1.736437 4.226031 7.158712 2.939320 4.249522 17 C 1.713951 6.328627 9.526874 4.993522 5.908226 18 C 2.541532 6.344133 8.785464 4.091325 5.313728 19 C 8.185634 11.569866 12.280586 7.999931 9.128356 20 C 3.980944 7.627784 9.491220 4.770739 6.016623 21 C 4.697644 8.714280 10.847371 6.094533 7.013014 22 C 6.071453 9.940431 11.649096 6.981896 7.919526 23 C 6.761210 10.211140 11.236439 6.785619 7.960995 24 C 6.292647 9.305967 9.933009 5.626424 7.096918 25 C 4.977707 7.986702 8.989718 4.487857 6.075486 26 C 5.258906 2.373901 3.622718 2.352909 3.025674 27 C 6.416757 3.623188 2.346041 2.641013 3.668157 28 C 7.585012 4.077492 1.341125 4.026122 4.688976 29 C 7.829224 3.615490 2.349267 4.938710 5.164457 30 C 6.915986 2.342767 3.606439 4.790698 4.727160 31 C 5.596938 1.353853 4.065021 3.680448 3.694871 32 H 7.962339 6.940633 6.886231 4.770993 3.119442 33 H 6.809537 3.454685 4.980481 4.244458 2.136139 34 H 4.128162 4.779647 5.732862 0.975890 3.188407 35 H 2.838061 2.293725 6.217741 3.354700 4.120960 36 H 2.449560 7.238779 10.606424 6.058148 6.835089 37 H 4.421698 8.720760 11.372391 6.596094 7.267993 38 H 6.769710 10.801441 12.697713 8.004345 8.770546 39 H 7.118308 9.749142 9.776493 5.812343 7.421950 40 H 4.919935 7.369204 7.979296 3.633940 5.574323 41 H 6.555344 4.511640 2.590161 2.240831 3.775213 42 H 8.862703 4.503786 2.592333 5.982486 6.133805 43 H 7.356063 2.554085 4.506687 5.760382 5.457359 44 H 4.174283 2.294837 6.129333 3.357982 2.074186 45 H 3.492291 3.821783 6.770100 2.732958 2.038673 46 H 4.202286 4.663674 5.469327 2.610788 5.162343 47 H 3.454383 4.408671 6.564941 3.934767 5.953296 48 H 4.601419 3.491958 4.870060 3.346537 5.257900 6 7 8 9 10 6 N 0.000000 7 N 2.263210 0.000000 8 N 4.392589 6.387920 0.000000 9 N 9.118133 11.179155 7.629309 0.000000 10 C 1.320524 1.357243 5.680530 9.862177 0.000000 11 C 2.202949 1.319579 5.636405 11.280970 2.082553 12 C 2.425661 3.598973 3.364702 10.034739 3.463793 13 C 3.300293 4.401066 2.970984 10.014296 4.284722 14 C 4.595939 5.888407 2.478691 10.050041 5.713038 15 C 5.727549 6.916485 3.176745 10.366851 6.765712 16 C 4.676543 6.408068 1.303510 8.889561 5.947679 17 C 5.983322 8.015904 2.304904 7.756838 7.299885 18 C 5.186406 7.324051 1.377433 6.859804 6.487065 19 C 8.183209 10.306980 6.484512 1.162095 9.014463 20 C 5.566162 7.807027 2.461351 5.390846 6.777139 21 C 6.476777 8.736366 3.729873 4.830406 7.644346 22 C 7.199796 9.448860 4.874722 3.508573 8.253815 23 C 7.126128 9.321965 5.087093 2.591452 8.080386 24 C 6.304827 8.452342 4.249386 3.509789 7.258822 25 C 5.472451 7.655575 2.868796 4.832262 6.565901 26 C 4.053339 4.380074 4.429326 11.355560 4.678634 27 C 4.440808 4.479352 5.189293 11.533468 4.810604 28 C 5.532820 5.069039 6.539211 12.850143 5.671720 29 C 6.220111 5.543104 7.211420 13.933970 6.349240 30 C 5.950191 5.458227 6.690212 13.796958 6.248808 31 C 4.934424 4.898293 5.363453 12.573103 5.463780 32 H 2.098698 2.148848 6.291710 9.541038 1.081550 33 H 3.231487 2.146855 6.141149 12.234380 3.142855 34 H 3.196386 4.955155 1.939981 8.171879 4.316757 35 H 5.079200 6.141758 3.320647 10.943571 6.141045 36 H 6.853248 8.909552 3.348291 7.710959 8.154719 37 H 6.845963 9.068552 4.069674 5.634626 8.042613 38 H 8.031061 10.263327 5.833641 3.489012 9.054145 39 H 6.568094 8.590830 4.890156 3.491836 7.395982 40 H 5.064691 7.134802 2.521214 5.647224 6.133153 41 H 4.228702 4.526095 4.933298 10.730625 4.602814 42 H 7.170268 6.272404 8.285335 14.937722 7.179145 43 H 6.742601 6.136843 7.449972 14.705615 7.018355 44 H 3.252860 3.965278 4.087759 10.970686 4.114073 45 H 2.501141 4.182544 2.748873 9.213011 3.734085 46 H 5.620465 6.928445 2.996392 9.643675 6.636705 47 H 6.621797 7.909396 3.474529 10.544164 7.724435 48 H 6.083998 6.935015 4.183235 11.330765 6.980934 11 12 13 14 15 11 C 0.000000 12 C 2.523779 0.000000 13 C 3.369237 1.552499 0.000000 14 C 4.790491 2.543858 1.564504 0.000000 15 C 5.878079 3.915144 2.559053 1.532888 0.000000 16 C 5.439393 2.965970 2.521188 1.503301 2.479904 17 C 7.206788 4.789086 4.818593 3.912304 4.667777 18 C 6.648396 4.379351 4.271124 3.669607 4.347440 19 C 10.321807 8.958159 8.931097 8.919548 9.266402 20 C 7.350568 5.356733 5.284211 4.932853 5.480835 21 C 8.344167 6.401083 6.529572 6.144236 6.769478 22 C 9.216155 7.479703 7.596381 7.342535 7.885859 23 C 9.206879 7.668630 7.630695 7.542108 7.936569 24 C 8.314587 6.822204 6.598718 6.598188 6.876765 25 C 7.343310 5.623873 5.342787 5.236233 5.566443 26 C 3.301327 2.513041 1.523102 2.534556 2.996951 27 C 3.705681 3.581254 2.531068 3.617240 3.658153 28 C 4.376072 4.720532 3.805758 4.765867 4.654956 29 C 4.697980 5.077126 4.349149 5.122428 5.100238 30 C 4.379171 4.387451 3.847694 4.423693 4.647137 31 C 3.687034 3.103626 2.561732 3.127219 3.625407 32 H 3.126825 4.449595 5.211956 6.614120 7.614720 33 H 1.081171 2.861352 3.567359 4.869296 5.899756 34 H 4.326970 2.645278 1.921572 2.490041 3.085997 35 H 4.923623 2.741604 2.168255 1.093740 2.154423 36 H 8.130871 5.749724 5.878669 4.948510 5.665687 37 H 8.595898 6.555407 6.820592 6.309070 7.045038 38 H 10.057449 8.342674 8.559061 8.274062 8.864580 39 H 8.556180 7.278144 6.940227 7.075229 7.220803 40 H 6.787308 5.132906 4.623496 4.611207 4.795254 41 H 3.979334 3.822075 2.721610 3.855254 3.804621 42 H 5.530987 6.124816 5.432956 6.173765 6.065377 43 H 5.034858 5.066949 4.696985 5.100185 5.364017 44 H 2.735092 1.091606 2.187847 2.823481 4.231632 45 H 3.303473 1.091452 2.176293 2.723830 4.167981 46 H 6.042437 4.215462 2.778657 2.166924 1.092320 47 H 6.836361 4.710526 3.511847 2.171784 1.093116 48 H 5.864160 4.237902 2.825172 2.172928 1.092756 16 17 18 19 20 16 C 0.000000 17 C 2.431749 0.000000 18 C 2.227925 1.370903 0.000000 19 C 7.736887 6.608375 5.697721 0.000000 20 C 3.594943 2.534608 1.469081 4.228752 0.000000 21 C 4.719758 3.027959 2.501650 3.716607 1.401907 22 C 5.975709 4.404822 3.772669 2.451272 2.423219 23 C 6.323766 5.204163 4.268379 1.429357 2.799397 24 C 5.541028 4.940763 3.762224 2.452348 2.423240 25 C 4.157777 3.760795 2.484924 3.718255 1.401269 26 C 3.861597 6.244204 5.756730 10.300394 6.766773 27 C 4.869496 7.236658 6.557212 10.543056 7.378279 28 C 6.124364 8.528353 7.909852 11.880235 8.758481 29 C 6.574450 8.985037 8.553557 12.924543 9.552181 30 C 5.870121 8.213036 7.962965 12.736943 9.095793 31 C 4.528339 6.851437 6.609463 11.492611 7.765547 32 H 6.725648 7.885619 6.985166 8.787387 7.061220 33 H 5.728789 7.636754 7.209492 11.246314 8.058965 34 H 2.451256 4.204688 3.188628 7.111260 3.796194 35 H 2.117852 4.258257 4.328869 9.799425 5.699033 36 H 3.490790 1.080477 2.213835 6.602350 2.937583 37 H 4.825485 2.741021 2.727825 4.582492 2.161707 38 H 6.864197 5.069595 4.647507 2.671782 3.407069 39 H 6.183667 5.880032 4.632148 2.674164 3.406933 40 H 3.777947 4.030110 2.684211 4.593257 2.150642 41 H 4.885961 7.135334 6.280231 9.783132 6.915680 42 H 7.639213 10.051906 9.630572 13.943968 10.623370 43 H 6.515645 8.772122 8.663194 13.627580 9.870073 44 H 3.392648 5.155200 5.014081 9.878488 6.129908 45 H 2.543678 3.920087 3.526493 8.122029 4.471406 46 H 2.765357 4.794758 4.191570 8.580485 5.090240 47 H 2.690637 4.475733 4.394893 9.435102 5.582661 48 H 3.434456 5.701476 5.403633 10.246213 6.528960 21 22 23 24 25 21 C 0.000000 22 C 1.384711 0.000000 23 C 2.410446 1.401530 0.000000 24 C 2.787899 2.425558 1.400566 0.000000 25 C 2.413717 2.788293 2.410719 1.385760 0.000000 26 C 8.038306 9.081333 9.038553 7.931231 6.719113 27 C 8.709778 9.620567 9.378905 8.157908 7.070181 28 C 10.092628 11.004283 10.739540 9.497454 8.433478 29 C 10.848662 11.859528 11.721697 10.535311 9.390719 30 C 10.325891 11.435670 11.460287 10.369037 9.136826 31 C 8.970529 10.103480 10.188293 9.148700 7.885433 32 H 7.833637 8.273396 7.996472 7.232503 6.733870 33 H 9.082103 10.037612 10.082458 9.170695 8.120260 34 H 5.125595 6.016823 5.859657 4.740282 3.551059 35 H 6.798532 8.068652 8.398852 7.542909 6.167994 36 H 2.930096 4.249513 5.270623 5.282616 4.286508 37 H 1.085202 2.133375 3.388941 3.872850 3.401921 38 H 2.147677 1.084646 2.157168 3.407418 3.872902 39 H 3.872603 3.407746 2.156494 1.084716 2.148391 40 H 3.395240 3.872507 3.394590 2.143591 1.084237 41 H 8.265901 9.062511 8.689265 7.415521 6.428343 42 H 11.926577 12.926740 12.760591 11.553897 10.430835 43 H 11.052756 12.214435 12.322595 11.278053 10.013665 44 H 7.095243 8.251062 8.560748 7.781843 6.547312 45 H 5.413989 6.515024 6.812898 6.091768 4.900286 46 H 6.445263 7.433072 7.313607 6.157931 4.927488 47 H 6.777810 7.934235 8.090891 7.127865 5.816262 48 H 7.832450 8.936217 8.938563 7.827656 6.545017 26 27 28 29 30 26 C 0.000000 27 C 1.394869 0.000000 28 C 2.408568 1.386141 0.000000 29 C 2.826202 2.428931 1.385965 0.000000 30 C 2.443857 2.786453 2.382902 1.390746 0.000000 31 C 1.395800 2.380452 2.723923 2.395221 1.384893 32 H 5.654717 5.654813 6.492354 7.258150 7.258323 33 H 3.123319 3.610205 4.020087 4.038252 3.597122 34 H 3.193284 3.606235 4.991316 5.873954 5.632342 35 H 2.758910 4.034199 4.991981 5.049557 4.099582 36 H 7.298487 8.312926 9.599140 10.024825 9.208054 37 H 8.338684 9.150914 10.519879 11.161591 10.514471 38 H 10.059726 10.644654 12.030214 12.855423 12.385110 39 H 8.156346 8.198770 9.485265 10.616153 10.591419 40 H 5.899262 6.133382 7.474919 8.482410 8.321200 41 H 2.146356 1.082888 2.148547 3.405082 3.869265 42 H 3.910116 3.404827 2.147222 1.084135 2.164689 43 H 3.411017 3.870364 3.381000 2.164709 1.084457 44 H 2.727771 3.975397 4.910046 4.962511 4.028123 45 H 3.458015 4.490167 5.712993 6.130195 5.421267 46 H 3.322251 3.648162 4.734260 5.445771 5.233100 47 H 4.006323 4.719503 5.635586 5.963688 5.416411 48 H 2.663899 3.180856 3.922591 4.240203 3.861199 31 32 33 34 35 31 C 0.000000 32 H 6.506842 0.000000 33 H 3.106100 4.158239 0.000000 34 H 4.432491 4.947234 4.906384 0.000000 35 H 2.829353 7.116027 4.802385 3.491332 0.000000 36 H 7.848944 8.688888 8.567952 5.246747 5.201736 37 H 9.136669 8.298217 9.270905 5.655098 6.809872 38 H 11.037307 9.029854 10.883834 7.041172 8.937587 39 H 9.447420 7.281561 9.434533 5.024237 8.082600 40 H 7.128604 6.372570 7.522751 2.761091 5.626385 41 H 3.368674 5.305645 4.156908 3.164037 4.513668 42 H 3.389596 8.046304 4.805357 6.927719 6.057048 43 H 2.135373 8.047549 4.121540 6.553919 4.573330 44 H 2.786721 5.149383 2.702878 3.635349 2.575783 45 H 4.093572 4.580332 3.798078 2.549494 3.014863 46 H 4.255695 7.378928 6.215686 2.661259 3.061501 47 H 4.437192 8.568191 6.830464 3.898810 2.515445 48 H 3.077617 7.876003 5.721404 3.754478 2.475035 36 37 38 39 40 36 H 0.000000 37 H 2.311747 0.000000 38 H 4.711361 2.458969 0.000000 39 H 6.296681 4.957515 4.302147 0.000000 40 H 4.757455 4.297949 4.957127 2.474600 0.000000 41 H 8.212694 8.818316 10.108760 7.354092 5.445424 42 H 11.087607 12.244941 13.927767 11.593804 9.502539 43 H 9.717563 11.157556 13.132072 11.553123 9.240619 44 H 6.049411 7.108992 9.060462 8.294654 6.101242 45 H 4.828739 5.516725 7.335704 6.662940 4.584764 46 H 5.804538 6.879113 8.458354 6.386312 4.048831 47 H 5.363968 6.961717 8.863368 7.548609 5.160508 48 H 6.696418 8.109714 9.925419 8.095408 5.708035 41 42 43 44 45 41 H 0.000000 42 H 4.289839 0.000000 43 H 4.953244 2.523987 0.000000 44 H 4.463589 5.961700 4.505780 0.000000 45 H 4.569856 7.188923 6.068479 1.773670 0.000000 46 H 3.480740 6.402159 6.071732 4.766041 4.395731 47 H 4.882436 6.879052 6.001333 4.921090 4.814743 48 H 3.537633 5.138277 4.563719 4.418733 4.728897 46 47 48 46 H 0.000000 47 H 1.776108 0.000000 48 H 1.774169 1.771777 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310957 0.0724919 0.0655564 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9003210111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.008624 -0.001929 0.005154 Rot= 1.000000 0.000146 -0.000164 0.000180 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2748 2731. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2793 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74128066 A.U. after 9 cycles NFock= 9 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 -0.000095594 -0.000019195 -0.000007188 2 9 -0.000316039 -0.000174203 0.000010484 3 9 -0.000315633 0.000120122 0.000165126 4 8 -0.000657906 -0.000305131 0.000605383 5 7 -0.000837114 -0.000624797 -0.000160108 6 7 0.000086162 0.000450441 -0.000470248 7 7 -0.000263177 -0.000466391 0.000275419 8 7 0.000012414 0.000008013 -0.000246547 9 7 -0.000184019 0.000066753 -0.000061019 10 6 0.000796519 0.000141754 0.000330968 11 6 -0.000003533 0.000260822 0.000009753 12 6 0.000192541 0.000251677 0.000209828 13 6 0.000251341 0.000021867 0.000039123 14 6 0.000265569 0.000018575 0.000070535 15 6 -0.000048226 -0.000000445 0.000024974 16 6 0.000135702 -0.000168884 0.000095874 17 6 -0.000046872 0.000114229 0.000100841 18 6 0.000039385 -0.000056240 -0.000203148 19 6 0.000301363 -0.000107148 0.000065473 20 6 0.000017198 0.000009261 -0.000012979 21 6 0.000113712 -0.000083712 -0.000049198 22 6 -0.000074658 0.000062576 -0.000235972 23 6 0.000027225 -0.000041209 0.000101894 24 6 -0.000244101 0.000099422 0.000039964 25 6 -0.000003005 -0.000009217 0.000049420 26 6 0.000055381 0.000112945 -0.000136478 27 6 -0.000058304 -0.000102384 -0.000081484 28 6 0.000353857 -0.000118758 -0.000302286 29 6 -0.000034447 0.000019203 0.000045874 30 6 0.000021974 -0.000032723 0.000025232 31 6 0.000199987 0.000067654 -0.000143384 32 1 0.000068725 0.000027709 0.000027183 33 1 -0.000034359 -0.000060602 -0.000085594 34 1 0.000267384 0.000253287 -0.000252279 35 1 -0.000087108 0.000214544 -0.000110049 36 1 0.000009571 0.000009215 0.000009560 37 1 -0.000035030 0.000042365 -0.000007197 38 1 0.000049074 -0.000026740 0.000032187 39 1 0.000034947 -0.000013368 0.000039750 40 1 -0.000043415 0.000043877 -0.000011536 41 1 -0.000028175 0.000081635 0.000035684 42 1 0.000040720 -0.000022550 0.000006591 43 1 -0.000030696 0.000000995 0.000027368 44 1 0.000031974 -0.000084435 0.000016382 45 1 0.000007862 0.000014715 0.000113534 46 1 0.000008972 0.000032027 -0.000000014 47 1 0.000007540 -0.000028747 0.000010506 48 1 0.000044314 0.000001194 -0.000008201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837114 RMS 0.000193822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619984 RMS 0.000127235 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= 2.43D-06 DEPred=-1.64D-05 R=-1.48D-01 Trust test=-1.48D-01 RLast= 6.06D-02 DXMaxT set to 8.18D-02 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00333 0.00649 0.00779 0.00867 Eigenvalues --- 0.01122 0.01176 0.01313 0.01527 0.01676 Eigenvalues --- 0.01700 0.01716 0.01780 0.01802 0.01988 Eigenvalues --- 0.02066 0.02080 0.02098 0.02141 0.02149 Eigenvalues --- 0.02182 0.02183 0.02184 0.02188 0.02213 Eigenvalues --- 0.02215 0.02219 0.02236 0.02243 0.02252 Eigenvalues --- 0.02264 0.02269 0.02280 0.02361 0.02478 Eigenvalues --- 0.02529 0.02559 0.02890 0.04198 0.04509 Eigenvalues --- 0.04989 0.05390 0.05446 0.05604 0.05628 Eigenvalues --- 0.05903 0.06549 0.07328 0.09595 0.12721 Eigenvalues --- 0.15693 0.15981 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16019 0.16429 0.16617 Eigenvalues --- 0.17338 0.18833 0.20633 0.22000 0.22049 Eigenvalues --- 0.22380 0.22969 0.23095 0.23516 0.23686 Eigenvalues --- 0.23867 0.24073 0.24596 0.24862 0.24982 Eigenvalues --- 0.24998 0.24999 0.25000 0.25010 0.25155 Eigenvalues --- 0.26252 0.26603 0.27649 0.29172 0.29487 Eigenvalues --- 0.30702 0.31415 0.33440 0.34413 0.34430 Eigenvalues --- 0.34487 0.34570 0.34620 0.34783 0.35328 Eigenvalues --- 0.35385 0.35419 0.35453 0.35478 0.35498 Eigenvalues --- 0.35532 0.35684 0.35826 0.35858 0.35952 Eigenvalues --- 0.37027 0.39612 0.41020 0.41741 0.42445 Eigenvalues --- 0.43026 0.43142 0.45366 0.45516 0.45671 Eigenvalues --- 0.46739 0.46771 0.47006 0.47114 0.47624 Eigenvalues --- 0.47795 0.48114 0.48190 0.49270 0.52207 Eigenvalues --- 0.52768 0.53997 0.54387 0.57127 0.59370 Eigenvalues --- 0.62865 0.64381 1.26703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.65944401D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52592 -0.35548 0.33036 0.21976 0.02103 RFO-DIIS coefs: 0.25841 Iteration 1 RMS(Cart)= 0.00855689 RMS(Int)= 0.00002196 Iteration 2 RMS(Cart)= 0.00003619 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28139 0.00006 0.00056 -0.00020 0.00036 3.28175 R2 3.23890 0.00000 -0.00002 0.00010 0.00008 3.23898 R3 2.55841 0.00021 0.00011 0.00024 0.00035 2.55876 R4 2.53436 -0.00037 -0.00039 -0.00029 -0.00068 2.53367 R5 2.64712 -0.00022 -0.00033 -0.00016 -0.00049 2.64662 R6 1.84416 -0.00038 -0.00053 -0.00019 -0.00073 1.84344 R7 2.54755 0.00028 0.00028 -0.00004 0.00024 2.54779 R8 2.54321 0.00002 0.00016 0.00014 0.00030 2.54351 R9 2.72729 -0.00030 -0.00017 -0.00055 -0.00073 2.72656 R10 2.49543 0.00008 -0.00003 0.00007 0.00004 2.49547 R11 2.56482 -0.00016 -0.00002 -0.00019 -0.00021 2.56461 R12 2.49364 0.00018 -0.00001 -0.00017 -0.00018 2.49346 R13 2.46328 -0.00028 -0.00019 -0.00019 -0.00038 2.46290 R14 2.60297 -0.00014 0.00005 -0.00030 -0.00025 2.60273 R15 2.19604 -0.00019 -0.00001 -0.00012 -0.00013 2.19592 R16 2.04383 0.00007 0.00006 0.00002 0.00007 2.04391 R17 2.04312 0.00006 0.00001 0.00011 0.00012 2.04324 R18 2.93380 0.00008 0.00040 -0.00033 0.00007 2.93387 R19 2.06284 -0.00008 -0.00011 0.00016 0.00005 2.06289 R20 2.06255 0.00010 -0.00004 0.00032 0.00028 2.06283 R21 2.95648 -0.00030 0.00034 -0.00082 -0.00048 2.95600 R22 2.87825 0.00031 0.00029 0.00039 0.00068 2.87893 R23 2.89674 -0.00002 -0.00006 0.00005 -0.00001 2.89673 R24 2.84083 -0.00026 0.00016 -0.00074 -0.00058 2.84025 R25 2.06687 0.00022 0.00008 0.00024 0.00032 2.06719 R26 2.06419 -0.00001 -0.00003 0.00001 -0.00003 2.06416 R27 2.06569 0.00001 -0.00005 0.00011 0.00005 2.06574 R28 2.06501 0.00001 0.00006 -0.00008 -0.00002 2.06499 R29 2.59063 0.00009 -0.00001 0.00015 0.00013 2.59076 R30 2.04181 0.00000 0.00003 -0.00005 -0.00002 2.04179 R31 2.77616 -0.00007 -0.00003 -0.00011 -0.00014 2.77602 R32 2.70109 0.00010 -0.00008 0.00030 0.00021 2.70131 R33 2.64922 -0.00011 0.00006 -0.00030 -0.00023 2.64899 R34 2.64801 -0.00014 0.00014 -0.00044 -0.00029 2.64772 R35 2.61672 -0.00005 -0.00011 0.00005 -0.00007 2.61666 R36 2.05073 0.00004 0.00003 0.00008 0.00011 2.05084 R37 2.64851 -0.00005 0.00015 -0.00028 -0.00014 2.64837 R38 2.04968 0.00002 0.00004 0.00001 0.00005 2.04974 R39 2.64669 -0.00007 0.00007 -0.00023 -0.00015 2.64653 R40 2.61871 -0.00004 -0.00013 0.00009 -0.00004 2.61867 R41 2.04982 0.00002 0.00006 -0.00002 0.00004 2.04986 R42 2.04891 0.00001 0.00000 0.00002 0.00002 2.04893 R43 2.63592 0.00005 0.00009 -0.00006 0.00003 2.63595 R44 2.63768 0.00004 -0.00005 0.00011 0.00006 2.63774 R45 2.61943 0.00009 0.00011 0.00003 0.00014 2.61957 R46 2.04636 -0.00005 -0.00001 -0.00007 -0.00008 2.04628 R47 2.61909 -0.00003 0.00012 -0.00014 -0.00001 2.61908 R48 2.62813 -0.00000 -0.00010 0.00008 -0.00002 2.62811 R49 2.04872 -0.00001 0.00003 -0.00005 -0.00002 2.04870 R50 2.61707 -0.00006 -0.00000 -0.00011 -0.00011 2.61696 R51 2.04933 0.00001 0.00000 0.00002 0.00003 2.04935 A1 1.56417 -0.00013 0.00008 -0.00042 -0.00034 1.56383 A2 1.85929 0.00026 0.00025 0.00188 0.00213 1.86142 A3 1.91498 -0.00041 -0.00059 -0.00025 -0.00084 1.91415 A4 2.10569 0.00029 -0.00034 0.00056 0.00022 2.10592 A5 2.26169 0.00011 0.00087 -0.00028 0.00059 2.26228 A6 1.78460 0.00059 0.00092 0.00029 0.00121 1.78582 A7 1.78278 0.00048 0.00073 0.00027 0.00100 1.78378 A8 1.96138 -0.00011 -0.00006 -0.00027 -0.00033 1.96105 A9 2.01371 -0.00062 -0.00097 -0.00031 -0.00129 2.01242 A10 2.11997 0.00034 0.00055 0.00020 0.00075 2.12072 A11 2.14948 0.00028 0.00043 0.00011 0.00054 2.15002 A12 1.92869 -0.00005 -0.00009 0.00000 -0.00009 1.92860 A13 2.14594 -0.00002 -0.00019 0.00015 -0.00004 2.14590 A14 2.20850 0.00007 0.00028 -0.00013 0.00015 2.20865 A15 1.96687 -0.00028 -0.00051 -0.00018 -0.00069 1.96618 A16 1.90306 0.00011 0.00071 -0.00025 0.00046 1.90352 A17 1.85457 0.00007 -0.00013 0.00021 0.00008 1.85464 A18 1.92790 0.00004 -0.00011 -0.00033 -0.00044 1.92746 A19 1.91222 0.00012 0.00027 0.00023 0.00049 1.91272 A20 1.89675 -0.00004 -0.00023 0.00037 0.00014 1.89689 A21 1.91957 -0.00022 0.00022 -0.00049 -0.00027 1.91930 A22 1.92715 0.00000 -0.00004 -0.00053 -0.00057 1.92658 A23 1.86910 0.00021 -0.00002 0.00082 0.00079 1.86990 A24 1.90933 0.00016 0.00040 -0.00038 0.00002 1.90935 A25 1.91262 0.00017 -0.00001 0.00035 0.00034 1.91296 A26 1.92578 -0.00033 -0.00055 0.00025 -0.00030 1.92548 A27 1.94457 0.00009 -0.00038 0.00038 0.00001 1.94458 A28 1.92893 -0.00006 0.00062 -0.00124 -0.00062 1.92831 A29 1.88491 -0.00008 -0.00020 -0.00000 -0.00020 1.88470 A30 1.91156 -0.00010 0.00034 -0.00081 -0.00047 1.91108 A31 1.90362 0.00002 -0.00019 0.00082 0.00063 1.90425 A32 1.88909 0.00014 -0.00021 0.00092 0.00071 1.88980 A33 1.92218 -0.00005 -0.00022 -0.00023 -0.00045 1.92173 A34 1.92807 0.00003 0.00005 0.00026 0.00031 1.92838 A35 1.93003 0.00000 -0.00000 0.00012 0.00012 1.93014 A36 1.89755 0.00000 0.00015 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-0.00010 -0.00008 2.07602 A74 2.13586 -0.00005 -0.00022 -0.00001 -0.00023 2.13563 A75 2.06340 0.00003 0.00016 -0.00002 0.00014 2.06354 A76 2.09891 -0.00006 -0.00027 -0.00011 -0.00039 2.09852 A77 2.12087 0.00003 0.00012 0.00014 0.00025 2.12112 A78 2.08213 0.00002 -0.00005 0.00007 0.00002 2.08215 A79 2.12045 0.00003 0.00014 0.00011 0.00025 2.12070 A80 2.08060 -0.00005 -0.00009 -0.00018 -0.00027 2.08034 A81 2.08359 0.00000 -0.00002 0.00017 0.00015 2.08374 A82 2.05263 -0.00003 -0.00005 -0.00010 -0.00015 2.05248 A83 2.14695 0.00003 0.00007 -0.00007 0.00001 2.14696 A84 3.14217 -0.00016 -0.00154 -0.00188 -0.00342 3.13875 A85 3.14278 0.00005 0.00139 -0.00145 -0.00006 3.14272 D1 -0.00051 0.00005 0.00153 -0.00169 -0.00016 -0.00067 D2 3.11442 0.00005 0.00079 0.00111 0.00190 3.11632 D3 0.00822 -0.00006 -0.00143 0.00099 -0.00044 0.00777 D4 -3.11041 -0.00002 -0.00031 0.00049 0.00017 -3.11024 D5 1.24019 -0.00016 -0.00666 -0.00012 -0.00678 1.23341 D6 -0.86862 -0.00022 -0.00727 0.00101 -0.00626 -0.87488 D7 -2.96587 0.00004 -0.00657 0.00051 -0.00606 -2.97193 D8 0.00405 -0.00001 -0.00012 0.00028 0.00017 0.00422 D9 3.10619 -0.00000 -0.00125 0.00095 -0.00030 3.10588 D10 -0.00583 0.00002 0.00002 0.00021 0.00023 -0.00560 D11 -3.13668 -0.00004 -0.00025 -0.00135 -0.00160 -3.13828 D12 -3.10337 0.00001 0.00134 -0.00056 0.00077 -3.10260 D13 0.04897 -0.00005 0.00107 -0.00213 -0.00106 0.04790 D14 -1.58459 -0.00002 -0.00160 0.00059 -0.00101 -1.58560 D15 2.55128 0.00004 -0.00163 0.00132 -0.00032 2.55096 D16 0.50981 0.00000 -0.00165 0.00090 -0.00075 0.50905 D17 1.50880 -0.00003 -0.00304 0.00142 -0.00162 1.50718 D18 -0.63852 0.00004 -0.00307 0.00214 -0.00093 -0.63944 D19 -2.67999 -0.00000 -0.00309 0.00173 -0.00136 -2.68135 D20 -0.00113 -0.00001 0.00018 -0.00070 -0.00052 -0.00165 D21 3.13302 -0.00000 -0.00014 0.00004 -0.00010 3.13293 D22 -0.00221 0.00002 -0.00017 0.00083 0.00066 -0.00155 D23 -3.13622 0.00001 0.00016 0.00007 0.00022 -3.13599 D24 0.00471 -0.00002 0.00009 -0.00059 -0.00050 0.00420 D25 3.13508 0.00005 0.00036 0.00105 0.00141 3.13649 D26 -0.00741 -0.00003 -0.00118 0.00190 0.00072 -0.00669 D27 -3.12194 -0.00003 -0.00041 -0.00097 -0.00138 -3.12331 D28 0.01411 -0.00002 0.00005 -0.00113 -0.00109 0.01302 D29 3.13988 -0.00000 0.00020 -0.00084 -0.00064 3.13924 D30 0.89454 0.00012 0.00233 0.00143 0.00376 0.89829 D31 3.01403 0.00008 0.00267 0.00023 0.00289 3.01692 D32 -1.15574 -0.00011 0.00224 0.00051 0.00275 -1.15299 D33 3.02793 0.00008 0.00281 0.00074 0.00355 3.03148 D34 -1.13577 0.00005 0.00315 -0.00047 0.00269 -1.13308 D35 0.97765 -0.00015 0.00272 -0.00018 0.00254 0.98020 D36 -1.16629 0.00013 0.00263 0.00113 0.00376 -1.16253 D37 0.95320 0.00010 0.00297 -0.00007 0.00290 0.95610 D38 3.06662 -0.00010 0.00254 0.00022 0.00276 3.06938 D39 -1.04363 -0.00010 -0.00219 0.00030 -0.00189 -1.04552 D40 1.08589 -0.00020 -0.00158 -0.00134 -0.00292 1.08297 D41 -3.13389 -0.00012 -0.00160 -0.00094 -0.00254 -3.13643 D42 3.12465 0.00007 -0.00269 0.00149 -0.00120 3.12345 D43 -1.02901 -0.00003 -0.00208 -0.00015 -0.00223 -1.03125 D44 1.03439 0.00005 -0.00210 0.00025 -0.00185 1.03254 D45 1.01923 -0.00003 -0.00259 0.00114 -0.00145 1.01778 D46 -3.13444 -0.00014 -0.00198 -0.00050 -0.00248 -3.13691 D47 -1.07103 -0.00006 -0.00200 -0.00010 -0.00209 -1.07313 D48 -0.01010 -0.00012 -0.00866 -0.00106 -0.00972 -0.01982 D49 -3.13197 -0.00021 -0.01052 -0.00028 -0.01080 3.14042 D50 2.07152 -0.00017 -0.00842 -0.00097 -0.00940 2.06212 D51 -1.05035 -0.00026 -0.01028 -0.00020 -0.01048 -1.06083 D52 -2.10822 -0.00007 -0.00828 -0.00106 -0.00934 -2.11756 D53 1.05310 -0.00016 -0.01014 -0.00028 -0.01043 1.04267 D54 1.00435 -0.00003 0.00085 -0.00238 -0.00152 1.00283 D55 3.10076 -0.00003 0.00092 -0.00250 -0.00158 3.09918 D56 -1.09010 0.00001 0.00101 -0.00202 -0.00101 -1.09111 D57 -1.13518 0.00006 0.00009 -0.00050 -0.00042 -1.13560 D58 0.96123 0.00005 0.00015 -0.00063 -0.00048 0.96075 D59 3.05356 0.00009 0.00024 -0.00015 0.00010 3.05365 D60 3.08350 -0.00006 0.00025 -0.00162 -0.00137 3.08213 D61 -1.10328 -0.00007 0.00032 -0.00175 -0.00143 -1.10471 D62 0.98905 -0.00003 0.00041 -0.00127 -0.00085 0.98820 D63 2.37157 -0.00007 -0.00087 -0.00336 -0.00423 2.36734 D64 -0.79946 -0.00006 -0.00170 -0.00025 -0.00194 -0.80140 D65 -1.76280 -0.00006 -0.00070 -0.00426 -0.00496 -1.76775 D66 1.34936 -0.00006 -0.00152 -0.00114 -0.00267 1.34669 D67 0.31073 -0.00002 -0.00086 -0.00320 -0.00406 0.30667 D68 -2.86030 -0.00001 -0.00169 -0.00008 -0.00177 -2.86207 D69 -0.01420 0.00006 0.00110 -0.00016 0.00094 -0.01326 D70 -3.13873 0.00004 0.00094 -0.00047 0.00047 -3.13826 D71 3.10209 0.00001 -0.00012 0.00039 0.00027 3.10236 D72 -0.02244 -0.00001 -0.00029 0.00008 -0.00021 -0.02265 D73 2.86769 0.00000 -0.00097 0.00124 0.00027 2.86796 D74 -0.27616 0.00000 -0.00106 0.00124 0.00018 -0.27598 D75 -0.29184 0.00003 -0.00080 0.00157 0.00078 -0.29106 D76 2.84749 0.00002 -0.00088 0.00157 0.00068 2.84817 D77 3.12800 -0.00001 -0.00023 -0.00007 -0.00031 3.12770 D78 -0.03341 -0.00001 -0.00029 -0.00036 -0.00064 -0.03405 D79 -0.01135 -0.00001 -0.00015 -0.00007 -0.00021 -0.01157 D80 3.11042 -0.00001 -0.00020 -0.00035 -0.00055 3.10987 D81 -3.13111 0.00001 0.00019 0.00011 0.00030 -3.13080 D82 0.00285 0.00001 0.00018 0.00040 0.00058 0.00343 D83 0.00828 0.00001 0.00010 0.00011 0.00021 0.00849 D84 -3.14095 0.00001 0.00010 0.00039 0.00049 -3.14046 D85 0.00634 0.00000 0.00007 -0.00005 0.00002 0.00636 D86 3.13817 -0.00000 0.00006 -0.00012 -0.00006 3.13811 D87 -3.11567 0.00001 0.00013 0.00023 0.00036 -3.11532 D88 0.01616 0.00001 0.00011 0.00016 0.00027 0.01643 D89 3.14021 0.00000 0.00008 0.00011 0.00019 3.14040 D90 0.00188 0.00000 0.00004 0.00014 0.00018 0.00206 D91 0.00833 0.00000 0.00009 0.00018 0.00027 0.00860 D92 -3.13001 0.00000 0.00005 0.00020 0.00026 -3.12975 D93 3.13995 -0.00000 -0.00012 -0.00008 -0.00019 3.13976 D94 0.00141 -0.00001 -0.00007 -0.00027 -0.00035 0.00106 D95 -0.00491 -0.00000 -0.00008 -0.00010 -0.00018 -0.00509 D96 3.13974 -0.00001 -0.00003 -0.00030 -0.00033 3.13940 D97 -0.00025 -0.00000 0.00000 -0.00002 -0.00001 -0.00026 D98 -3.13415 -0.00001 0.00001 -0.00031 -0.00029 -3.13444 D99 3.13828 0.00000 -0.00004 0.00018 0.00014 3.13842 D100 0.00437 -0.00000 -0.00003 -0.00011 -0.00014 0.00424 D101 -3.12410 -0.00002 -0.00053 0.00020 -0.00033 -3.12442 D102 0.01464 -0.00007 -0.00115 -0.00032 -0.00147 0.01317 D103 -0.00115 0.00006 0.00123 -0.00053 0.00070 -0.00045 D104 3.13758 0.00001 0.00061 -0.00105 -0.00045 3.13714 D105 -0.01295 -0.00013 -0.00095 -0.00089 -0.00184 -0.01479 D106 3.12338 0.00004 0.00053 -0.00002 0.00051 3.12389 D107 -3.13540 -0.00022 -0.00276 -0.00013 -0.00289 -3.13830 D108 0.00092 -0.00005 -0.00128 0.00073 -0.00055 0.00038 D109 -3.14106 -0.00003 -0.00043 0.00013 -0.00030 -3.14136 D110 0.00047 -0.00003 -0.00034 0.00007 -0.00028 0.00019 D111 0.00342 0.00003 0.00020 0.00066 0.00086 0.00427 D112 -3.13824 0.00003 0.00029 0.00059 0.00088 -3.13736 D113 -3.14115 -0.00002 -0.00048 0.00017 -0.00032 -3.14146 D114 -0.00095 0.00002 0.00016 -0.00003 0.00013 -0.00082 D115 0.00051 -0.00003 -0.00057 0.00023 -0.00034 0.00017 D116 3.14070 0.00001 0.00007 0.00004 0.00011 3.14081 D117 -0.00075 0.00004 0.00055 -0.00005 0.00050 -0.00025 D118 3.14126 0.00007 0.00100 0.00001 0.00101 -3.14092 D119 -3.14093 -0.00000 -0.00010 0.00015 0.00005 -3.14088 D120 0.00108 0.00003 0.00036 0.00020 0.00056 0.00164 D121 3.13645 0.00017 0.00185 0.00041 0.00225 3.13870 D122 0.00003 -0.00000 0.00039 -0.00045 -0.00006 -0.00002 D123 -0.00555 0.00013 0.00140 0.00035 0.00175 -0.00380 D124 3.14122 -0.00003 -0.00005 -0.00050 -0.00055 3.14066 Item Value Threshold Converged? Maximum Force 0.000620 0.000002 NO RMS Force 0.000127 0.000001 NO Maximum Displacement 0.043180 0.000006 NO RMS Displacement 0.008558 0.000004 NO Predicted change in Energy=-1.320058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965590 7.961692 6.681603 2 9 0 -2.020136 10.803136 2.799716 3 9 0 2.365686 9.396956 -0.054804 4 8 0 1.081207 8.431216 4.454462 5 7 0 1.117619 11.186385 5.102406 6 7 0 2.095509 10.911607 5.988949 7 7 0 2.739557 12.563962 4.584477 8 7 0 -0.484820 7.384763 6.488381 9 7 0 3.763219 4.230718 11.985501 10 6 0 3.041920 11.762789 5.637335 11 6 0 1.519964 12.167688 4.273674 12 6 0 -0.112690 10.432666 5.106936 13 6 0 -0.058745 9.194288 4.172116 14 6 0 -1.351617 8.336504 4.371023 15 6 0 -1.358284 7.112029 3.448880 16 6 0 -1.470745 7.888442 5.800722 17 6 0 -2.184583 7.269015 8.041018 18 6 0 -0.862281 7.033949 7.765650 19 6 0 2.982114 4.709316 11.270569 20 6 0 0.126161 6.446377 8.679832 21 6 0 -0.111422 6.376247 10.059554 22 6 0 0.819087 5.805830 10.911673 23 6 0 2.018242 5.297660 10.394107 24 6 0 2.271014 5.371215 9.018586 25 6 0 1.331241 5.940905 8.174459 26 6 0 0.054886 9.651944 2.723468 27 6 0 1.172465 9.307596 1.963113 28 6 0 1.280280 9.743826 0.651750 29 6 0 0.307427 10.524118 0.047118 30 6 0 -0.812120 10.875336 0.793713 31 6 0 -0.917603 10.438246 2.103519 32 1 0 3.984251 11.810412 6.166087 33 1 0 0.898803 12.558398 3.479585 34 1 0 0.930075 8.013794 5.323097 35 1 0 -2.214442 8.966492 4.135904 36 1 0 -2.735165 7.055440 8.945812 37 1 0 -1.024540 6.787796 10.477441 38 1 0 0.629295 5.758233 11.978553 39 1 0 3.200366 4.979438 8.619250 40 1 0 1.522045 5.992850 7.108397 41 1 0 1.953098 8.702116 2.406465 42 1 0 0.427437 10.846866 -0.980870 43 1 0 -1.605655 11.483409 0.373443 44 1 0 -0.935123 11.090877 4.820535 45 1 0 -0.267920 10.107038 6.137208 46 1 0 -0.470248 6.501882 3.628446 47 1 0 -2.246383 6.501087 3.630532 48 1 0 -1.362217 7.420459 2.400572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902728 0.000000 3 F 8.709861 5.418585 0.000000 4 O 4.642971 4.240580 4.787068 0.000000 5 N 5.437381 3.910852 5.599691 2.830567 0.000000 6 N 5.898855 5.207831 6.236515 3.088008 1.348233 7 N 7.624142 5.379642 5.629621 4.454954 2.190126 8 N 2.554291 5.258205 7.415361 2.772063 4.352134 9 N 9.344965 12.689465 13.176193 9.030721 10.136938 10 C 7.185334 5.881957 6.201201 4.042643 2.078780 11 C 6.603691 4.070241 5.208447 3.766486 1.345970 12 C 4.089540 3.016432 5.818814 2.420106 1.442835 13 C 4.033184 2.884255 4.877068 1.400531 2.493536 14 C 2.843268 3.000033 5.876295 2.436096 3.841076 15 C 3.708889 3.805750 5.600416 2.950012 5.046248 16 C 1.736629 4.219396 7.161076 2.935895 4.250141 17 C 1.713996 6.323630 9.527613 4.987933 5.906417 18 C 2.541609 6.340970 8.784252 4.085764 5.315600 19 C 8.186070 11.572056 12.272653 7.995330 9.136465 20 C 3.980957 7.626512 9.487637 4.765023 6.020684 21 C 4.697921 8.714688 10.842555 6.087883 7.015789 22 C 6.071656 9.941735 11.642670 6.975452 7.923830 23 C 6.761533 10.212420 11.229634 6.780604 7.968080 24 C 6.292383 9.305594 9.926831 5.622320 7.105138 25 C 4.977445 7.985041 8.985273 4.483586 6.082615 26 C 5.258048 2.374189 3.622652 2.353689 3.023781 27 C 6.418654 3.623430 2.346007 2.642573 3.658964 28 C 7.586998 4.077823 1.340763 4.027802 4.681428 29 C 7.829117 3.615549 2.348896 4.940005 5.162455 30 C 6.913321 2.342768 3.606112 4.791607 4.731329 31 C 5.593427 1.354036 4.064805 3.681079 3.700698 32 H 7.961074 6.956991 6.866150 4.772451 3.120642 33 H 6.805598 3.473236 4.963705 4.244677 2.136316 34 H 4.126071 4.780337 5.735498 0.975505 3.185783 35 H 2.838033 2.279564 6.222934 3.353998 4.118820 36 H 2.449700 7.234016 10.607190 6.052246 6.832307 37 H 4.422001 8.721331 11.367916 6.588723 7.268248 38 H 6.770236 10.803775 12.690825 7.997562 8.774092 39 H 7.118098 9.748644 9.769870 5.809566 7.431838 40 H 4.919082 7.365503 7.975658 3.630887 5.582148 41 H 6.558851 4.511709 2.590536 2.242292 3.760015 42 H 8.862864 4.503927 2.591650 5.983779 6.131710 43 H 7.351518 2.553697 4.506466 5.761061 5.465120 44 H 4.168714 2.311656 6.126470 3.357588 2.074204 45 H 3.489456 3.833232 6.766174 2.731329 2.038510 46 H 4.204706 4.646476 5.476341 2.609913 5.161245 47 H 3.458274 4.387376 6.575632 3.934096 5.952725 48 H 4.603365 3.469103 4.881872 3.348196 5.256585 6 7 8 9 10 6 N 0.000000 7 N 2.262216 0.000000 8 N 4.398427 6.391053 0.000000 9 N 9.130945 11.192229 7.629690 0.000000 10 C 1.320545 1.357134 5.685885 9.876820 0.000000 11 C 2.202536 1.319484 5.639190 11.291589 2.083235 12 C 2.425587 3.598708 3.366985 10.039994 3.464407 13 C 3.300132 4.399459 2.970018 10.014660 4.284645 14 C 4.596903 5.886821 2.477973 10.049841 5.713680 15 C 5.728650 6.914149 3.174254 10.363669 6.766144 16 C 4.679008 6.408305 1.303310 8.889591 5.949908 17 C 5.983197 8.014443 2.305054 7.756710 7.299865 18 C 5.190512 7.326264 1.377303 6.860065 6.491105 19 C 8.194509 10.317855 6.484363 1.162028 9.027092 20 C 5.572921 7.811953 2.460959 5.391177 6.784001 21 C 6.481501 8.740273 3.729586 4.829639 7.649473 22 C 7.206345 9.454838 4.874291 3.507421 8.261053 23 C 7.136370 9.331197 5.086847 2.591495 8.091519 24 C 6.317075 8.462651 4.248639 3.511409 7.271821 25 C 5.483469 7.663955 2.868041 4.833560 6.577063 26 C 4.051451 4.376146 4.427862 11.354589 4.676393 27 C 4.430826 4.464442 5.188635 11.529743 4.798202 28 C 5.523948 5.054601 6.538120 12.845748 5.660003 29 C 6.217133 5.537494 7.209235 13.931058 6.345256 30 C 5.953663 5.462211 6.687337 13.796405 6.253149 31 C 4.939583 4.903941 5.360790 12.573666 5.469926 32 H 2.099185 2.149091 6.297844 9.558566 1.081589 33 H 3.231244 2.146902 6.142782 12.243600 3.143537 34 H 3.193574 4.952153 1.937910 8.168598 4.314348 35 H 5.078673 6.138820 3.320784 10.944230 6.140270 36 H 6.851895 8.907168 3.348354 7.710237 8.153519 37 H 6.847413 9.069704 4.069431 5.633429 8.044456 38 H 8.036317 10.268569 5.833424 3.486378 9.060160 39 H 6.582538 8.603298 4.889456 3.494143 7.411530 40 H 5.077026 7.143671 2.519792 5.649258 6.145425 41 H 4.211452 4.502900 4.933650 10.725105 4.581678 42 H 7.166940 6.266370 8.282999 14.934110 7.174613 43 H 6.749777 6.146647 7.446317 14.705993 7.027558 44 H 3.253008 3.965977 4.088982 10.976017 4.115277 45 H 2.501021 4.182388 2.753389 9.218663 3.734492 46 H 5.621455 6.925724 2.993145 9.639544 6.636875 47 H 6.623204 7.907468 3.471496 10.539232 7.725213 48 H 6.084441 6.931782 4.181062 11.327639 6.980607 11 12 13 14 15 11 C 0.000000 12 C 2.523923 0.000000 13 C 3.368048 1.552539 0.000000 14 C 4.788886 2.543699 1.564249 0.000000 15 C 5.875738 3.915007 2.558843 1.532883 0.000000 16 C 5.439500 2.966265 2.520186 1.502994 2.479239 17 C 7.205106 4.786467 4.816043 3.911806 4.668527 18 C 6.650133 4.379718 4.269218 3.668732 4.345874 19 C 10.330622 8.962417 8.930276 8.918601 9.262337 20 C 7.354612 5.358463 5.282490 4.931758 5.478094 21 C 8.347373 6.401794 6.527332 6.143295 6.767352 22 C 9.221036 7.481363 7.594331 7.341414 7.882916 23 C 9.214405 7.672244 7.629597 7.541091 7.932782 24 C 8.322879 6.826517 6.597874 6.596684 6.871962 25 C 7.350141 5.627659 5.341845 5.234763 5.562029 26 C 3.298266 2.513668 1.523464 2.534378 2.995738 27 C 3.693180 3.577852 2.531484 3.621056 3.665067 28 C 4.364732 4.718426 3.806304 4.768692 4.659648 29 C 4.694182 5.078052 4.349498 5.121937 5.097934 30 C 4.383938 4.391930 3.848000 4.419714 4.637962 31 C 3.693545 3.109409 2.562062 3.122060 3.614957 32 H 3.127553 4.450271 5.212086 6.615269 7.615819 33 H 1.081236 2.861839 3.565632 4.866564 5.895619 34 H 4.324824 2.642920 1.922522 2.493332 3.092322 35 H 4.920612 2.740425 2.168002 1.093908 2.155004 36 H 8.128351 5.746304 5.875889 4.948133 5.667033 37 H 8.596771 6.554302 6.817704 6.308234 7.043946 38 H 10.061787 8.343859 8.556887 8.273209 8.862197 39 H 8.566138 7.283569 6.940011 7.073745 7.215397 40 H 6.794431 5.137137 4.622754 4.609107 4.789668 41 H 3.960337 3.815078 2.721630 3.861904 3.818411 42 H 5.527062 6.125739 5.433291 6.173306 6.063044 43 H 5.044753 5.073358 4.697119 5.093938 5.350559 44 H 2.736061 1.091634 2.187587 2.821719 4.229863 45 H 3.303872 1.091601 2.176799 2.725546 4.169662 46 H 6.039754 4.214836 2.777402 2.166581 1.092306 47 H 6.834425 4.710597 3.511752 2.172024 1.093145 48 H 5.861029 4.237819 2.825575 2.173000 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.431498 0.000000 18 C 2.227405 1.370973 0.000000 19 C 7.736538 6.608844 5.698047 0.000000 20 C 3.594292 2.534631 1.469008 4.229157 0.000000 21 C 4.719338 3.028122 2.501670 3.716878 1.401784 22 C 5.975151 4.404952 3.772629 2.451497 2.423131 23 C 6.323319 5.204518 4.268593 1.429470 2.799689 24 C 5.540022 4.940610 3.761923 2.452590 2.423040 25 C 4.156760 3.760678 2.484634 3.718614 1.401114 26 C 3.860956 6.242589 5.754885 10.298115 6.764541 27 C 4.871119 7.236471 6.555845 10.537919 7.375340 28 C 6.125561 8.528261 7.908323 11.874419 8.755298 29 C 6.573632 8.983777 8.551330 12.920206 9.549061 30 C 5.867321 8.210520 7.960319 12.735012 9.093235 31 C 4.525127 6.848587 6.606968 11.491877 7.763526 32 H 6.728471 7.886328 6.990141 8.802589 7.069416 33 H 5.728082 7.634888 7.210500 11.253786 8.062031 34 H 2.451077 4.200343 3.184133 7.106536 3.790876 35 H 2.118229 4.258196 4.328756 9.799550 5.698831 36 H 3.490593 1.080466 2.213806 6.602732 2.937497 37 H 4.825165 2.741064 2.727769 4.582838 2.161499 38 H 6.863931 5.069966 4.647665 2.671559 3.407088 39 H 6.182692 5.879982 4.631926 2.673966 3.406804 40 H 3.776252 4.029575 2.683445 4.593793 2.150252 41 H 4.889350 7.135991 6.279332 9.776178 6.912394 42 H 7.638413 10.050777 9.628257 13.938925 10.619991 43 H 6.511325 8.768580 8.659968 13.626567 9.867471 44 H 3.391644 5.151630 5.013750 9.882915 6.131222 45 H 2.546012 3.918222 3.528309 8.127085 4.474446 46 H 2.764477 4.795647 4.189660 8.575205 5.086775 47 H 2.689999 4.477267 4.393050 9.429623 5.579192 48 H 3.433920 5.702092 5.402166 10.242087 6.526347 21 22 23 24 25 21 C 0.000000 22 C 1.384676 0.000000 23 C 2.410548 1.401458 0.000000 24 C 2.787419 2.425028 1.400486 0.000000 25 C 2.413375 2.787990 2.410927 1.385738 0.000000 26 C 8.035920 9.078728 9.036219 7.928706 6.716710 27 C 8.705948 9.615819 9.374251 8.153626 7.066869 28 C 10.088815 10.999387 10.734360 9.492377 8.429469 29 C 10.845697 11.855909 11.717633 10.530685 9.386571 30 C 10.324175 11.433890 11.458140 10.365790 9.133347 31 C 8.969295 10.102422 10.187181 9.146597 7.882873 32 H 7.839884 8.282141 8.009824 7.248116 6.747083 33 H 9.084907 10.041885 10.088710 9.177096 8.125273 34 H 5.118623 6.009959 5.854624 4.736874 3.547967 35 H 6.798654 8.068651 8.398872 7.542276 6.167331 36 H 2.930145 4.249569 5.270884 5.282399 4.286353 37 H 1.085258 2.133488 3.389095 3.872419 3.401565 38 H 2.147826 1.084674 2.156796 3.406820 3.872625 39 H 3.872143 3.407142 2.156108 1.084737 2.148461 40 H 3.394781 3.872213 3.394906 2.143876 1.084248 41 H 8.260853 9.056104 8.683144 7.410541 6.425010 42 H 11.923413 12.922771 12.755957 11.548621 10.426186 43 H 11.051543 12.213459 12.321113 11.275016 10.010023 44 H 7.096024 8.252935 8.564370 7.785723 6.550376 45 H 5.415542 6.517475 6.817465 6.097257 4.905545 46 H 6.442336 7.429150 7.308687 6.151954 4.922022 47 H 6.775395 7.930669 8.085865 7.121420 5.810376 48 H 7.830382 8.933306 8.934785 7.822907 6.540762 26 27 28 29 30 26 C 0.000000 27 C 1.394883 0.000000 28 C 2.408743 1.386215 0.000000 29 C 2.826183 2.428838 1.385957 0.000000 30 C 2.443837 2.786375 2.382983 1.390735 0.000000 31 C 1.395831 2.380435 2.724068 2.395174 1.384835 32 H 5.652479 5.642271 6.479980 7.253645 7.262365 33 H 3.119517 3.597540 4.007991 4.033591 3.601925 34 H 3.194928 3.608625 4.993710 5.875829 5.633737 35 H 2.759470 4.038380 4.995664 5.050168 4.096393 36 H 7.296834 8.312633 9.599098 10.023764 9.205783 37 H 8.336222 9.147131 10.516392 11.159116 10.513215 38 H 10.057213 10.639645 12.025189 12.852096 12.383984 39 H 8.153931 8.194479 9.479829 10.611032 10.587761 40 H 5.896536 6.130555 7.471048 8.477579 8.316384 41 H 2.146129 1.082845 2.148689 3.405061 3.869145 42 H 3.910083 3.404622 2.146972 1.084125 2.164822 43 H 3.410906 3.870293 3.381157 2.164858 1.084471 44 H 2.729164 3.973271 4.909310 4.964942 4.034461 45 H 3.459037 4.487415 5.711313 6.131409 5.425807 46 H 3.319284 3.652926 4.736588 5.441422 5.222996 47 H 4.005809 4.727082 5.641440 5.962179 5.407283 48 H 2.663075 3.190183 3.929275 4.237824 3.849776 31 32 33 34 35 31 C 0.000000 32 H 6.512717 0.000000 33 H 3.112545 4.158938 0.000000 34 H 4.433685 4.944991 4.904380 0.000000 35 H 2.824613 7.115709 4.798420 3.493573 0.000000 36 H 7.846265 8.688336 8.565507 5.241802 5.201778 37 H 9.135632 8.300748 9.271951 5.647198 6.810115 38 H 11.036834 9.037110 10.887944 7.033712 8.937947 39 H 9.445157 7.300321 9.442138 5.022564 8.081901 40 H 7.124762 6.387053 7.527492 2.760786 5.624909 41 H 3.368508 5.284113 4.139328 3.166561 4.519872 42 H 3.389625 8.041041 4.800749 6.929570 6.057781 43 H 2.135169 8.056594 4.132316 6.554940 4.567451 44 H 2.794353 5.150581 2.704634 3.633177 2.572623 45 H 4.099077 4.580751 3.799127 2.545514 3.015794 46 H 4.245055 7.379883 6.211107 2.668075 3.061704 47 H 4.427035 8.569642 6.826858 3.904221 2.516872 48 H 3.064793 7.876262 5.716196 3.761356 2.475456 36 37 38 39 40 36 H 0.000000 37 H 2.311657 0.000000 38 H 4.711672 2.459371 0.000000 39 H 6.296582 4.957101 4.301377 0.000000 40 H 4.756998 4.297381 4.956860 2.475164 0.000000 41 H 8.213064 8.813149 10.101671 7.349333 5.443721 42 H 11.086748 12.242433 13.924136 11.587844 9.497151 43 H 9.714331 11.156938 13.132068 11.549580 9.235170 44 H 6.045066 7.108100 9.062103 8.299530 6.104251 45 H 4.825744 5.516109 7.337465 6.669469 4.590613 46 H 5.806088 6.877334 8.454957 6.379605 4.042079 47 H 5.366416 6.960982 8.860632 7.541206 5.153145 48 H 6.697641 8.108643 9.923045 8.089975 5.702688 41 42 43 44 45 41 H 0.000000 42 H 4.289712 0.000000 43 H 4.953129 2.524443 0.000000 44 H 4.458221 5.964261 4.514457 0.000000 45 H 4.563461 7.190125 6.074943 1.773902 0.000000 46 H 3.493833 6.397696 6.058037 4.764039 4.396815 47 H 4.896785 6.877509 5.986877 4.919520 4.816702 48 H 3.554432 5.135881 4.547096 4.417080 4.730501 46 47 48 46 H 0.000000 47 H 1.776137 0.000000 48 H 1.773998 1.771947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310425 0.0725083 0.0655607 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.1493543037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.002723 0.002024 -0.003378 Rot= 1.000000 -0.000101 0.000081 -0.000034 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3107. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3254 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3107. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2209 1158. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129318 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 0.000049714 -0.000066003 -0.000008552 2 9 -0.000023407 0.000032655 0.000048361 3 9 -0.000090333 0.000033196 0.000052031 4 8 -0.000109969 0.000040530 -0.000052958 5 7 -0.000141664 -0.000203941 -0.000038056 6 7 -0.000017563 0.000141884 -0.000087679 7 7 -0.000120071 -0.000082954 0.000096214 8 7 -0.000026021 -0.000099597 0.000001818 9 7 -0.000001578 -0.000022996 -0.000071067 10 6 0.000221226 -0.000015062 0.000039773 11 6 0.000000934 0.000111533 -0.000026649 12 6 0.000054155 0.000118093 0.000016982 13 6 0.000133041 -0.000134322 0.000101915 14 6 0.000048298 -0.000000410 0.000030764 15 6 -0.000013161 0.000009757 -0.000007558 16 6 -0.000040548 0.000078272 -0.000016288 17 6 0.000009927 0.000032861 0.000088590 18 6 -0.000036111 0.000007172 -0.000003555 19 6 -0.000036826 0.000060373 0.000122522 20 6 -0.000023963 0.000012072 -0.000004336 21 6 0.000029923 -0.000034319 0.000046271 22 6 -0.000075737 0.000039038 -0.000026662 23 6 0.000088054 -0.000061241 -0.000053166 24 6 -0.000068118 0.000036683 -0.000028506 25 6 0.000065758 -0.000018448 -0.000005083 26 6 0.000039773 0.000012117 -0.000006832 27 6 -0.000006468 0.000003648 0.000015550 28 6 0.000122330 -0.000043267 -0.000109066 29 6 -0.000023071 0.000019910 0.000024194 30 6 0.000008481 -0.000005151 0.000009586 31 6 0.000043688 -0.000014635 -0.000042366 32 1 0.000011892 0.000003118 0.000011835 33 1 -0.000011407 -0.000030896 -0.000022526 34 1 -0.000039498 0.000055715 -0.000102873 35 1 0.000000981 -0.000016113 -0.000023114 36 1 -0.000003624 -0.000000137 0.000008811 37 1 -0.000002983 -0.000000002 0.000007519 38 1 -0.000001184 -0.000004329 0.000013340 39 1 0.000016002 -0.000006544 -0.000006179 40 1 -0.000001591 -0.000000794 -0.000004022 41 1 -0.000009029 0.000003191 0.000021362 42 1 0.000012193 -0.000004793 -0.000002603 43 1 -0.000009207 -0.000001085 0.000009100 44 1 -0.000027798 -0.000005198 -0.000020305 45 1 -0.000031542 0.000009022 0.000011836 46 1 0.000014660 0.000015455 0.000011234 47 1 0.000013888 0.000003374 0.000000893 48 1 0.000007555 -0.000007430 -0.000020502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221226 RMS 0.000055592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205602 RMS 0.000034879 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.25D-05 DEPred=-1.32D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 1.3751D-01 9.6150D-02 Trust test= 9.49D-01 RLast= 3.21D-02 DXMaxT set to 9.62D-02 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00245 0.00331 0.00618 0.00772 0.00883 Eigenvalues --- 0.01116 0.01171 0.01312 0.01527 0.01664 Eigenvalues --- 0.01709 0.01762 0.01801 0.01851 0.02000 Eigenvalues --- 0.02053 0.02080 0.02102 0.02141 0.02149 Eigenvalues --- 0.02182 0.02183 0.02185 0.02192 0.02213 Eigenvalues --- 0.02217 0.02219 0.02236 0.02243 0.02252 Eigenvalues --- 0.02264 0.02269 0.02298 0.02372 0.02487 Eigenvalues --- 0.02509 0.02552 0.03157 0.04187 0.04505 Eigenvalues --- 0.04961 0.05407 0.05445 0.05583 0.05630 Eigenvalues --- 0.05902 0.06787 0.07375 0.09589 0.12732 Eigenvalues --- 0.15630 0.15885 0.15981 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16032 0.16105 0.16947 Eigenvalues --- 0.18568 0.18777 0.20529 0.21983 0.22045 Eigenvalues --- 0.22373 0.22872 0.23208 0.23526 0.23714 Eigenvalues --- 0.23813 0.24002 0.24575 0.24917 0.24955 Eigenvalues --- 0.24991 0.24999 0.25000 0.25113 0.25177 Eigenvalues --- 0.26189 0.27233 0.27708 0.29173 0.29514 Eigenvalues --- 0.30694 0.31370 0.33450 0.34379 0.34447 Eigenvalues --- 0.34506 0.34573 0.34609 0.34778 0.35329 Eigenvalues --- 0.35419 0.35423 0.35453 0.35483 0.35500 Eigenvalues --- 0.35602 0.35739 0.35827 0.35858 0.35962 Eigenvalues --- 0.37292 0.38953 0.41028 0.41724 0.42443 Eigenvalues --- 0.43037 0.43198 0.44971 0.45504 0.46192 Eigenvalues --- 0.46734 0.46769 0.47007 0.47056 0.47641 Eigenvalues --- 0.47760 0.48117 0.48305 0.49690 0.52076 Eigenvalues --- 0.52432 0.53890 0.54390 0.56872 0.59403 Eigenvalues --- 0.62990 0.64342 1.26558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.39424819D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65925 0.02631 3.00000 -0.87908 -0.58241 RFO-DIIS coefs: -0.39649 -0.82759 Iteration 1 RMS(Cart)= 0.00225539 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28175 0.00000 0.00036 -0.00051 -0.00015 3.28160 R2 3.23898 0.00001 -0.00003 0.00015 0.00011 3.23909 R3 2.55876 0.00005 -0.00001 0.00011 0.00010 2.55886 R4 2.53367 -0.00011 -0.00014 -0.00007 -0.00021 2.53346 R5 2.64662 -0.00021 -0.00015 -0.00034 -0.00049 2.64613 R6 1.84344 -0.00011 -0.00024 0.00022 -0.00002 1.84342 R7 2.54779 0.00004 0.00015 -0.00022 -0.00007 2.54772 R8 2.54351 0.00002 0.00004 0.00000 0.00005 2.54356 R9 2.72656 -0.00009 0.00003 -0.00040 -0.00037 2.72619 R10 2.49547 0.00002 -0.00004 0.00005 0.00002 2.49549 R11 2.56461 -0.00002 0.00005 -0.00008 -0.00003 2.56458 R12 2.49346 0.00001 0.00003 -0.00016 -0.00014 2.49333 R13 2.46290 0.00003 -0.00006 0.00011 0.00005 2.46295 R14 2.60273 0.00004 0.00010 -0.00008 0.00001 2.60274 R15 2.19592 -0.00004 0.00003 -0.00007 -0.00004 2.19587 R16 2.04391 0.00002 0.00002 -0.00002 0.00001 2.04391 R17 2.04324 0.00001 -0.00002 0.00007 0.00005 2.04329 R18 2.93387 0.00002 0.00023 -0.00036 -0.00012 2.93375 R19 2.06289 0.00002 -0.00008 0.00014 0.00006 2.06295 R20 2.06283 0.00001 -0.00009 0.00018 0.00009 2.06292 R21 2.95600 0.00002 0.00026 -0.00087 -0.00060 2.95540 R22 2.87893 -0.00000 0.00004 -0.00029 -0.00025 2.87868 R23 2.89673 -0.00001 -0.00005 -0.00002 -0.00007 2.89666 R24 2.84025 0.00008 0.00020 -0.00021 -0.00001 2.84024 R25 2.06719 -0.00000 -0.00004 0.00013 0.00008 2.06727 R26 2.06416 0.00000 -0.00001 0.00003 0.00001 2.06417 R27 2.06574 -0.00001 -0.00006 0.00006 0.00000 2.06575 R28 2.06499 0.00002 0.00005 -0.00001 0.00004 2.06503 R29 2.59076 -0.00002 -0.00004 0.00001 -0.00003 2.59073 R30 2.04179 0.00001 0.00003 -0.00003 -0.00000 2.04178 R31 2.77602 -0.00001 0.00001 -0.00004 -0.00004 2.77599 R32 2.70131 -0.00001 -0.00012 0.00016 0.00004 2.70135 R33 2.64899 0.00002 0.00011 -0.00015 -0.00004 2.64895 R34 2.64772 0.00003 0.00019 -0.00023 -0.00004 2.64768 R35 2.61666 -0.00006 -0.00007 0.00000 -0.00007 2.61659 R36 2.05084 0.00001 -0.00001 0.00003 0.00002 2.05086 R37 2.64837 0.00004 0.00015 -0.00016 -0.00001 2.64836 R38 2.04974 0.00001 0.00002 0.00000 0.00002 2.04976 R39 2.64653 0.00002 0.00010 -0.00013 -0.00003 2.64650 R40 2.61867 -0.00004 -0.00009 0.00006 -0.00004 2.61863 R41 2.04986 0.00002 0.00004 -0.00001 0.00002 2.04988 R42 2.04893 0.00000 -0.00000 0.00002 0.00002 2.04895 R43 2.63595 -0.00001 0.00006 -0.00012 -0.00006 2.63589 R44 2.63774 -0.00003 -0.00006 -0.00003 -0.00009 2.63765 R45 2.61957 0.00004 0.00005 -0.00000 0.00005 2.61962 R46 2.04628 0.00000 0.00001 -0.00001 0.00001 2.04629 R47 2.61908 0.00002 0.00010 -0.00008 0.00002 2.61910 R48 2.62811 0.00001 -0.00007 0.00011 0.00004 2.62815 R49 2.04870 0.00000 0.00003 -0.00004 -0.00001 2.04869 R50 2.61696 -0.00002 0.00003 -0.00008 -0.00005 2.61691 R51 2.04935 0.00000 -0.00000 0.00001 0.00001 2.04936 A1 1.56383 0.00007 0.00012 0.00001 0.00012 1.56395 A2 1.86142 -0.00010 -0.00040 -0.00079 -0.00119 1.86024 A3 1.91415 -0.00007 -0.00021 0.00020 -0.00001 1.91413 A4 2.10592 0.00009 -0.00034 0.00059 0.00024 2.10616 A5 2.26228 -0.00002 0.00053 -0.00072 -0.00019 2.26209 A6 1.78582 0.00013 0.00037 -0.00027 0.00010 1.78591 A7 1.78378 0.00012 0.00031 -0.00013 0.00018 1.78395 A8 1.96105 0.00003 -0.00000 0.00012 0.00012 1.96117 A9 2.01242 -0.00015 -0.00041 0.00023 -0.00018 2.01224 A10 2.12072 0.00007 0.00022 -0.00014 0.00008 2.12079 A11 2.15002 0.00007 0.00019 -0.00009 0.00010 2.15012 A12 1.92860 -0.00003 -0.00005 -0.00003 -0.00008 1.92852 A13 2.14590 -0.00001 -0.00014 0.00010 -0.00005 2.14585 A14 2.20865 0.00004 0.00021 -0.00007 0.00013 2.20878 A15 1.96618 -0.00005 -0.00022 0.00009 -0.00012 1.96606 A16 1.90352 0.00002 0.00045 -0.00055 -0.00010 1.90342 A17 1.85464 0.00003 -0.00007 0.00033 0.00026 1.85490 A18 1.92746 -0.00001 -0.00003 -0.00020 -0.00024 1.92723 A19 1.91272 0.00002 0.00009 0.00007 0.00016 1.91287 A20 1.89689 -0.00001 -0.00022 0.00029 0.00007 1.89697 A21 1.91930 0.00008 0.00033 0.00022 0.00055 1.91985 A22 1.92658 -0.00003 -0.00018 -0.00041 -0.00060 1.92598 A23 1.86990 -0.00003 -0.00016 0.00021 0.00005 1.86995 A24 1.90935 -0.00001 0.00019 -0.00033 -0.00014 1.90921 A25 1.91296 -0.00006 -0.00017 0.00020 0.00003 1.91299 A26 1.92548 0.00006 -0.00001 0.00013 0.00012 1.92560 A27 1.94458 -0.00005 -0.00032 -0.00006 -0.00039 1.94419 A28 1.92831 0.00007 0.00019 -0.00108 -0.00089 1.92741 A29 1.88470 -0.00001 0.00014 0.00011 0.00025 1.88496 A30 1.91108 -0.00001 0.00043 -0.00030 0.00012 1.91120 A31 1.90425 0.00002 -0.00017 0.00051 0.00034 1.90459 A32 1.88980 -0.00002 -0.00027 0.00088 0.00061 1.89041 A33 1.92173 -0.00004 -0.00007 -0.00027 -0.00034 1.92139 A34 1.92838 0.00000 -0.00004 0.00023 0.00018 1.92856 A35 1.93014 0.00002 -0.00002 0.00007 0.00005 1.93019 A36 1.89757 0.00001 0.00011 -0.00005 0.00006 1.89763 A37 1.89473 0.00000 0.00006 -0.00013 -0.00007 1.89466 A38 1.89045 -0.00000 -0.00003 0.00014 0.00011 1.89056 A39 1.98212 -0.00008 -0.00015 0.00003 -0.00013 1.98199 A40 2.13904 0.00003 -0.00048 0.00101 0.00051 2.13955 A41 2.16174 0.00005 0.00066 -0.00102 -0.00038 2.16136 A42 1.92781 -0.00006 -0.00015 0.00006 -0.00009 1.92772 A43 2.10814 0.00003 0.00021 -0.00017 0.00004 2.10819 A44 2.24694 0.00003 -0.00008 0.00010 0.00002 2.24697 A45 1.98988 0.00003 0.00019 -0.00021 -0.00001 1.98986 A46 2.08816 -0.00002 -0.00006 0.00004 -0.00002 2.08814 A47 2.20503 -0.00001 -0.00014 0.00017 0.00004 2.20507 A48 2.11588 0.00001 -0.00002 0.00004 0.00002 2.11590 A49 2.09273 -0.00001 -0.00008 0.00009 0.00001 2.09274 A50 2.07458 0.00001 0.00010 -0.00012 -0.00003 2.07455 A51 2.10880 -0.00000 -0.00006 0.00009 0.00003 2.10883 A52 2.09743 0.00001 0.00007 -0.00010 -0.00004 2.09740 A53 2.07678 -0.00001 0.00000 0.00001 0.00001 2.07679 A54 2.09106 0.00000 -0.00006 0.00012 0.00006 2.09111 A55 2.10109 0.00000 -0.00005 0.00011 0.00006 2.10116 A56 2.09100 -0.00000 0.00011 -0.00023 -0.00012 2.09087 A57 2.09411 -0.00003 -0.00008 0.00006 -0.00002 2.09410 A58 2.09685 0.00003 -0.00007 0.00022 0.00015 2.09700 A59 2.09222 -0.00001 0.00015 -0.00028 -0.00013 2.09209 A60 2.09149 0.00001 -0.00010 0.00021 0.00011 2.09160 A61 2.09122 -0.00001 0.00011 -0.00023 -0.00012 2.09110 A62 2.10047 -0.00000 -0.00000 0.00001 0.00001 2.10048 A63 2.10817 -0.00001 -0.00002 -0.00002 -0.00004 2.10814 A64 2.08141 0.00000 0.00001 -0.00002 -0.00001 2.08140 A65 2.09357 0.00001 0.00001 0.00004 0.00005 2.09362 A66 2.09894 0.00002 0.00016 -0.00003 0.00012 2.09906 A67 2.14075 -0.00004 -0.00010 -0.00016 -0.00027 2.14048 A68 2.04335 0.00001 -0.00003 0.00018 0.00015 2.04351 A69 2.09474 -0.00000 0.00005 -0.00011 -0.00007 2.09467 A70 2.08569 -0.00002 -0.00005 -0.00007 -0.00012 2.08557 A71 2.10275 0.00002 0.00001 0.00018 0.00019 2.10294 A72 2.07153 0.00002 0.00008 -0.00000 0.00008 2.07161 A73 2.07602 0.00000 0.00004 -0.00005 -0.00001 2.07601 A74 2.13563 -0.00003 -0.00012 0.00005 -0.00007 2.13556 A75 2.06354 0.00001 0.00009 -0.00002 0.00007 2.06361 A76 2.09852 -0.00002 -0.00012 0.00001 -0.00011 2.09841 A77 2.12112 0.00001 0.00003 0.00001 0.00004 2.12116 A78 2.08215 -0.00000 -0.00005 0.00001 -0.00003 2.08212 A79 2.12070 0.00001 0.00005 0.00005 0.00009 2.12079 A80 2.08034 -0.00001 0.00000 -0.00006 -0.00006 2.08028 A81 2.08374 -0.00002 -0.00005 -0.00006 -0.00012 2.08362 A82 2.05248 0.00002 0.00000 0.00018 0.00018 2.05266 A83 2.14696 0.00001 0.00005 -0.00011 -0.00006 2.14690 A84 3.13875 0.00013 0.00026 0.00441 0.00467 3.14342 A85 3.14272 0.00005 0.00068 0.00200 0.00268 3.14540 D1 -0.00067 0.00004 0.00074 0.00064 0.00139 0.00071 D2 3.11632 0.00003 0.00038 0.00123 0.00160 3.11793 D3 0.00777 -0.00003 -0.00059 -0.00073 -0.00133 0.00644 D4 -3.11024 -0.00001 -0.00011 -0.00029 -0.00040 -3.11064 D5 1.23341 0.00004 -0.00322 0.00463 0.00140 1.23481 D6 -0.87488 0.00001 -0.00355 0.00516 0.00160 -0.87328 D7 -2.97193 -0.00002 -0.00334 0.00511 0.00177 -2.97015 D8 0.00422 -0.00002 -0.00008 -0.00059 -0.00067 0.00355 D9 3.10588 -0.00001 -0.00092 0.00103 0.00013 3.10601 D10 -0.00560 0.00000 -0.00007 0.00029 0.00022 -0.00538 D11 -3.13828 -0.00001 0.00020 -0.00040 -0.00020 -3.13848 D12 -3.10260 -0.00001 0.00087 -0.00157 -0.00069 -3.10329 D13 0.04790 -0.00002 0.00114 -0.00225 -0.00111 0.04679 D14 -1.58560 -0.00002 -0.00112 0.00096 -0.00016 -1.58576 D15 2.55096 0.00001 -0.00125 0.00155 0.00030 2.55126 D16 0.50905 0.00000 -0.00119 0.00131 0.00013 0.50918 D17 1.50718 -0.00001 -0.00216 0.00298 0.00083 1.50800 D18 -0.63944 0.00003 -0.00229 0.00358 0.00129 -0.63816 D19 -2.68135 0.00002 -0.00222 0.00334 0.00112 -2.68024 D20 -0.00165 0.00003 0.00021 0.00073 0.00094 -0.00071 D21 3.13293 -0.00000 -0.00009 0.00011 0.00002 3.13295 D22 -0.00155 -0.00003 -0.00025 -0.00056 -0.00082 -0.00237 D23 -3.13599 0.00000 0.00005 0.00007 0.00011 -3.13588 D24 0.00420 0.00001 0.00019 0.00014 0.00033 0.00453 D25 3.13649 0.00002 -0.00009 0.00086 0.00077 3.13726 D26 -0.00669 -0.00003 -0.00068 -0.00036 -0.00104 -0.00772 D27 -3.12331 -0.00002 -0.00027 -0.00099 -0.00127 -3.12458 D28 0.01302 0.00001 0.00021 -0.00023 -0.00002 0.01300 D29 3.13924 0.00001 0.00016 -0.00002 0.00014 3.13938 D30 0.89829 0.00001 0.00091 0.00038 0.00129 0.89959 D31 3.01692 0.00002 0.00101 -0.00019 0.00082 3.01774 D32 -1.15299 0.00004 0.00101 -0.00012 0.00089 -1.15210 D33 3.03148 -0.00001 0.00131 -0.00041 0.00090 3.03238 D34 -1.13308 -0.00000 0.00141 -0.00099 0.00042 -1.13266 D35 0.98020 0.00002 0.00141 -0.00091 0.00050 0.98069 D36 -1.16253 -0.00002 0.00108 -0.00013 0.00094 -1.16158 D37 0.95610 -0.00001 0.00117 -0.00071 0.00047 0.95656 D38 3.06938 0.00002 0.00117 -0.00063 0.00054 3.06992 D39 -1.04552 0.00004 0.00049 0.00086 0.00134 -1.04418 D40 1.08297 0.00004 0.00093 -0.00033 0.00061 1.08358 D41 -3.13643 0.00005 0.00079 0.00019 0.00098 -3.13544 D42 3.12345 -0.00003 0.00008 0.00105 0.00112 3.12457 D43 -1.03125 -0.00003 0.00052 -0.00013 0.00039 -1.03085 D44 1.03254 -0.00002 0.00038 0.00039 0.00077 1.03331 D45 1.01778 0.00001 0.00017 0.00094 0.00111 1.01889 D46 -3.13691 0.00002 0.00062 -0.00025 0.00037 -3.13654 D47 -1.07313 0.00003 0.00048 0.00027 0.00075 -1.07238 D48 -0.01982 -0.00000 -0.00175 0.00126 -0.00050 -0.02031 D49 3.14042 0.00001 -0.00238 0.00197 -0.00041 3.14001 D50 2.06212 0.00004 -0.00155 0.00175 0.00021 2.06233 D51 -1.06083 0.00004 -0.00217 0.00247 0.00029 -1.06054 D52 -2.11756 0.00002 -0.00143 0.00155 0.00013 -2.11744 D53 1.04267 0.00003 -0.00206 0.00227 0.00021 1.04288 D54 1.00283 0.00003 0.00064 -0.00173 -0.00108 1.00174 D55 3.09918 0.00002 0.00071 -0.00182 -0.00111 3.09807 D56 -1.09111 0.00003 0.00063 -0.00145 -0.00082 -1.09192 D57 -1.13560 -0.00002 0.00033 -0.00011 0.00022 -1.13538 D58 0.96075 -0.00003 0.00040 -0.00020 0.00020 0.96095 D59 3.05365 -0.00002 0.00032 0.00017 0.00049 3.05414 D60 3.08213 -0.00001 0.00051 -0.00130 -0.00079 3.08134 D61 -1.10471 -0.00001 0.00058 -0.00139 -0.00081 -1.10552 D62 0.98820 0.00000 0.00050 -0.00102 -0.00052 0.98768 D63 2.36734 0.00000 0.00101 -0.00115 -0.00014 2.36720 D64 -0.80140 -0.00001 0.00058 -0.00048 0.00010 -0.80130 D65 -1.76775 -0.00002 0.00101 -0.00215 -0.00114 -1.76890 D66 1.34669 -0.00004 0.00059 -0.00149 -0.00090 1.34579 D67 0.30667 -0.00001 0.00089 -0.00120 -0.00030 0.30637 D68 -2.86207 -0.00003 0.00047 -0.00053 -0.00006 -2.86213 D69 -0.01326 0.00002 0.00036 0.00070 0.00106 -0.01220 D70 -3.13826 0.00003 0.00040 0.00048 0.00089 -3.13738 D71 3.10236 -0.00000 -0.00018 0.00021 0.00004 3.10240 D72 -0.02265 -0.00000 -0.00013 -0.00001 -0.00014 -0.02279 D73 2.86796 0.00001 -0.00084 0.00144 0.00061 2.86857 D74 -0.27598 0.00001 -0.00088 0.00136 0.00049 -0.27550 D75 -0.29106 0.00001 -0.00088 0.00167 0.00079 -0.29027 D76 2.84817 0.00001 -0.00092 0.00160 0.00067 2.84885 D77 3.12770 -0.00000 -0.00011 -0.00003 -0.00014 3.12756 D78 -0.03405 -0.00000 -0.00006 -0.00013 -0.00019 -0.03424 D79 -0.01157 -0.00000 -0.00006 0.00004 -0.00002 -0.01159 D80 3.10987 0.00000 -0.00002 -0.00005 -0.00007 3.10980 D81 -3.13080 0.00000 0.00008 0.00007 0.00014 -3.13066 D82 0.00343 0.00000 -0.00000 0.00006 0.00006 0.00349 D83 0.00849 -0.00000 0.00004 -0.00001 0.00003 0.00852 D84 -3.14046 -0.00000 -0.00004 -0.00001 -0.00006 -3.14052 D85 0.00636 0.00000 0.00005 -0.00005 -0.00000 0.00636 D86 3.13811 0.00000 0.00007 -0.00006 0.00000 3.13811 D87 -3.11532 -0.00000 0.00000 0.00004 0.00005 -3.11527 D88 0.01643 0.00000 0.00002 0.00003 0.00005 0.01648 D89 3.14040 0.00000 0.00003 0.00001 0.00004 3.14044 D90 0.00206 -0.00000 -0.00000 0.00002 0.00002 0.00208 D91 0.00860 -0.00000 0.00002 0.00002 0.00004 0.00863 D92 -3.12975 -0.00000 -0.00002 0.00003 0.00001 -3.12974 D93 3.13976 -0.00000 -0.00006 0.00002 -0.00004 3.13972 D94 0.00106 -0.00000 0.00002 -0.00005 -0.00003 0.00103 D95 -0.00509 -0.00000 -0.00002 0.00001 -0.00001 -0.00510 D96 3.13940 0.00000 0.00006 -0.00006 -0.00001 3.13939 D97 -0.00026 0.00000 0.00001 -0.00002 -0.00001 -0.00027 D98 -3.13444 0.00000 0.00009 -0.00001 0.00007 -3.13437 D99 3.13842 -0.00000 -0.00007 0.00006 -0.00002 3.13840 D100 0.00424 0.00000 0.00001 0.00006 0.00007 0.00431 D101 -3.12442 -0.00000 -0.00017 0.00019 0.00002 -3.12440 D102 0.01317 0.00000 -0.00020 0.00005 -0.00015 0.01302 D103 -0.00045 -0.00001 0.00043 -0.00049 -0.00007 -0.00052 D104 3.13714 -0.00001 0.00039 -0.00064 -0.00024 3.13690 D105 -0.01479 0.00002 0.00000 -0.00022 -0.00022 -0.01501 D106 3.12389 -0.00000 0.00007 -0.00011 -0.00005 3.12384 D107 -3.13830 0.00002 -0.00062 0.00048 -0.00013 -3.13843 D108 0.00038 0.00000 -0.00055 0.00059 0.00004 0.00041 D109 -3.14136 0.00000 -0.00012 0.00014 0.00002 -3.14134 D110 0.00019 0.00001 -0.00004 0.00014 0.00011 0.00030 D111 0.00427 0.00000 -0.00010 0.00028 0.00019 0.00447 D112 -3.13736 0.00000 -0.00001 0.00029 0.00028 -3.13708 D113 -3.14146 0.00000 -0.00017 0.00015 -0.00002 -3.14148 D114 -0.00082 0.00000 0.00005 0.00001 0.00006 -0.00076 D115 0.00017 -0.00000 -0.00025 0.00015 -0.00011 0.00006 D116 3.14081 -0.00000 -0.00004 0.00000 -0.00003 3.14078 D117 -0.00025 -0.00000 0.00014 -0.00007 0.00007 -0.00018 D118 -3.14092 -0.00000 0.00026 -0.00012 0.00013 -3.14079 D119 -3.14088 -0.00000 -0.00008 0.00008 -0.00000 -3.14089 D120 0.00164 -0.00000 0.00003 0.00002 0.00005 0.00170 D121 3.13870 -0.00002 0.00033 -0.00021 0.00013 3.13883 D122 -0.00002 0.00000 0.00027 -0.00031 -0.00004 -0.00006 D123 -0.00380 -0.00002 0.00022 -0.00015 0.00007 -0.00373 D124 3.14066 0.00000 0.00016 -0.00025 -0.00010 3.14057 Item Value Threshold Converged? Maximum Force 0.000206 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.011109 0.000006 NO RMS Displacement 0.002256 0.000004 NO Predicted change in Energy=-4.849798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966447 7.961851 6.681244 2 9 0 -2.019124 10.803475 2.800460 3 9 0 2.367034 9.396729 -0.053291 4 8 0 1.079063 8.428344 4.454612 5 7 0 1.116573 11.184122 5.103476 6 7 0 2.094613 10.909178 5.989746 7 7 0 2.737700 12.562910 4.586672 8 7 0 -0.486026 7.384403 6.487145 9 7 0 3.766657 4.230130 11.979623 10 6 0 3.040897 11.760641 5.638434 11 6 0 1.518317 12.166435 4.275611 12 6 0 -0.113605 10.430566 5.107713 13 6 0 -0.059632 9.192790 4.172205 14 6 0 -1.352820 8.335779 4.369885 15 6 0 -1.358381 7.111149 3.448000 16 6 0 -1.472123 7.888087 5.799682 17 6 0 -2.184476 7.271589 8.041407 18 6 0 -0.862609 7.035237 7.765133 19 6 0 2.983202 4.711764 11.269351 20 6 0 0.126270 6.448108 8.679095 21 6 0 -0.110434 6.378987 10.058998 22 6 0 0.820387 5.808844 10.910900 23 6 0 2.019057 5.299881 10.393002 24 6 0 2.270906 5.372471 9.017278 25 6 0 1.330848 5.941902 8.173324 26 6 0 0.055207 9.651208 2.724029 27 6 0 1.172932 9.306638 1.964049 28 6 0 1.281652 9.743735 0.653023 29 6 0 0.309587 10.525189 0.048599 30 6 0 -0.810108 10.876607 0.794919 31 6 0 -0.916476 10.438617 2.104324 32 1 0 3.983299 11.808197 6.167075 33 1 0 0.896935 12.557321 3.481748 34 1 0 0.925269 8.009773 5.322214 35 1 0 -2.215338 8.965949 4.133919 36 1 0 -2.734436 7.059437 8.946913 37 1 0 -1.023138 6.791188 10.477178 38 1 0 0.631307 5.762007 11.977952 39 1 0 3.199898 4.980084 8.617670 40 1 0 1.520967 5.993011 7.107089 41 1 0 1.952937 8.700467 2.407571 42 1 0 0.430341 10.848586 -0.979094 43 1 0 -1.603115 11.485465 0.374776 44 1 0 -0.935918 11.088966 4.821272 45 1 0 -0.269156 10.104498 6.137848 46 1 0 -0.470002 6.501733 3.628395 47 1 0 -2.246182 6.499639 3.629199 48 1 0 -1.361668 7.419323 2.399591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902319 0.000000 3 F 8.709699 5.418598 0.000000 4 O 4.641299 4.239838 4.787256 0.000000 5 N 5.435387 3.909139 5.599167 2.831385 0.000000 6 N 5.897392 5.206299 6.235384 3.089096 1.348195 7 N 7.621960 5.377131 5.629507 4.456809 2.190022 8 N 2.554136 5.256623 7.413954 2.769569 4.349796 9 N 9.345226 12.686258 13.169803 9.026292 10.132242 10 C 7.183762 5.879972 6.199831 4.044061 2.078840 11 C 6.601417 4.067827 5.208741 3.768064 1.345994 12 C 4.087696 3.015540 5.818793 2.420308 1.442637 13 C 4.032377 2.883677 4.876998 1.400271 2.493216 14 C 2.843589 2.999429 5.876003 2.435118 3.840457 15 C 3.709910 3.806462 5.600146 2.947779 5.045305 16 C 1.736548 4.218296 7.160476 2.934219 4.248516 17 C 1.714055 6.322110 9.526625 4.985365 5.902225 18 C 2.541568 6.339173 8.782653 4.082939 5.311762 19 C 8.186093 11.569543 12.269099 7.992458 9.132017 20 C 3.980920 7.624322 9.485249 4.761871 6.016276 21 C 4.698031 8.712380 10.839880 6.084728 7.010853 22 C 6.071700 9.939235 11.639524 6.972256 7.918807 23 C 6.761545 10.209953 11.226321 6.777562 7.963532 24 C 6.292202 9.303170 9.923664 5.619321 7.101099 25 C 4.977273 7.982785 8.982577 4.480470 6.078712 26 C 5.257743 2.374112 3.622542 2.353422 3.022928 27 C 6.418321 3.623441 2.345987 2.642558 3.658432 28 C 7.586891 4.077948 1.340651 4.027825 4.680652 29 C 7.829117 3.615671 2.348807 4.939818 5.161124 30 C 6.913351 2.342918 3.606069 4.791275 4.729729 31 C 5.593295 1.354089 4.064760 3.680655 3.699186 32 H 7.959756 6.955044 6.864433 4.773942 3.120710 33 H 6.803003 3.470379 4.964578 4.245950 2.136334 34 H 4.122464 4.778437 5.735711 0.975494 3.187622 35 H 2.839232 2.278841 6.222253 3.353347 4.118490 36 H 2.449783 7.232453 10.606206 6.049583 6.827540 37 H 4.422219 8.719084 11.365425 6.585653 7.263119 38 H 6.770396 10.801275 12.687583 7.994404 8.768878 39 H 7.117899 9.746281 9.766574 5.806848 7.428316 40 H 4.918796 7.363413 7.973215 3.627914 5.579035 41 H 6.558214 4.511570 2.590772 2.242338 3.759780 42 H 8.862967 4.504103 2.591482 5.983609 6.130348 43 H 7.351603 2.553844 4.506456 5.760654 5.463343 44 H 4.166701 2.310524 6.126542 3.357603 2.073984 45 H 3.487348 3.832638 6.766139 2.731386 2.038567 46 H 4.205243 4.646529 5.475818 2.606543 5.159249 47 H 3.460032 4.388777 6.575380 3.931725 5.951973 48 H 4.604585 3.470652 4.881596 3.346401 5.256080 6 7 8 9 10 6 N 0.000000 7 N 2.262080 0.000000 8 N 4.396720 6.389143 0.000000 9 N 9.126009 11.187032 7.629027 0.000000 10 C 1.320554 1.357117 5.684273 9.871474 0.000000 11 C 2.202515 1.319411 5.637030 11.286796 2.083316 12 C 2.425547 3.598377 3.364616 10.036183 3.464339 13 C 3.300032 4.399381 2.968337 10.011207 4.284503 14 C 4.596860 5.886254 2.477749 10.048557 5.713462 15 C 5.727884 6.913476 3.173653 10.361220 6.765310 16 C 4.678110 6.406869 1.303338 8.889158 5.948951 17 C 5.979294 8.010061 2.305035 7.757319 7.295915 18 C 5.186962 7.322568 1.377311 6.860076 6.487654 19 C 8.189735 10.313048 6.484446 1.162006 9.022041 20 C 5.568494 7.807580 2.460935 5.391227 6.779652 21 C 6.476393 8.734937 3.729620 4.830965 7.644244 22 C 7.201029 9.449305 4.874291 3.509275 8.255511 23 C 7.131520 9.326387 5.086884 2.591493 8.086501 24 C 6.312856 8.458758 4.248543 3.509658 7.267613 25 C 5.479523 7.660355 2.867933 4.832312 6.573253 26 C 4.050503 4.375296 4.426328 11.350284 4.675234 27 C 4.429883 4.464297 5.187054 11.524324 4.797137 28 C 5.522660 5.053851 6.536675 12.840053 5.658372 29 C 6.215383 5.535534 7.207803 13.925819 6.342921 30 C 5.951865 5.459666 6.685953 13.792028 6.250711 31 C 4.938075 4.901803 5.359350 12.569748 5.467950 32 H 2.099241 2.149135 6.296607 9.552997 1.081593 33 H 3.231232 2.146929 6.140365 12.238925 3.143655 34 H 3.196797 4.955500 1.933884 8.165799 4.317973 35 H 5.078967 6.138053 3.321066 10.943825 6.140185 36 H 6.847266 8.901920 3.348344 7.711453 8.148731 37 H 6.842167 9.063925 4.069491 5.635467 8.038985 38 H 8.030768 10.262563 5.833486 3.489566 9.054238 39 H 6.578890 8.600105 4.889368 3.490899 7.407907 40 H 5.074074 7.141184 2.519587 5.647341 6.142694 41 H 4.210754 4.503642 4.931885 10.719033 4.581135 42 H 7.165068 6.264228 8.281608 14.928607 7.172065 43 H 6.747829 6.143585 7.444976 14.701932 7.024861 44 H 3.252963 3.965225 4.086726 10.972686 4.115089 45 H 2.501369 4.182239 2.750992 9.215330 3.734792 46 H 5.619501 6.924269 2.991958 9.635998 6.634966 47 H 6.622591 7.906901 3.471140 10.537290 7.724530 48 H 6.083927 6.931423 4.180438 11.324649 6.979951 11 12 13 14 15 11 C 0.000000 12 C 2.523649 0.000000 13 C 3.367964 1.552474 0.000000 14 C 4.788135 2.543261 1.563931 0.000000 15 C 5.875053 3.914414 2.558213 1.532847 0.000000 16 C 5.437810 2.964555 2.519139 1.502991 2.479310 17 C 7.200792 4.782697 4.814218 3.912061 4.669856 18 C 6.646410 4.376202 4.267194 3.668709 4.346170 19 C 10.326200 8.958833 8.927930 8.918364 9.261745 20 C 7.350356 5.354651 5.280142 4.931562 5.477971 21 C 8.342359 6.397697 6.524906 6.143173 6.767476 22 C 9.215917 7.477274 7.591808 7.341193 7.882760 23 C 9.209928 7.668537 7.627189 7.540834 7.932266 24 C 8.319119 6.823116 6.595527 6.596275 6.871069 25 C 7.346572 5.624279 5.339538 5.234393 5.561275 26 C 3.297645 2.513532 1.523334 2.534113 2.995707 27 C 3.693378 3.577850 2.531428 3.620778 3.664673 28 C 4.364474 4.718341 3.806209 4.768422 4.659633 29 C 4.692797 5.077665 4.349222 5.121584 5.098403 30 C 4.381830 4.391385 3.847663 4.419358 4.638762 31 C 3.691620 3.108860 2.561717 3.121712 3.615631 32 H 3.127635 4.450251 5.212019 6.615266 7.615062 33 H 1.081261 2.861476 3.565364 4.865347 5.894776 34 H 4.327230 2.643011 1.921479 2.490562 3.087922 35 H 4.919692 2.740558 2.167946 1.093952 2.155259 36 H 8.123324 5.742188 5.873977 4.948444 5.668707 37 H 8.591374 6.550074 6.815330 6.308207 7.044438 38 H 10.056318 8.339695 8.554377 8.273074 8.862230 39 H 8.562992 7.280580 6.937837 7.073302 7.214210 40 H 6.791792 5.134318 4.620652 4.608633 4.788508 41 H 3.961237 3.815049 2.721534 3.861567 3.817493 42 H 5.525608 6.125344 5.433012 6.172960 6.063590 43 H 5.042180 5.072687 4.696719 5.093532 5.351564 44 H 2.735316 1.091667 2.187383 2.820922 4.229347 45 H 3.303721 1.091648 2.176893 2.725507 4.169152 46 H 6.038307 4.213209 2.775954 2.166310 1.092313 47 H 6.833877 4.710209 3.511256 2.172123 1.093146 48 H 5.860788 4.237826 2.825357 2.173022 1.092768 16 17 18 19 20 16 C 0.000000 17 C 2.431634 0.000000 18 C 2.227523 1.370956 0.000000 19 C 7.736681 6.608875 5.698099 0.000000 20 C 3.594360 2.534623 1.468989 4.229229 0.000000 21 C 4.719466 3.028046 2.501649 3.716877 1.401763 22 C 5.975233 4.404863 3.772581 2.451498 2.423099 23 C 6.323428 5.204548 4.268625 1.429491 2.799740 24 C 5.539992 4.940587 3.761857 2.452699 2.422979 25 C 4.156737 3.760714 2.484603 3.718723 1.401092 26 C 3.860177 6.241255 5.753122 10.295329 6.762227 27 C 4.870388 7.235184 6.554027 10.534638 7.372824 28 C 6.124933 8.527236 7.906702 11.871075 8.752937 29 C 6.572956 8.982830 8.549778 12.917020 9.546814 30 C 5.866615 8.209545 7.958817 12.732173 9.091130 31 C 4.524336 6.847396 6.605350 11.489215 7.761385 32 H 6.727842 7.882599 6.986970 8.797317 7.065230 33 H 5.725993 7.630501 7.206719 11.249535 8.057843 34 H 2.447503 4.196360 3.180264 7.104956 3.787591 35 H 2.118707 4.259139 4.329346 9.799862 5.699234 36 H 3.490725 1.080466 2.213803 6.602777 2.937531 37 H 4.825323 2.740889 2.727731 4.582827 2.161468 38 H 6.864085 5.069897 4.647660 2.671430 3.407089 39 H 6.182662 5.880013 4.631893 2.674017 3.406766 40 H 3.776137 4.029642 2.683410 4.593926 2.150232 41 H 4.888498 7.134422 6.277241 9.772530 6.909548 42 H 7.637783 10.049956 9.626779 13.935642 10.617782 43 H 6.510599 8.767666 8.658537 13.623843 9.865468 44 H 3.389753 5.147867 5.010431 9.879572 6.127692 45 H 2.544398 3.913739 3.524288 8.123530 4.470289 46 H 2.764184 4.796537 4.189435 8.573961 5.086058 47 H 2.690344 4.479653 4.393983 9.429469 5.579662 48 H 3.434029 5.703413 5.402372 10.241163 6.526054 21 22 23 24 25 21 C 0.000000 22 C 1.384640 0.000000 23 C 2.410552 1.401454 0.000000 24 C 2.787299 2.424919 1.400469 0.000000 25 C 2.413319 2.787939 2.410974 1.385720 0.000000 26 C 8.033469 9.076019 9.033488 7.926026 6.714240 27 C 8.703239 9.612752 9.371087 8.150537 7.064098 28 C 10.086219 10.996371 10.731207 9.489328 8.426819 29 C 10.843224 11.853034 11.714641 10.527796 9.384063 30 C 10.321884 11.431265 11.455446 10.363173 9.131038 31 C 8.967002 10.099865 10.184603 9.144078 7.880588 32 H 7.834668 8.276480 8.004679 7.243930 6.743437 33 H 9.080023 10.036937 10.084395 9.173438 8.121757 34 H 5.115591 6.007371 5.852588 4.734934 3.545336 35 H 6.799232 8.069102 8.399183 7.542324 6.167421 36 H 2.930039 4.249469 5.270949 5.282447 4.286474 37 H 1.085270 2.133471 3.389105 3.872310 3.401511 38 H 2.147843 1.084686 2.156728 3.406701 3.872585 39 H 3.872035 3.407026 2.156029 1.084749 2.148461 40 H 3.394734 3.872172 3.394960 2.143899 1.084257 41 H 8.257791 9.052666 8.679601 7.407084 6.421883 42 H 11.920958 12.919873 12.752911 11.545691 10.423685 43 H 11.049361 12.210950 12.318541 11.272515 10.007826 44 H 7.092186 8.249113 8.560932 7.782577 6.547270 45 H 5.411103 6.513200 6.813706 6.093858 4.902079 46 H 6.441817 7.428329 7.307515 6.150436 4.920655 47 H 6.776304 7.931218 8.085834 7.120813 5.809929 48 H 7.830351 8.932938 8.933978 7.821699 6.539755 26 27 28 29 30 26 C 0.000000 27 C 1.394851 0.000000 28 C 2.408692 1.386241 0.000000 29 C 2.826036 2.428823 1.385969 0.000000 30 C 2.443735 2.786417 2.383064 1.390757 0.000000 31 C 1.395784 2.380479 2.724134 2.395147 1.384808 32 H 5.651289 5.641044 6.478091 7.251070 7.259798 33 H 3.118997 3.598128 4.008237 4.032499 3.599701 34 H 3.194038 3.608388 4.993494 5.875151 5.632643 35 H 2.759120 4.037918 4.995051 5.049388 4.095633 36 H 7.295455 8.311307 9.598074 10.022849 9.204827 37 H 8.333898 9.144592 10.513972 11.156800 10.511050 38 H 10.054494 10.636542 12.022110 12.849158 12.381318 39 H 8.151287 8.191356 9.476689 10.608066 10.585110 40 H 5.894240 6.127978 7.468612 8.475279 8.314259 41 H 2.146027 1.082849 2.148830 3.405137 3.869192 42 H 3.909932 3.404576 2.146913 1.084122 2.164861 43 H 3.410795 3.870338 3.381261 2.164936 1.084476 44 H 2.729084 3.973369 4.909334 4.964628 4.033911 45 H 3.459023 4.487404 5.711258 6.131140 5.425465 46 H 3.318571 3.651955 4.736213 5.441590 5.223388 47 H 4.006008 4.726765 5.641577 5.963028 5.408632 48 H 2.663476 3.189962 3.929444 4.238710 3.851234 31 32 33 34 35 31 C 0.000000 32 H 6.510720 0.000000 33 H 3.110412 4.159063 0.000000 34 H 4.432394 4.949077 4.905947 0.000000 35 H 2.824013 7.115841 4.796825 3.491379 0.000000 36 H 7.845053 8.683673 8.560468 5.237845 5.202803 37 H 9.133444 8.295286 9.266661 5.644014 6.810863 38 H 11.034257 9.030977 10.882662 7.031196 8.938539 39 H 9.442657 7.296729 9.439060 5.021253 8.081826 40 H 7.122653 6.384598 7.524805 2.758254 5.624773 41 H 3.368479 5.283391 4.140570 3.166750 4.519433 42 H 3.389611 8.038165 4.799646 6.928947 6.056967 43 H 2.135112 8.053751 4.129456 6.553648 4.566611 44 H 2.793767 5.150453 2.703653 3.632683 2.572270 45 H 4.098777 4.581137 3.798813 2.545541 3.016562 46 H 4.245137 7.378031 6.209684 2.662703 3.061717 47 H 4.428194 8.569015 6.826159 3.899346 2.517613 48 H 3.066189 7.875583 5.715888 3.757717 2.475620 36 37 38 39 40 36 H 0.000000 37 H 2.311322 0.000000 38 H 4.711554 2.459415 0.000000 39 H 6.296699 4.957005 4.301228 0.000000 40 H 4.757170 4.297331 4.956830 2.475214 0.000000 41 H 8.211421 8.810274 10.098190 7.345848 5.440807 42 H 11.085986 12.240149 13.921161 11.584802 9.494864 43 H 9.713452 11.154871 13.129521 11.547043 9.233146 44 H 6.040918 7.104068 9.058188 8.296749 6.101639 45 H 4.820876 5.511469 7.333135 6.666593 4.587841 46 H 5.807351 6.877177 8.454299 6.377808 4.040305 47 H 5.369343 6.962446 8.861474 7.540137 5.152067 48 H 6.699361 8.109042 9.922885 8.088403 5.701270 41 42 43 44 45 41 H 0.000000 42 H 4.289780 0.000000 43 H 4.953178 2.524583 0.000000 44 H 4.458291 5.963949 4.513723 0.000000 45 H 4.563328 7.189842 6.074498 1.774013 0.000000 46 H 3.492202 6.398024 6.058677 4.762640 4.395180 47 H 4.895775 6.878480 5.988595 4.919324 4.816322 48 H 3.553590 5.136795 4.548811 4.417248 4.730572 46 47 48 46 H 0.000000 47 H 1.776181 0.000000 48 H 1.773978 1.772038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310340 0.0725538 0.0655994 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5831968993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000638 0.000275 -0.000573 Rot= 1.000000 -0.000017 0.000000 -0.000019 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1102 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3117 1483. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129238 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000050834 0.000049789 0.000040313 2 9 -0.000006449 0.000047659 -0.000002946 3 9 -0.000020535 0.000009512 0.000010942 4 8 0.000019835 0.000091097 -0.000032480 5 7 -0.000063802 -0.000066534 0.000002904 6 7 0.000034431 0.000030044 -0.000113205 7 7 0.000010850 -0.000073116 0.000006407 8 7 -0.000048778 -0.000076000 0.000054596 9 7 -0.000034946 0.000077228 0.000116671 10 6 0.000100397 0.000070090 0.000105430 11 6 -0.000031002 0.000074949 -0.000016652 12 6 0.000001087 0.000101901 0.000025786 13 6 0.000093223 -0.000064323 -0.000028598 14 6 -0.000060525 -0.000066308 0.000030177 15 6 -0.000030324 -0.000017042 -0.000018211 16 6 -0.000147289 -0.000042292 -0.000004881 17 6 -0.000020003 -0.000046703 0.000004260 18 6 -0.000013992 0.000033472 0.000000402 19 6 0.000072759 -0.000149575 -0.000256950 20 6 -0.000025001 0.000017507 0.000000111 21 6 -0.000017197 -0.000011101 0.000055336 22 6 -0.000056831 0.000038871 -0.000010824 23 6 -0.000030426 0.000062424 0.000130525 24 6 0.000028895 -0.000001398 -0.000032985 25 6 0.000053772 -0.000027261 -0.000008736 26 6 0.000001219 0.000056890 -0.000020229 27 6 0.000000247 0.000013969 0.000009592 28 6 0.000049659 -0.000014686 -0.000046402 29 6 -0.000030689 0.000014930 0.000026664 30 6 -0.000007499 0.000009232 -0.000003191 31 6 0.000025074 -0.000026825 -0.000057061 32 1 0.000007278 0.000000617 0.000005672 33 1 -0.000000728 -0.000016370 0.000003064 34 1 0.000112561 -0.000024293 0.000029035 35 1 0.000012087 -0.000064873 0.000027071 36 1 -0.000009100 -0.000007258 -0.000000033 37 1 0.000001478 -0.000008971 0.000006479 38 1 -0.000012802 0.000004745 0.000004847 39 1 0.000009557 0.000000062 -0.000010325 40 1 0.000009479 -0.000006496 0.000007246 41 1 -0.000007514 -0.000004252 0.000005524 42 1 0.000005513 0.000000139 -0.000005467 43 1 0.000000075 0.000000497 -0.000001935 44 1 -0.000015434 -0.000021807 0.000003362 45 1 -0.000014055 0.000026387 -0.000027687 46 1 -0.000005718 0.000001077 -0.000005001 47 1 0.000011001 0.000010857 -0.000003657 48 1 -0.000000672 -0.000006461 -0.000004962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256950 RMS 0.000048949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358881 RMS 0.000052145 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= 8.06D-07 DEPred=-4.85D-07 R=-1.66D+00 Trust test=-1.66D+00 RLast= 9.21D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00244 0.00326 0.00514 0.00756 0.00912 Eigenvalues --- 0.01113 0.01169 0.01306 0.01514 0.01605 Eigenvalues --- 0.01715 0.01763 0.01801 0.01924 0.02066 Eigenvalues --- 0.02080 0.02128 0.02141 0.02148 0.02180 Eigenvalues --- 0.02183 0.02185 0.02191 0.02209 0.02214 Eigenvalues --- 0.02219 0.02236 0.02242 0.02251 0.02264 Eigenvalues --- 0.02267 0.02270 0.02349 0.02451 0.02460 Eigenvalues --- 0.02525 0.03006 0.03939 0.04195 0.04628 Eigenvalues --- 0.05017 0.05408 0.05558 0.05615 0.05670 Eigenvalues --- 0.05910 0.06893 0.07938 0.09574 0.12720 Eigenvalues --- 0.15483 0.15821 0.15950 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.16049 0.16302 0.17179 Eigenvalues --- 0.18755 0.18789 0.20453 0.21927 0.22015 Eigenvalues --- 0.22253 0.22551 0.23018 0.23432 0.23529 Eigenvalues --- 0.23816 0.24001 0.24526 0.24861 0.24986 Eigenvalues --- 0.24995 0.24999 0.25084 0.25174 0.25282 Eigenvalues --- 0.26839 0.27398 0.28472 0.29185 0.29632 Eigenvalues --- 0.30554 0.31122 0.33492 0.34420 0.34479 Eigenvalues --- 0.34527 0.34578 0.34610 0.34785 0.35326 Eigenvalues --- 0.35372 0.35419 0.35453 0.35483 0.35496 Eigenvalues --- 0.35627 0.35787 0.35856 0.35870 0.35981 Eigenvalues --- 0.36442 0.38681 0.41101 0.41718 0.42444 Eigenvalues --- 0.43000 0.43243 0.45119 0.45563 0.46663 Eigenvalues --- 0.46737 0.46804 0.47018 0.47056 0.47649 Eigenvalues --- 0.47758 0.48119 0.48451 0.50141 0.52257 Eigenvalues --- 0.52585 0.53858 0.54451 0.56676 0.59411 Eigenvalues --- 0.63159 0.64371 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.66981316D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.42201 0.48666 -0.13743 3.00000 -0.92909 RFO-DIIS coefs: -0.62681 -0.35008 -0.86527 Iteration 1 RMS(Cart)= 0.00291596 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28160 0.00001 0.00049 -0.00068 -0.00019 3.28141 R2 3.23909 -0.00002 -0.00007 0.00013 0.00006 3.23915 R3 2.55886 0.00002 0.00002 0.00008 0.00010 2.55896 R4 2.53346 -0.00002 -0.00017 0.00002 -0.00015 2.53331 R5 2.64613 0.00007 0.00003 -0.00026 -0.00023 2.64590 R6 1.84342 0.00002 -0.00038 0.00044 0.00006 1.84347 R7 2.54772 0.00004 0.00022 -0.00025 -0.00003 2.54769 R8 2.54356 0.00004 0.00008 -0.00005 0.00004 2.54360 R9 2.72619 0.00006 0.00004 -0.00028 -0.00024 2.72595 R10 2.49549 0.00002 -0.00003 0.00008 0.00004 2.49553 R11 2.56458 -0.00001 0.00001 -0.00006 -0.00005 2.56453 R12 2.49333 0.00006 0.00004 -0.00008 -0.00004 2.49329 R13 2.46295 0.00003 -0.00018 0.00023 0.00005 2.46300 R14 2.60274 0.00002 0.00001 -0.00003 -0.00003 2.60271 R15 2.19587 0.00002 0.00001 -0.00005 -0.00004 2.19584 R16 2.04391 0.00001 0.00003 -0.00001 0.00002 2.04394 R17 2.04329 -0.00001 -0.00001 0.00005 0.00004 2.04333 R18 2.93375 0.00009 0.00024 -0.00027 -0.00003 2.93372 R19 2.06295 -0.00000 -0.00007 0.00012 0.00005 2.06300 R20 2.06292 -0.00003 -0.00004 0.00011 0.00007 2.06298 R21 2.95540 0.00036 0.00036 -0.00039 -0.00003 2.95537 R22 2.87868 0.00011 0.00035 -0.00030 0.00004 2.87873 R23 2.89666 0.00003 -0.00001 0.00001 0.00000 2.89666 R24 2.84024 0.00014 -0.00003 0.00006 0.00003 2.84027 R25 2.06727 -0.00005 -0.00003 0.00005 0.00003 2.06730 R26 2.06417 -0.00001 -0.00002 0.00003 0.00001 2.06418 R27 2.06575 -0.00001 -0.00004 0.00004 -0.00000 2.06575 R28 2.06503 0.00000 0.00001 0.00000 0.00002 2.06505 R29 2.59073 -0.00001 0.00003 -0.00004 -0.00001 2.59072 R30 2.04178 0.00001 0.00002 -0.00002 -0.00000 2.04178 R31 2.77599 0.00000 -0.00001 -0.00003 -0.00004 2.77595 R32 2.70135 -0.00003 -0.00007 0.00011 0.00004 2.70139 R33 2.64895 0.00004 0.00006 -0.00009 -0.00003 2.64891 R34 2.64768 0.00006 0.00011 -0.00014 -0.00004 2.64764 R35 2.61659 -0.00003 -0.00004 -0.00002 -0.00006 2.61653 R36 2.05086 -0.00000 0.00001 0.00001 0.00002 2.05088 R37 2.64836 0.00007 0.00010 -0.00009 0.00001 2.64837 R38 2.04976 0.00001 0.00002 0.00000 0.00002 2.04978 R39 2.64650 0.00002 0.00007 -0.00011 -0.00004 2.64646 R40 2.61863 -0.00003 -0.00007 0.00004 -0.00003 2.61860 R41 2.04988 0.00001 0.00003 -0.00001 0.00002 2.04990 R42 2.04895 -0.00001 -0.00000 0.00001 0.00001 2.04896 R43 2.63589 0.00001 0.00009 -0.00013 -0.00004 2.63585 R44 2.63765 0.00005 0.00002 -0.00001 0.00001 2.63766 R45 2.61962 0.00003 0.00005 0.00001 0.00005 2.61967 R46 2.04629 -0.00000 -0.00001 0.00000 -0.00001 2.04628 R47 2.61910 0.00001 0.00007 -0.00008 -0.00001 2.61909 R48 2.62815 -0.00002 -0.00009 0.00012 0.00003 2.62817 R49 2.04869 0.00001 0.00003 -0.00003 -0.00001 2.04869 R50 2.61691 -0.00001 0.00003 -0.00008 -0.00005 2.61685 R51 2.04936 0.00000 -0.00000 0.00001 0.00001 2.04937 A1 1.56395 0.00006 -0.00009 0.00018 0.00009 1.56405 A2 1.86024 0.00020 0.00084 -0.00089 -0.00005 1.86019 A3 1.91413 -0.00007 -0.00036 0.00022 -0.00014 1.91399 A4 2.10616 0.00006 -0.00039 0.00081 0.00042 2.10657 A5 2.26209 0.00002 0.00070 -0.00094 -0.00025 2.26184 A6 1.78591 0.00010 0.00053 -0.00026 0.00027 1.78619 A7 1.78395 0.00006 0.00039 -0.00015 0.00024 1.78420 A8 1.96117 0.00003 -0.00019 0.00027 0.00008 1.96125 A9 2.01224 -0.00009 -0.00054 0.00022 -0.00032 2.01192 A10 2.12079 0.00004 0.00032 -0.00016 0.00016 2.12095 A11 2.15012 0.00004 0.00023 -0.00006 0.00017 2.15029 A12 1.92852 -0.00000 -0.00003 -0.00002 -0.00005 1.92847 A13 2.14585 -0.00001 -0.00011 0.00007 -0.00004 2.14581 A14 2.20878 0.00001 0.00015 -0.00004 0.00010 2.20888 A15 1.96606 -0.00000 -0.00028 0.00019 -0.00009 1.96597 A16 1.90342 0.00001 0.00055 -0.00070 -0.00015 1.90327 A17 1.85490 0.00001 -0.00015 0.00045 0.00030 1.85520 A18 1.92723 -0.00001 -0.00005 -0.00019 -0.00024 1.92699 A19 1.91287 0.00001 0.00012 0.00005 0.00017 1.91304 A20 1.89697 -0.00001 -0.00019 0.00023 0.00004 1.89700 A21 1.91985 -0.00004 -0.00006 0.00025 0.00019 1.92004 A22 1.92598 0.00011 -0.00017 0.00027 0.00009 1.92608 A23 1.86995 -0.00004 0.00009 -0.00009 0.00001 1.86996 A24 1.90921 0.00004 0.00018 -0.00019 -0.00001 1.90920 A25 1.91299 -0.00004 -0.00014 -0.00010 -0.00023 1.91276 A26 1.92560 -0.00004 0.00009 -0.00014 -0.00005 1.92555 A27 1.94419 -0.00007 -0.00007 -0.00002 -0.00009 1.94410 A28 1.92741 0.00027 0.00019 -0.00014 0.00005 1.92746 A29 1.88496 -0.00007 0.00010 -0.00021 -0.00011 1.88484 A30 1.91120 -0.00010 0.00018 -0.00023 -0.00005 1.91115 A31 1.90459 0.00005 -0.00008 0.00017 0.00008 1.90468 A32 1.89041 -0.00008 -0.00032 0.00045 0.00013 1.89054 A33 1.92139 0.00001 0.00002 -0.00023 -0.00021 1.92118 A34 1.92856 -0.00001 -0.00007 0.00019 0.00013 1.92869 A35 1.93019 0.00001 -0.00001 0.00008 0.00007 1.93026 A36 1.89763 -0.00000 0.00006 -0.00006 0.00001 1.89764 A37 1.89466 -0.00001 0.00003 -0.00011 -0.00008 1.89458 A38 1.89056 -0.00000 -0.00003 0.00011 0.00008 1.89064 A39 1.98199 -0.00007 0.00010 -0.00017 -0.00008 1.98191 A40 2.13955 -0.00007 -0.00066 0.00113 0.00046 2.14001 A41 2.16136 0.00013 0.00061 -0.00097 -0.00037 2.16099 A42 1.92772 -0.00003 -0.00006 -0.00001 -0.00007 1.92764 A43 2.10819 0.00001 0.00019 -0.00020 -0.00001 2.10818 A44 2.24697 0.00002 -0.00012 0.00021 0.00009 2.24706 A45 1.98986 0.00001 0.00025 -0.00027 -0.00002 1.98984 A46 2.08814 -0.00001 -0.00013 0.00008 -0.00004 2.08810 A47 2.20507 -0.00000 -0.00012 0.00018 0.00006 2.20513 A48 2.11590 -0.00000 0.00005 -0.00002 0.00002 2.11592 A49 2.09274 -0.00001 -0.00011 0.00011 -0.00000 2.09273 A50 2.07455 0.00001 0.00006 -0.00009 -0.00002 2.07453 A51 2.10883 -0.00002 -0.00005 0.00005 0.00000 2.10883 A52 2.09740 0.00002 0.00001 -0.00002 -0.00001 2.09739 A53 2.07679 -0.00000 0.00004 -0.00003 0.00001 2.07680 A54 2.09111 -0.00000 -0.00001 0.00008 0.00007 2.09118 A55 2.10116 -0.00001 -0.00001 0.00004 0.00003 2.10119 A56 2.09087 0.00001 0.00002 -0.00012 -0.00010 2.09078 A57 2.09410 0.00005 0.00000 0.00012 0.00013 2.09422 A58 2.09700 -0.00007 -0.00006 0.00005 -0.00001 2.09699 A59 2.09209 0.00002 0.00006 -0.00018 -0.00012 2.09197 A60 2.09160 -0.00002 -0.00004 0.00012 0.00008 2.09168 A61 2.09110 0.00002 0.00002 -0.00012 -0.00010 2.09100 A62 2.10048 0.00000 0.00002 -0.00001 0.00002 2.10050 A63 2.10814 0.00000 -0.00001 0.00000 -0.00001 2.10813 A64 2.08140 0.00001 -0.00010 0.00010 0.00000 2.08140 A65 2.09362 -0.00001 0.00011 -0.00010 0.00001 2.09364 A66 2.09906 -0.00004 0.00008 -0.00007 0.00001 2.09907 A67 2.14048 0.00007 0.00007 -0.00011 -0.00005 2.14043 A68 2.04351 -0.00004 -0.00013 0.00017 0.00004 2.04354 A69 2.09467 0.00002 0.00011 -0.00012 -0.00001 2.09466 A70 2.08557 -0.00002 -0.00005 -0.00007 -0.00012 2.08544 A71 2.10294 -0.00000 -0.00006 0.00020 0.00014 2.10307 A72 2.07161 0.00001 0.00010 -0.00004 0.00006 2.07167 A73 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-0.00003 -0.00006 0.00034 0.00028 -1.03058 D44 1.03331 -0.00001 -0.00028 0.00067 0.00040 1.03371 D45 1.01889 0.00001 -0.00036 0.00106 0.00070 1.01959 D46 -3.13654 0.00002 -0.00006 0.00067 0.00060 -3.13594 D47 -1.07238 0.00003 -0.00028 0.00100 0.00072 -1.07165 D48 -0.02031 0.00007 -0.00162 0.00260 0.00098 -0.01933 D49 3.14001 0.00008 -0.00204 0.00326 0.00122 3.14122 D50 2.06233 -0.00001 -0.00171 0.00280 0.00109 2.06341 D51 -1.06054 -0.00001 -0.00214 0.00346 0.00132 -1.05922 D52 -2.11744 -0.00001 -0.00152 0.00241 0.00089 -2.11654 D53 1.04288 -0.00001 -0.00194 0.00307 0.00113 1.04401 D54 1.00174 0.00011 0.00050 -0.00103 -0.00052 1.00122 D55 3.09807 0.00011 0.00056 -0.00112 -0.00056 3.09750 D56 -1.09192 0.00011 0.00047 -0.00080 -0.00033 -1.09226 D57 -1.13538 -0.00012 0.00019 -0.00068 -0.00048 -1.13586 D58 0.96095 -0.00012 0.00025 -0.00077 -0.00053 0.96042 D59 3.05414 -0.00012 0.00016 -0.00045 -0.00030 3.05385 D60 3.08134 0.00001 0.00053 -0.00119 -0.00066 3.08068 D61 -1.10552 0.00001 0.00058 -0.00128 -0.00070 -1.10622 D62 0.98768 0.00001 0.00049 -0.00096 -0.00047 0.98720 D63 2.36720 -0.00002 0.00023 -0.00259 -0.00236 2.36483 D64 -0.80130 -0.00004 0.00083 -0.00279 -0.00196 -0.80326 D65 -1.76890 0.00000 0.00038 -0.00286 -0.00248 -1.77138 D66 1.34579 -0.00002 0.00099 -0.00306 -0.00207 1.34372 D67 0.30637 -0.00005 0.00019 -0.00252 -0.00233 0.30404 D68 -2.86213 -0.00007 0.00080 -0.00272 -0.00193 -2.86406 D69 -0.01220 -0.00003 -0.00026 0.00016 -0.00010 -0.01230 D70 -3.13738 -0.00002 -0.00020 0.00024 0.00004 -3.13734 D71 3.10240 -0.00001 -0.00011 0.00003 -0.00008 3.10232 D72 -0.02279 0.00000 -0.00006 0.00012 0.00007 -0.02272 D73 2.86857 0.00001 -0.00098 0.00215 0.00117 2.86973 D74 -0.27550 0.00001 -0.00097 0.00206 0.00109 -0.27441 D75 -0.29027 0.00000 -0.00104 0.00205 0.00101 -0.28926 D76 2.84885 0.00000 -0.00103 0.00196 0.00093 2.84978 D77 3.12756 0.00000 -0.00009 0.00003 -0.00006 3.12749 D78 -0.03424 0.00000 -0.00011 0.00002 -0.00009 -0.03433 D79 -0.01159 0.00000 -0.00010 0.00011 0.00001 -0.01157 D80 3.10980 0.00000 -0.00012 0.00011 -0.00001 3.10979 D81 -3.13066 -0.00000 0.00006 0.00001 0.00007 -3.13059 D82 0.00349 -0.00000 0.00012 -0.00005 0.00007 0.00356 D83 0.00852 -0.00000 0.00007 -0.00008 -0.00001 0.00851 D84 -3.14052 -0.00000 0.00013 -0.00013 -0.00001 -3.14053 D85 0.00636 -0.00000 0.00004 -0.00010 -0.00006 0.00630 D86 3.13811 0.00000 0.00004 -0.00002 0.00002 3.13813 D87 -3.11527 -0.00000 0.00006 -0.00010 -0.00004 -3.11530 D88 0.01648 -0.00000 0.00006 -0.00001 0.00004 0.01653 D89 3.14044 0.00001 0.00006 0.00014 0.00020 3.14064 D90 0.00208 0.00000 0.00004 0.00006 0.00010 0.00217 D91 0.00863 0.00000 0.00007 0.00005 0.00012 0.00875 D92 -3.12974 -0.00000 0.00005 -0.00003 0.00002 -3.12972 D93 3.13972 -0.00001 -0.00009 -0.00010 -0.00019 3.13953 D94 0.00103 -0.00000 -0.00006 -0.00010 -0.00016 0.00087 D95 -0.00510 -0.00000 -0.00007 -0.00002 -0.00009 -0.00519 D96 3.13939 -0.00000 -0.00004 -0.00002 -0.00006 3.13934 D97 -0.00027 0.00000 0.00001 0.00003 0.00004 -0.00023 D98 -3.13437 0.00000 -0.00004 0.00009 0.00005 -3.13432 D99 3.13840 -0.00000 -0.00002 0.00003 0.00001 3.13841 D100 0.00431 -0.00000 -0.00007 0.00009 0.00001 0.00432 D101 -3.12440 -0.00000 -0.00011 0.00013 0.00002 -3.12438 D102 0.01302 0.00001 -0.00020 0.00016 -0.00004 0.01298 D103 -0.00052 -0.00001 0.00030 -0.00050 -0.00020 -0.00072 D104 3.13690 0.00000 0.00020 -0.00046 -0.00026 3.13664 D105 -0.01501 0.00002 -0.00012 0.00010 -0.00001 -0.01502 D106 3.12384 -0.00000 0.00004 -0.00009 -0.00005 3.12379 D107 -3.13843 0.00002 -0.00054 0.00075 0.00021 -3.13822 D108 0.00041 0.00000 -0.00038 0.00055 0.00018 0.00059 D109 -3.14134 0.00000 -0.00008 0.00016 0.00008 -3.14127 D110 0.00030 0.00000 -0.00004 0.00018 0.00014 0.00044 D111 0.00447 -0.00000 0.00001 0.00012 0.00013 0.00460 D112 -3.13708 -0.00000 0.00005 0.00015 0.00020 -3.13688 D113 -3.14148 0.00000 -0.00011 0.00014 0.00003 -3.14145 D114 -0.00076 -0.00000 0.00001 0.00002 0.00003 -0.00074 D115 0.00006 -0.00000 -0.00015 0.00012 -0.00003 0.00003 D116 3.14078 -0.00000 -0.00004 -0.00001 -0.00004 3.14074 D117 -0.00018 -0.00000 0.00007 -0.00007 0.00000 -0.00018 D118 -3.14079 -0.00001 0.00018 -0.00017 0.00000 -3.14078 D119 -3.14089 -0.00000 -0.00005 0.00005 0.00001 -3.14088 D120 0.00170 -0.00000 0.00006 -0.00005 0.00001 0.00170 D121 3.13883 -0.00002 0.00035 -0.00046 -0.00011 3.13872 D122 -0.00006 0.00000 0.00019 -0.00027 -0.00008 -0.00014 D123 -0.00373 -0.00002 0.00025 -0.00036 -0.00011 -0.00384 D124 3.14057 0.00001 0.00009 -0.00017 -0.00008 3.14049 Item Value Threshold Converged? Maximum Force 0.000359 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.014535 0.000006 NO RMS Displacement 0.002916 0.000004 NO Predicted change in Energy=-1.474307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965227 7.965183 6.682841 2 9 0 -2.017284 10.804990 2.801716 3 9 0 2.367005 9.394965 -0.053289 4 8 0 1.079994 8.428596 4.455370 5 7 0 1.115647 11.185952 5.101536 6 7 0 2.095842 10.912936 5.985992 7 7 0 2.733031 12.568193 4.582403 8 7 0 -0.486033 7.383467 6.487561 9 7 0 3.761865 4.226773 11.983586 10 6 0 3.039829 11.766507 5.633529 11 6 0 1.513904 12.169439 4.273348 12 6 0 -0.113324 10.430685 5.107879 13 6 0 -0.058785 9.192630 4.172798 14 6 0 -1.351821 8.335401 4.370383 15 6 0 -1.356471 7.110217 3.449226 16 6 0 -1.471701 7.888440 5.800377 17 6 0 -2.183661 7.274232 8.042927 18 6 0 -0.862353 7.035596 7.765964 19 6 0 2.981896 4.706724 11.268387 20 6 0 0.126154 6.447222 8.679495 21 6 0 -0.110244 6.377914 10.059423 22 6 0 0.820185 5.806534 10.910875 23 6 0 2.018179 5.296379 10.392568 24 6 0 2.269688 5.369208 9.016816 25 6 0 1.330045 5.939891 8.173270 26 6 0 0.056069 9.650953 2.724569 27 6 0 1.173398 9.305650 1.964377 28 6 0 1.282135 9.742693 0.653304 29 6 0 0.310507 10.524923 0.049191 30 6 0 -0.808751 10.877180 0.795796 31 6 0 -0.915128 10.439216 2.105180 32 1 0 3.983042 11.815889 6.160576 33 1 0 0.890497 12.558929 3.480359 34 1 0 0.925656 8.009076 5.322451 35 1 0 -2.214329 8.965280 4.133538 36 1 0 -2.733493 7.063432 8.948826 37 1 0 -1.022401 6.790971 10.477979 38 1 0 0.631365 5.759526 11.977976 39 1 0 3.198181 4.975947 8.616875 40 1 0 1.519947 5.991119 7.106998 41 1 0 1.953042 8.699004 2.407873 42 1 0 0.431304 10.848254 -0.978514 43 1 0 -1.601419 11.486668 0.375914 44 1 0 -0.936849 11.087793 4.821852 45 1 0 -0.267378 10.104984 6.138394 46 1 0 -0.467648 6.501630 3.630257 47 1 0 -2.243833 6.498126 3.630608 48 1 0 -1.359634 7.417693 2.400603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901656 0.000000 3 F 8.709329 5.418599 0.000000 4 O 4.641141 4.239688 4.787303 0.000000 5 N 5.433913 3.905069 5.598727 2.832281 0.000000 6 N 5.898242 5.202796 6.233031 3.089773 1.348178 7 N 7.620347 5.370776 5.629652 4.459253 2.189982 8 N 2.554003 5.257091 7.414085 2.770295 4.352624 9 N 9.344911 12.687720 13.173542 9.028942 10.138799 10 C 7.184136 5.875209 6.198129 4.046068 2.079071 11 C 6.598791 4.061615 5.210112 3.770321 1.346013 12 C 4.085652 3.013894 5.819141 2.420359 1.442511 13 C 4.031668 2.883624 4.877008 1.400148 2.493026 14 C 2.843871 3.000404 5.875475 2.435083 3.840394 15 C 3.711513 3.808843 5.599282 2.947339 5.045107 16 C 1.736448 4.218518 7.160355 2.934614 4.249274 17 C 1.714087 6.321727 9.526530 4.985435 5.902437 18 C 2.541528 6.339239 8.782715 4.083282 5.313861 19 C 8.186151 11.570012 12.269395 7.992920 9.137469 20 C 3.980888 7.624484 9.485363 4.762236 6.019672 21 C 4.698048 8.712641 10.840033 6.085013 7.014320 22 C 6.071686 9.939530 11.639689 6.972536 7.922995 23 C 6.761576 10.210327 11.226576 6.778000 7.968478 24 C 6.292127 9.303404 9.923860 5.619788 7.106035 25 C 4.977203 7.982944 8.982711 4.480955 6.082982 26 C 5.257182 2.374141 3.622492 2.353349 3.021406 27 C 6.417863 3.623481 2.345986 2.642535 3.657955 28 C 7.586497 4.078028 1.340571 4.027830 4.679474 29 C 7.828666 3.615722 2.348721 4.939748 5.158624 30 C 6.912844 2.342964 3.606013 4.791179 4.726314 31 C 5.592738 1.354142 4.064707 3.680557 3.695918 32 H 7.961101 6.950380 6.861819 4.775895 3.120952 33 H 6.798897 3.462954 4.967636 4.248083 2.136346 34 H 4.122082 4.778298 5.735569 0.975523 3.190210 35 H 2.839540 2.279717 6.221154 3.353232 4.117905 36 H 2.449805 7.231817 10.606092 6.049587 6.827349 37 H 4.422263 8.719355 11.365582 6.585871 7.265896 38 H 6.770439 10.801657 12.687796 7.994673 8.773029 39 H 7.117838 9.746532 9.766797 5.807377 7.433620 40 H 4.918701 7.363478 7.973292 3.628496 5.583155 41 H 6.557683 4.511516 2.590955 2.242225 3.760580 42 H 8.862555 4.504175 2.591337 5.983530 6.127754 43 H 7.351065 2.553849 4.506420 5.760533 5.459339 44 H 4.162726 2.308304 6.127651 3.357572 2.073789 45 H 3.486195 3.832180 6.766169 2.730982 2.038707 46 H 4.206917 4.648307 5.474958 2.605610 5.158910 47 H 3.462484 4.391749 6.574390 3.931256 5.951928 48 H 4.606000 3.473784 4.880474 3.346008 5.255647 6 7 8 9 10 6 N 0.000000 7 N 2.261846 0.000000 8 N 4.401681 6.393229 0.000000 9 N 9.135181 11.198897 7.629918 0.000000 10 C 1.320578 1.357089 5.689649 9.883934 0.000000 11 C 2.202409 1.319391 5.639859 11.295444 2.083482 12 C 2.425709 3.598167 3.365705 10.038972 3.464550 13 C 3.299931 4.399595 2.968794 10.013267 4.284856 14 C 4.597854 5.886212 2.477541 10.049451 5.714422 15 C 5.728378 6.913582 3.172350 10.360835 6.766067 16 C 4.680747 6.408066 1.303365 8.889887 5.951566 17 C 5.982081 8.010936 2.305003 7.756615 7.298669 18 C 5.191626 7.326082 1.377296 6.860118 6.492752 19 C 8.197918 10.323130 6.484426 1.161987 9.033024 20 C 5.574696 7.813339 2.460874 5.391271 6.786915 21 C 6.482753 8.740796 3.729686 4.829393 7.651695 22 C 7.208128 9.456668 4.874282 3.507112 8.264289 23 C 7.139303 9.335325 5.086854 2.591493 8.096590 24 C 6.320524 8.467826 4.248337 3.511905 7.277718 25 C 5.486511 7.667925 2.867693 4.833945 6.582028 26 C 4.048476 4.373552 4.426678 11.352711 4.673376 27 C 4.428053 4.464381 5.187262 11.527346 4.796046 28 C 5.519887 5.052362 6.536889 12.843275 5.655789 29 C 6.211569 5.531147 7.208039 13.928688 6.338420 30 C 5.947779 5.453635 6.686281 13.794386 6.245489 31 C 4.934679 4.896758 5.359756 12.571858 5.463756 32 H 2.099363 2.149214 6.302849 9.568231 1.081604 33 H 3.231153 2.146979 6.141947 12.246406 3.143836 34 H 3.200316 4.959820 1.934356 8.168269 4.322590 35 H 5.079619 6.136679 3.321229 10.944935 6.140279 36 H 6.849784 8.902299 3.348332 7.710128 8.151156 37 H 6.847772 9.068483 4.069666 5.633042 8.045270 38 H 8.037797 10.269831 5.833559 3.485598 9.062920 39 H 6.586693 8.610198 4.889127 3.494817 7.418701 40 H 5.080609 7.148640 2.519184 5.649798 6.151118 41 H 4.210086 4.506394 4.931893 10.722265 4.582089 42 H 7.160951 6.259388 8.281819 14.931600 7.167057 43 H 6.743285 6.136099 7.445305 14.704045 7.018691 44 H 3.253155 3.964460 4.086545 10.974604 4.115027 45 H 2.502164 4.182220 2.752523 9.217073 3.735394 46 H 5.619661 6.924891 2.990344 9.635448 6.635844 47 H 6.623531 7.907010 3.469275 10.535639 7.725582 48 H 6.083753 6.930931 4.179422 11.324543 6.979919 11 12 13 14 15 11 C 0.000000 12 C 2.523406 0.000000 13 C 3.368212 1.552460 0.000000 14 C 4.787655 2.543224 1.563913 0.000000 15 C 5.874858 3.914339 2.558122 1.532849 0.000000 16 C 5.438070 2.964413 2.519178 1.503007 2.479278 17 C 7.200331 4.781631 4.813860 3.912240 4.670464 18 C 6.648407 4.376424 4.267243 3.668657 4.345566 19 C 10.333330 8.960802 8.928409 8.918008 9.259454 20 C 7.354166 5.355536 5.280321 4.931336 5.476628 21 C 8.346154 6.398652 6.525154 6.143163 6.766392 22 C 9.220877 7.478567 7.592096 7.341036 7.881219 23 C 9.216187 7.670224 7.627587 7.540508 7.930212 24 C 8.325553 6.824740 6.595821 6.595678 6.868639 25 C 7.351902 5.625581 5.339751 5.233816 5.559103 26 C 3.296478 2.513333 1.523357 2.534075 2.995953 27 C 3.694398 3.578123 2.531437 3.620356 3.664006 28 C 4.364347 4.718461 3.806241 4.768109 4.659329 29 C 4.690000 5.077287 4.349197 5.121527 5.098947 30 C 4.376988 4.390562 3.847635 4.419642 4.640118 31 C 3.687115 3.107919 2.561707 3.122160 3.617109 32 H 3.127823 4.450526 5.212400 6.616597 7.616112 33 H 1.081282 2.861102 3.565470 4.863982 5.893920 34 H 4.330736 2.643805 1.921360 2.489944 3.086263 35 H 4.917916 2.740616 2.167855 1.093967 2.155333 36 H 8.122302 5.740779 5.873499 4.948643 5.669566 37 H 8.594080 6.550718 6.815558 6.308448 7.043925 38 H 10.061170 8.341014 8.554724 8.273066 8.860893 39 H 8.570259 7.282395 6.938160 7.072563 7.211419 40 H 6.797150 5.135542 4.620779 4.607795 4.785965 41 H 3.964437 3.815576 2.721410 3.860799 3.815957 42 H 5.522645 6.124962 5.432982 6.172897 6.064152 43 H 5.036011 5.071590 4.696664 5.093973 5.353370 44 H 2.734412 1.091694 2.187215 2.819873 4.228627 45 H 3.303534 1.091685 2.177033 2.726409 4.169698 46 H 6.038557 4.212645 2.775428 2.166163 1.092317 47 H 6.833556 4.710246 3.511233 2.172218 1.093145 48 H 5.860331 4.238012 2.825470 2.173081 1.092777 16 17 18 19 20 16 C 0.000000 17 C 2.431701 0.000000 18 C 2.227595 1.370952 0.000000 19 C 7.736729 6.608984 5.698146 0.000000 20 C 3.594380 2.534641 1.468969 4.229298 0.000000 21 C 4.719611 3.027986 2.501634 3.716962 1.401745 22 C 5.975304 4.404810 3.772531 2.451610 2.423059 23 C 6.323468 5.204629 4.268652 1.429512 2.799788 24 C 5.539855 4.940637 3.761803 2.452692 2.422940 25 C 4.156590 3.760795 2.484568 3.718745 1.401072 26 C 3.860198 6.241003 5.753195 10.295761 6.762392 27 C 4.870311 7.235003 6.554070 10.534960 7.372933 28 C 6.124886 8.527108 7.906777 11.871401 8.753066 29 C 6.572933 8.982632 8.549829 12.917358 9.546925 30 C 5.866677 8.209294 7.958886 12.732584 9.091275 31 C 4.524457 6.847126 6.605443 11.489675 7.761566 32 H 6.731182 7.886578 6.993306 8.810917 7.074117 33 H 5.725027 7.628597 7.207365 11.255420 8.060286 34 H 2.447506 4.196289 3.180471 7.105478 3.787921 35 H 2.118829 4.259567 4.329669 9.800109 5.699492 36 H 3.490772 1.080465 2.213844 6.603038 2.937658 37 H 4.825584 2.740719 2.727725 4.582928 2.161455 38 H 6.864247 5.069843 4.647644 2.671498 3.407072 39 H 6.182481 5.880115 4.631861 2.673907 3.406746 40 H 3.775850 4.029770 2.683378 4.593923 2.150217 41 H 4.888247 7.134151 6.277141 9.772694 6.909507 42 H 7.637754 10.049780 9.626827 13.935943 10.617878 43 H 6.510674 8.767366 8.658585 13.624258 9.865596 44 H 3.388131 5.145202 5.009356 9.880912 6.127502 45 H 2.545136 3.913124 3.524787 8.125012 4.471162 46 H 2.764197 4.797215 4.188672 8.571002 5.084325 47 H 2.690179 4.480460 4.393009 9.426189 5.577696 48 H 3.434039 5.703983 5.401886 10.238937 6.524865 21 22 23 24 25 21 C 0.000000 22 C 1.384609 0.000000 23 C 2.410578 1.401459 0.000000 24 C 2.787220 2.424824 1.400448 0.000000 25 C 2.413270 2.787870 2.410999 1.385705 0.000000 26 C 8.033712 9.076289 9.033847 7.926274 6.714413 27 C 8.703399 9.612928 9.371355 8.150725 7.064221 28 C 10.086403 10.996567 10.731483 9.489518 8.426950 29 C 10.843406 11.853233 11.714916 10.527966 9.384169 30 C 10.322117 11.431522 11.455780 10.363383 9.131177 31 C 8.967274 10.100164 10.184982 9.144328 7.880764 32 H 7.843951 8.287421 8.017134 7.256264 6.754012 33 H 9.082430 10.040535 10.089347 9.178596 8.125779 34 H 5.115925 6.007728 5.853069 4.735363 3.545734 35 H 6.799835 8.069588 8.399429 7.542185 6.167252 36 H 2.929982 4.249477 5.271172 5.282693 4.286744 37 H 1.085281 2.133457 3.389134 3.872242 3.401473 38 H 2.147843 1.084697 2.156681 3.406599 3.872527 39 H 3.871968 3.406930 2.155960 1.084760 2.148466 40 H 3.394694 3.872107 3.394976 2.143896 1.084262 41 H 8.257774 9.052667 8.679714 7.407154 6.421887 42 H 11.921127 12.920051 12.753156 11.545831 10.423767 43 H 11.049585 12.211203 12.318868 11.272709 10.007946 44 H 7.092136 8.249549 8.561865 7.783432 6.547649 45 H 5.412043 6.514295 6.815016 6.095046 4.903109 46 H 6.440281 7.426241 7.304848 6.147390 4.917949 47 H 6.774682 7.928984 8.082886 7.117413 5.806894 48 H 7.829408 8.931526 8.932026 7.819369 6.537733 26 27 28 29 30 26 C 0.000000 27 C 1.394830 0.000000 28 C 2.408691 1.386269 0.000000 29 C 2.825988 2.428816 1.385964 0.000000 30 C 2.443708 2.786432 2.383100 1.390770 0.000000 31 C 1.395788 2.380492 2.724161 2.395124 1.384780 32 H 5.649266 5.639458 6.474804 7.245905 7.254193 33 H 3.118303 3.600286 4.009589 4.030693 3.594802 34 H 3.193889 3.608204 4.993339 5.874960 5.632476 35 H 2.758631 4.037054 4.994162 5.048680 4.095306 36 H 7.295087 8.311069 9.597885 10.022542 9.204412 37 H 8.334144 9.144756 10.514170 11.157000 10.511299 38 H 10.054835 10.636773 12.022367 12.849430 12.381658 39 H 8.151553 8.191569 9.476896 10.608251 10.585335 40 H 5.894320 6.128031 7.468670 8.475303 8.314306 41 H 2.145929 1.082845 2.148934 3.405185 3.869204 42 H 3.909879 3.404547 2.146860 1.084118 2.164890 43 H 3.410762 3.870358 3.381313 2.164986 1.084482 44 H 2.729283 3.974209 4.910191 4.964978 4.033595 45 H 3.459041 4.487448 5.711257 6.130962 5.425194 46 H 3.318552 3.651126 4.735872 5.442099 5.224553 47 H 4.006342 4.726096 5.641276 5.963748 5.410335 48 H 2.663948 3.189189 3.929074 4.239503 3.853171 31 32 33 34 35 31 C 0.000000 32 H 6.506423 0.000000 33 H 3.105573 4.159268 0.000000 34 H 4.432256 4.953976 4.908737 0.000000 35 H 2.823941 7.116338 4.793840 3.491038 0.000000 36 H 7.844607 8.687464 8.557916 5.237768 5.203226 37 H 9.133726 8.303266 9.267967 5.644305 6.811772 38 H 11.034637 9.041869 10.886162 7.031578 8.939241 39 H 9.442923 7.309870 9.445148 5.021700 8.081482 40 H 7.122734 6.394567 7.528934 2.758613 5.624226 41 H 3.368436 5.283811 4.144666 3.166430 4.518384 42 H 3.389596 8.032296 4.797793 6.928742 6.056239 43 H 2.135067 8.047168 4.122739 6.553471 4.566486 44 H 2.793103 5.150499 2.702414 3.632908 2.571146 45 H 4.098549 4.581895 3.798378 2.545962 3.018111 46 H 4.246255 7.379194 6.209501 2.660303 3.061659 47 H 4.429963 8.570491 6.824950 3.897559 2.518066 48 H 3.068300 7.875640 5.715004 3.756258 2.475599 36 37 38 39 40 36 H 0.000000 37 H 2.310926 0.000000 38 H 4.711495 2.459433 0.000000 39 H 6.297026 4.956948 4.301108 0.000000 40 H 4.757514 4.297302 4.956776 2.475232 0.000000 41 H 8.211137 8.810247 10.098228 7.345966 5.440771 42 H 11.085707 12.240344 13.921415 11.584951 9.494862 43 H 9.712952 11.155113 13.129863 11.547255 9.233173 44 H 6.037824 7.103645 9.058688 8.297911 6.101952 45 H 4.819885 5.512235 7.334266 6.667832 4.588748 46 H 5.808343 6.876246 8.452393 6.374352 4.037188 47 H 5.370548 6.961619 8.859506 7.536273 5.148630 48 H 6.700165 8.108668 9.921676 8.085656 5.698881 41 42 43 44 45 41 H 0.000000 42 H 4.289823 0.000000 43 H 4.953193 2.524680 0.000000 44 H 4.459269 5.964349 4.512995 0.000000 45 H 4.563314 7.189645 6.074117 1.774088 0.000000 46 H 3.490332 6.398596 6.060263 4.761610 4.394886 47 H 4.894150 6.879242 5.990933 4.918568 4.817135 48 H 3.551849 5.137571 4.551306 4.417106 4.731346 46 47 48 46 H 0.000000 47 H 1.776188 0.000000 48 H 1.773939 1.772096 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311002 0.0725127 0.0655940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5423945041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.003375 0.000476 0.000141 Rot= 1.000000 0.000001 -0.000020 0.000089 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3520 3350. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3143 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129301 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000046644 0.000046512 2 9 0.000000074 0.000026210 -0.000037342 3 9 0.000030074 -0.000008495 -0.000014808 4 8 0.000053637 0.000031675 0.000049432 5 7 0.000076030 0.000051691 0.000028517 6 7 0.000019107 -0.000036361 0.000002595 7 7 0.000047760 0.000038737 -0.000033165 8 7 -0.000018537 -0.000056333 0.000035430 9 7 0.000096061 -0.000049862 -0.000039314 10 6 -0.000038720 0.000007950 0.000021039 11 6 0.000010399 0.000035431 -0.000033308 12 6 -0.000045238 0.000045868 0.000039673 13 6 0.000033893 -0.000000445 -0.000062858 14 6 -0.000124436 -0.000075472 0.000014285 15 6 -0.000009677 -0.000016265 -0.000019738 16 6 -0.000074234 -0.000040121 0.000013025 17 6 -0.000028945 -0.000026892 -0.000020592 18 6 -0.000016251 0.000024332 -0.000024361 19 6 -0.000193896 0.000099472 0.000095552 20 6 -0.000024794 0.000010129 -0.000009899 21 6 -0.000020309 0.000008139 0.000056912 22 6 -0.000032739 0.000003727 0.000080733 23 6 0.000091444 -0.000039655 -0.000091993 24 6 0.000029080 -0.000009570 -0.000040562 25 6 0.000062420 -0.000020475 -0.000037102 26 6 -0.000017612 0.000065376 -0.000011422 27 6 -0.000004977 0.000012839 -0.000004837 28 6 0.000003994 -0.000001001 0.000004872 29 6 -0.000041084 0.000016040 0.000027105 30 6 -0.000010221 0.000017603 -0.000019669 31 6 0.000004437 -0.000049673 -0.000037299 32 1 -0.000007109 -0.000002838 -0.000000326 33 1 0.000012231 0.000002464 0.000026600 34 1 0.000135364 -0.000008874 0.000011398 35 1 0.000011077 -0.000072651 0.000036539 36 1 -0.000009854 -0.000003873 -0.000000465 37 1 0.000011180 -0.000016945 0.000010091 38 1 -0.000018010 0.000005391 -0.000001579 39 1 0.000000239 0.000001904 -0.000019113 40 1 0.000006132 -0.000004743 0.000011178 41 1 0.000000014 -0.000009246 -0.000007083 42 1 0.000000668 0.000003761 -0.000008257 43 1 0.000007281 0.000000835 -0.000006223 44 1 0.000007139 -0.000031710 0.000030782 45 1 -0.000003012 0.000019511 -0.000050118 46 1 -0.000015071 -0.000012595 -0.000010159 47 1 0.000009614 0.000019355 -0.000003315 48 1 -0.000005577 -0.000000989 0.000002632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193896 RMS 0.000040627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358256 RMS 0.000050609 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= -6.35D-07 DEPred=-1.47D-06 R= 4.31D-01 Trust test= 4.31D-01 RLast= 1.14D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00233 0.00321 0.00415 0.00749 0.00928 Eigenvalues --- 0.01113 0.01168 0.01293 0.01560 0.01631 Eigenvalues --- 0.01714 0.01800 0.01829 0.02051 0.02076 Eigenvalues --- 0.02085 0.02141 0.02148 0.02168 0.02179 Eigenvalues --- 0.02183 0.02185 0.02198 0.02211 0.02214 Eigenvalues --- 0.02219 0.02236 0.02241 0.02251 0.02264 Eigenvalues --- 0.02268 0.02301 0.02383 0.02435 0.02516 Eigenvalues --- 0.02697 0.03165 0.04180 0.04491 0.05012 Eigenvalues --- 0.05368 0.05503 0.05582 0.05633 0.05899 Eigenvalues --- 0.06877 0.07046 0.07993 0.09551 0.12715 Eigenvalues --- 0.15466 0.15723 0.15917 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16020 0.16056 0.16243 0.17371 Eigenvalues --- 0.18693 0.19026 0.20330 0.21885 0.22016 Eigenvalues --- 0.22309 0.22817 0.23150 0.23409 0.23592 Eigenvalues --- 0.23825 0.23969 0.24549 0.24834 0.24987 Eigenvalues --- 0.24997 0.25006 0.25112 0.25180 0.25640 Eigenvalues --- 0.26754 0.27612 0.28834 0.29192 0.30216 Eigenvalues --- 0.30850 0.31191 0.33503 0.34423 0.34473 Eigenvalues --- 0.34537 0.34575 0.34629 0.34792 0.35331 Eigenvalues --- 0.35367 0.35419 0.35453 0.35485 0.35492 Eigenvalues --- 0.35633 0.35788 0.35856 0.35875 0.35976 Eigenvalues --- 0.36754 0.39354 0.41291 0.41755 0.42444 Eigenvalues --- 0.43008 0.43260 0.45516 0.45780 0.46727 Eigenvalues --- 0.46752 0.46944 0.47009 0.47380 0.47658 Eigenvalues --- 0.47853 0.48133 0.48994 0.50272 0.52227 Eigenvalues --- 0.52612 0.53816 0.54682 0.56554 0.59411 Eigenvalues --- 0.63098 0.64171 1.26749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.38605784D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.36687 0.27534 0.26220 -0.07783 3.00000 RFO-DIIS coefs: -0.92874 -0.64056 -0.39438 -0.86291 Iteration 1 RMS(Cart)= 0.00129960 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28141 0.00003 0.00044 -0.00051 -0.00007 3.28134 R2 3.23915 -0.00004 -0.00008 0.00006 -0.00002 3.23913 R3 2.55896 -0.00001 -0.00005 0.00008 0.00003 2.55898 R4 2.53331 0.00003 -0.00002 -0.00003 -0.00005 2.53327 R5 2.64590 0.00015 0.00015 -0.00011 0.00004 2.64593 R6 1.84347 -0.00001 -0.00028 0.00035 0.00007 1.84355 R7 2.54769 0.00000 0.00015 -0.00018 -0.00002 2.54766 R8 2.54360 0.00007 0.00004 0.00000 0.00005 2.54364 R9 2.72595 0.00016 0.00018 -0.00014 0.00003 2.72599 R10 2.49553 0.00000 -0.00005 0.00007 0.00002 2.49555 R11 2.56453 0.00002 0.00005 -0.00004 0.00000 2.56453 R12 2.49329 0.00002 0.00003 -0.00003 0.00000 2.49329 R13 2.46300 0.00002 -0.00014 0.00018 0.00004 2.46304 R14 2.60271 0.00001 0.00003 -0.00005 -0.00002 2.60269 R15 2.19584 0.00006 0.00003 -0.00003 0.00001 2.19584 R16 2.04394 -0.00001 0.00000 0.00000 0.00000 2.04394 R17 2.04333 -0.00003 -0.00004 0.00002 -0.00001 2.04331 R18 2.93372 0.00011 0.00019 -0.00009 0.00011 2.93383 R19 2.06300 -0.00003 -0.00008 0.00004 -0.00004 2.06297 R20 2.06298 -0.00005 -0.00008 0.00007 -0.00002 2.06297 R21 2.95537 0.00036 0.00030 -0.00000 0.00030 2.95567 R22 2.87873 0.00013 0.00017 0.00004 0.00021 2.87894 R23 2.89666 0.00002 -0.00001 0.00003 0.00003 2.89669 R24 2.84027 0.00010 0.00000 0.00001 0.00001 2.84028 R25 2.06730 -0.00006 -0.00004 -0.00002 -0.00006 2.06724 R26 2.06418 -0.00001 -0.00002 0.00002 0.00000 2.06418 R27 2.06575 -0.00002 -0.00002 -0.00001 -0.00003 2.06572 R28 2.06505 -0.00000 0.00000 0.00000 0.00000 2.06505 R29 2.59072 0.00001 0.00002 0.00000 0.00002 2.59074 R30 2.04178 0.00001 0.00001 -0.00001 0.00001 2.04179 R31 2.77595 0.00002 0.00002 -0.00002 -0.00000 2.77595 R32 2.70139 -0.00005 -0.00008 0.00003 -0.00005 2.70134 R33 2.64891 0.00007 0.00006 -0.00000 0.00006 2.64897 R34 2.64764 0.00007 0.00010 -0.00004 0.00006 2.64770 R35 2.61653 -0.00002 0.00001 -0.00005 -0.00004 2.61649 R36 2.05088 -0.00001 -0.00001 0.00000 -0.00001 2.05088 R37 2.64837 0.00006 0.00006 0.00001 0.00007 2.64844 R38 2.04978 0.00000 -0.00000 0.00001 0.00001 2.04979 R39 2.64646 0.00005 0.00007 -0.00004 0.00004 2.64650 R40 2.61860 -0.00002 -0.00003 0.00000 -0.00003 2.61858 R41 2.04990 0.00001 0.00001 0.00001 0.00002 2.04992 R42 2.04896 -0.00001 -0.00001 0.00000 -0.00000 2.04895 R43 2.63585 0.00002 0.00008 -0.00007 0.00001 2.63586 R44 2.63766 0.00006 0.00000 0.00006 0.00006 2.63772 R45 2.61967 0.00001 -0.00000 0.00004 0.00003 2.61970 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61909 0.00002 0.00006 -0.00005 0.00001 2.61911 R48 2.62817 -0.00003 -0.00007 0.00005 -0.00003 2.62815 R49 2.04869 0.00001 0.00002 -0.00001 0.00001 2.04870 R50 2.61685 0.00001 0.00005 -0.00006 -0.00001 2.61685 R51 2.04937 -0.00000 -0.00001 0.00001 0.00000 2.04938 A1 1.56405 0.00002 -0.00010 0.00010 0.00001 1.56405 A2 1.86019 0.00023 0.00050 -0.00008 0.00043 1.86062 A3 1.91399 -0.00002 -0.00012 0.00005 -0.00007 1.91392 A4 2.10657 -0.00004 -0.00056 0.00069 0.00013 2.10670 A5 2.26184 0.00006 0.00064 -0.00067 -0.00004 2.26180 A6 1.78619 0.00000 0.00013 -0.00001 0.00011 1.78630 A7 1.78420 -0.00003 0.00007 -0.00000 0.00007 1.78426 A8 1.96125 -0.00001 -0.00014 0.00009 -0.00005 1.96120 A9 2.01192 0.00003 -0.00010 -0.00001 -0.00011 2.01181 A10 2.12095 -0.00002 0.00008 -0.00003 0.00004 2.12100 A11 2.15029 -0.00001 0.00002 0.00005 0.00007 2.15035 A12 1.92847 0.00001 0.00002 -0.00002 -0.00000 1.92847 A13 2.14581 -0.00000 -0.00004 -0.00001 -0.00006 2.14575 A14 2.20888 -0.00001 0.00003 0.00004 0.00006 2.20894 A15 1.96597 0.00005 -0.00011 0.00016 0.00005 1.96602 A16 1.90327 -0.00000 0.00047 -0.00038 0.00010 1.90337 A17 1.85520 -0.00002 -0.00032 0.00039 0.00007 1.85527 A18 1.92699 -0.00000 0.00013 -0.00017 -0.00005 1.92694 A19 1.91304 -0.00002 -0.00004 -0.00003 -0.00007 1.91297 A20 1.89700 -0.00001 -0.00015 0.00005 -0.00010 1.89690 A21 1.92004 -0.00009 -0.00013 -0.00004 -0.00017 1.91987 A22 1.92608 0.00012 -0.00010 0.00028 0.00017 1.92625 A23 1.86996 -0.00002 -0.00001 0.00010 0.00009 1.87004 A24 1.90920 0.00004 0.00017 -0.00013 0.00004 1.90924 A25 1.91276 0.00003 0.00005 -0.00013 -0.00008 1.91268 A26 1.92555 -0.00009 0.00003 -0.00009 -0.00006 1.92549 A27 1.94410 -0.00005 -0.00001 0.00002 0.00001 1.94411 A28 1.92746 0.00023 0.00021 -0.00014 0.00007 1.92753 A29 1.88484 -0.00005 0.00010 -0.00007 0.00003 1.88487 A30 1.91115 -0.00008 0.00018 -0.00007 0.00010 1.91125 A31 1.90468 0.00003 -0.00015 0.00010 -0.00005 1.90462 A32 1.89054 -0.00008 -0.00033 0.00017 -0.00016 1.89037 A33 1.92118 0.00003 0.00014 -0.00013 0.00001 1.92119 A34 1.92869 -0.00002 -0.00012 0.00012 -0.00000 1.92868 A35 1.93026 -0.00000 -0.00006 0.00006 -0.00000 1.93026 A36 1.89764 -0.00001 0.00004 -0.00005 0.00000 1.89764 A37 1.89458 -0.00001 0.00007 -0.00007 -0.00001 1.89458 A38 1.89064 0.00000 -0.00007 0.00007 -0.00000 1.89064 A39 1.98191 -0.00002 0.00008 -0.00004 0.00003 1.98195 A40 2.14001 -0.00011 -0.00075 0.00098 0.00022 2.14023 A41 2.16099 0.00013 0.00070 -0.00092 -0.00023 2.16076 A42 1.92764 -0.00001 0.00000 -0.00002 -0.00002 1.92762 A43 2.10818 -0.00000 0.00014 -0.00018 -0.00003 2.10814 A44 2.24706 0.00001 -0.00014 0.00021 0.00007 2.24713 A45 1.98984 0.00002 0.00017 -0.00014 0.00002 1.98987 A46 2.08810 -0.00000 -0.00004 -0.00000 -0.00004 2.08805 A47 2.20513 -0.00001 -0.00012 0.00014 0.00001 2.20515 A48 2.11592 -0.00001 0.00001 -0.00002 -0.00001 2.11591 A49 2.09273 -0.00001 -0.00007 0.00005 -0.00002 2.09271 A50 2.07453 0.00001 0.00006 -0.00003 0.00003 2.07456 A51 2.10883 -0.00000 -0.00003 0.00003 -0.00001 2.10882 A52 2.09739 0.00002 0.00002 0.00004 0.00005 2.09744 A53 2.07680 -0.00002 0.00002 -0.00006 -0.00004 2.07676 A54 2.09118 -0.00003 -0.00005 0.00002 -0.00003 2.09115 A55 2.10119 -0.00001 -0.00003 0.00001 -0.00002 2.10117 A56 2.09078 0.00003 0.00008 -0.00004 0.00005 2.09082 A57 2.09422 -0.00007 -0.00008 0.00001 -0.00007 2.09415 A58 2.09699 0.00002 -0.00004 0.00006 0.00003 2.09702 A59 2.09197 0.00005 0.00012 -0.00007 0.00005 2.09202 A60 2.09168 -0.00002 -0.00008 0.00006 -0.00002 2.09166 A61 2.09100 0.00003 0.00008 -0.00003 0.00004 2.09104 A62 2.10050 -0.00001 0.00001 -0.00003 -0.00002 2.10048 A63 2.10813 -0.00001 -0.00000 -0.00002 -0.00002 2.10811 A64 2.08140 0.00001 -0.00006 0.00010 0.00004 2.08144 A65 2.09364 -0.00001 0.00006 -0.00008 -0.00002 2.09361 A66 2.09907 -0.00005 0.00004 -0.00008 -0.00004 2.09903 A67 2.14043 0.00010 0.00007 0.00004 0.00011 2.14054 A68 2.04354 -0.00005 -0.00009 0.00003 -0.00007 2.04347 A69 2.09466 0.00003 0.00008 -0.00004 0.00004 2.09470 A70 2.08544 -0.00001 0.00004 -0.00010 -0.00006 2.08538 A71 2.10307 -0.00002 -0.00011 0.00014 0.00002 2.10309 A72 2.07167 -0.00000 0.00003 -0.00000 0.00003 2.07170 A73 2.07600 0.00001 0.00003 -0.00002 0.00000 2.07600 A74 2.13552 -0.00000 -0.00006 0.00003 -0.00003 2.13549 A75 2.06365 0.00001 0.00003 0.00000 0.00003 2.06368 A76 2.09834 -0.00000 -0.00005 0.00002 -0.00003 2.09831 A77 2.12119 -0.00000 0.00002 -0.00002 0.00000 2.12119 A78 2.08210 -0.00000 -0.00000 -0.00002 -0.00002 2.08208 A79 2.12084 -0.00001 -0.00000 -0.00000 -0.00000 2.12084 A80 2.08024 0.00001 0.00000 0.00002 0.00003 2.08027 A81 2.08359 0.00004 0.00006 -0.00003 0.00003 2.08362 A82 2.05270 -0.00007 -0.00011 0.00002 -0.00008 2.05261 A83 2.14689 0.00003 0.00005 0.00000 0.00005 2.14695 A84 3.13775 0.00021 0.00183 0.00158 0.00340 3.14115 A85 3.14336 0.00001 0.00060 -0.00162 -0.00102 3.14234 D1 0.00063 -0.00002 -0.00016 -0.00107 -0.00122 -0.00059 D2 3.11821 -0.00003 -0.00025 -0.00012 -0.00038 3.11783 D3 0.00655 0.00002 0.00012 0.00105 0.00116 0.00771 D4 -3.11056 0.00001 0.00011 0.00033 0.00045 -3.11011 D5 1.23633 0.00000 -0.00445 0.00505 0.00060 1.23693 D6 -0.87193 -0.00007 -0.00450 0.00505 0.00055 -0.87138 D7 -2.96880 -0.00003 -0.00447 0.00493 0.00046 -2.96834 D8 0.00354 0.00001 0.00025 0.00003 0.00027 0.00381 D9 3.10681 0.00001 -0.00114 0.00183 0.00070 3.10751 D10 -0.00516 -0.00000 -0.00025 0.00032 0.00006 -0.00509 D11 -3.13900 0.00000 0.00027 -0.00045 -0.00018 -3.13918 D12 -3.10399 -0.00000 0.00131 -0.00173 -0.00041 -3.10440 D13 0.04536 0.00000 0.00183 -0.00249 -0.00066 0.04470 D14 -1.58539 0.00002 -0.00105 0.00174 0.00069 -1.58470 D15 2.55211 -0.00001 -0.00148 0.00213 0.00065 2.55276 D16 0.50991 0.00001 -0.00138 0.00206 0.00068 0.51059 D17 1.50937 0.00002 -0.00275 0.00397 0.00121 1.51058 D18 -0.63631 -0.00000 -0.00319 0.00435 0.00117 -0.63515 D19 -2.67852 0.00001 -0.00308 0.00428 0.00120 -2.67732 D20 -0.00091 -0.00001 -0.00017 -0.00037 -0.00054 -0.00145 D21 3.13300 0.00000 -0.00011 0.00016 0.00005 3.13306 D22 -0.00204 0.00001 0.00003 0.00055 0.00058 -0.00146 D23 -3.13581 -0.00000 -0.00004 0.00001 -0.00003 -3.13584 D24 0.00422 -0.00000 0.00014 -0.00050 -0.00036 0.00386 D25 3.13772 -0.00001 -0.00041 0.00030 -0.00011 3.13760 D26 -0.00768 0.00001 0.00015 0.00078 0.00093 -0.00675 D27 -3.12493 0.00003 0.00029 -0.00022 0.00007 -3.12486 D28 0.01304 0.00000 -0.00006 0.00006 -0.00001 0.01303 D29 3.13929 -0.00000 -0.00003 -0.00023 -0.00026 3.13903 D30 0.90148 -0.00008 -0.00081 0.00090 0.00009 0.90157 D31 3.01986 0.00005 -0.00092 0.00114 0.00022 3.02008 D32 -1.15018 -0.00001 -0.00075 0.00087 0.00012 -1.15006 D33 3.03384 -0.00005 -0.00018 0.00039 0.00021 3.03406 D34 -1.13096 0.00008 -0.00029 0.00064 0.00035 -1.13062 D35 0.98218 0.00002 -0.00012 0.00037 0.00025 0.98243 D36 -1.16012 -0.00007 -0.00031 0.00033 0.00002 -1.16010 D37 0.95826 0.00006 -0.00042 0.00057 0.00015 0.95841 D38 3.07140 -0.00001 -0.00025 0.00030 0.00005 3.07146 D39 -1.04352 -0.00001 -0.00086 0.00070 -0.00016 -1.04367 D40 1.08415 0.00000 -0.00050 0.00053 0.00003 1.08418 D41 -3.13476 0.00001 -0.00072 0.00061 -0.00011 -3.13487 D42 3.12495 -0.00001 -0.00073 0.00065 -0.00008 3.12486 D43 -1.03058 0.00001 -0.00038 0.00048 0.00010 -1.03047 D44 1.03371 0.00001 -0.00060 0.00056 -0.00004 1.03367 D45 1.01959 -0.00002 -0.00092 0.00094 0.00002 1.01961 D46 -3.13594 -0.00000 -0.00056 0.00077 0.00021 -3.13573 D47 -1.07165 0.00001 -0.00078 0.00085 0.00007 -1.07159 D48 -0.01933 0.00006 -0.00192 0.00180 -0.00012 -0.01945 D49 3.14122 0.00006 -0.00241 0.00209 -0.00032 3.14090 D50 2.06341 -0.00004 -0.00206 0.00175 -0.00031 2.06310 D51 -1.05922 -0.00005 -0.00254 0.00203 -0.00051 -1.05973 D52 -2.11654 -0.00002 -0.00180 0.00146 -0.00035 -2.11689 D53 1.04401 -0.00003 -0.00229 0.00174 -0.00055 1.04346 D54 1.00122 0.00010 0.00077 -0.00074 0.00003 1.00125 D55 3.09750 0.00010 0.00085 -0.00081 0.00004 3.09754 D56 -1.09226 0.00008 0.00064 -0.00061 0.00003 -1.09222 D57 -1.13586 -0.00010 0.00039 -0.00053 -0.00013 -1.13599 D58 0.96042 -0.00010 0.00047 -0.00060 -0.00013 0.96030 D59 3.05385 -0.00011 0.00026 -0.00039 -0.00013 3.05371 D60 3.08068 0.00002 0.00079 -0.00075 0.00004 3.08072 D61 -1.10622 0.00002 0.00086 -0.00082 0.00004 -1.10618 D62 0.98720 0.00001 0.00066 -0.00062 0.00004 0.98724 D63 2.36483 -0.00002 0.00164 -0.00352 -0.00188 2.36295 D64 -0.80326 -0.00004 0.00152 -0.00245 -0.00094 -0.80420 D65 -1.77138 0.00001 0.00188 -0.00363 -0.00175 -1.77313 D66 1.34372 -0.00001 0.00176 -0.00257 -0.00081 1.34291 D67 0.30404 -0.00005 0.00160 -0.00345 -0.00185 0.30218 D68 -2.86406 -0.00006 0.00148 -0.00239 -0.00091 -2.86497 D69 -0.01230 -0.00002 -0.00006 -0.00086 -0.00091 -0.01321 D70 -3.13734 -0.00002 -0.00009 -0.00055 -0.00064 -3.13798 D71 3.10232 -0.00000 -0.00005 -0.00008 -0.00013 3.10219 D72 -0.02272 0.00000 -0.00009 0.00023 0.00014 -0.02258 D73 2.86973 0.00001 -0.00142 0.00229 0.00087 2.87060 D74 -0.27441 0.00001 -0.00137 0.00224 0.00087 -0.27354 D75 -0.28926 0.00000 -0.00138 0.00196 0.00058 -0.28868 D76 2.84978 0.00000 -0.00133 0.00191 0.00058 2.85036 D77 3.12749 0.00000 -0.00002 0.00003 0.00001 3.12750 D78 -0.03433 0.00000 -0.00002 0.00009 0.00007 -0.03426 D79 -0.01157 0.00000 -0.00007 0.00008 0.00001 -0.01157 D80 3.10979 0.00000 -0.00007 0.00014 0.00007 3.10986 D81 -3.13059 -0.00000 0.00000 -0.00001 -0.00001 -3.13060 D82 0.00356 -0.00000 0.00003 -0.00003 -0.00001 0.00355 D83 0.00851 -0.00000 0.00005 -0.00006 -0.00001 0.00850 D84 -3.14053 -0.00000 0.00008 -0.00008 -0.00001 -3.14053 D85 0.00630 0.00000 0.00007 -0.00008 -0.00001 0.00628 D86 3.13813 0.00000 0.00001 0.00003 0.00004 3.13817 D87 -3.11530 -0.00000 0.00006 -0.00014 -0.00008 -3.11538 D88 0.01653 -0.00000 0.00001 -0.00003 -0.00002 0.01651 D89 3.14064 -0.00000 -0.00009 0.00016 0.00007 3.14071 D90 0.00217 -0.00000 -0.00004 0.00006 0.00002 0.00219 D91 0.00875 -0.00000 -0.00003 0.00005 0.00001 0.00877 D92 -3.12972 -0.00000 0.00002 -0.00005 -0.00003 -3.12975 D93 3.13953 0.00000 0.00007 -0.00013 -0.00007 3.13946 D94 0.00087 0.00000 0.00007 -0.00012 -0.00006 0.00082 D95 -0.00519 0.00000 0.00002 -0.00004 -0.00002 -0.00521 D96 3.13934 0.00000 0.00002 -0.00002 -0.00001 3.13933 D97 -0.00023 0.00000 -0.00002 0.00003 0.00001 -0.00022 D98 -3.13432 -0.00000 -0.00005 0.00006 0.00001 -3.13431 D99 3.13841 0.00000 -0.00002 0.00002 0.00000 3.13842 D100 0.00432 -0.00000 -0.00005 0.00005 0.00000 0.00432 D101 -3.12438 -0.00000 -0.00009 0.00002 -0.00008 -3.12446 D102 0.01298 0.00000 -0.00014 0.00009 -0.00005 0.01293 D103 -0.00072 0.00001 0.00037 -0.00025 0.00012 -0.00061 D104 3.13664 0.00001 0.00032 -0.00018 0.00014 3.13678 D105 -0.01502 0.00001 -0.00006 0.00019 0.00012 -0.01490 D106 3.12379 -0.00000 0.00007 -0.00002 0.00005 3.12384 D107 -3.13822 0.00000 -0.00054 0.00047 -0.00007 -3.13829 D108 0.00059 -0.00001 -0.00041 0.00026 -0.00015 0.00044 D109 -3.14127 -0.00000 -0.00011 0.00010 -0.00001 -3.14128 D110 0.00044 -0.00000 -0.00013 0.00012 -0.00001 0.00043 D111 0.00460 -0.00000 -0.00008 0.00003 -0.00004 0.00456 D112 -3.13688 -0.00001 -0.00009 0.00005 -0.00004 -3.13692 D113 -3.14145 -0.00000 -0.00011 0.00005 -0.00007 -3.14152 D114 -0.00074 -0.00000 -0.00001 0.00001 -0.00000 -0.00074 D115 0.00003 -0.00000 -0.00010 0.00003 -0.00007 -0.00004 D116 3.14074 -0.00000 0.00000 -0.00001 -0.00001 3.14074 D117 -0.00018 0.00000 0.00006 -0.00003 0.00004 -0.00014 D118 -3.14078 -0.00000 0.00014 -0.00008 0.00006 -3.14072 D119 -3.14088 -0.00000 -0.00004 0.00001 -0.00002 -3.14090 D120 0.00170 -0.00000 0.00004 -0.00004 -0.00001 0.00170 D121 3.13872 -0.00001 0.00033 -0.00033 -0.00000 3.13871 D122 -0.00014 0.00000 0.00020 -0.00012 0.00007 -0.00007 D123 -0.00384 -0.00000 0.00025 -0.00028 -0.00002 -0.00387 D124 3.14049 0.00001 0.00012 -0.00007 0.00005 3.14054 Item Value Threshold Converged? Maximum Force 0.000358 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.006413 0.000006 NO RMS Displacement 0.001300 0.000004 NO Predicted change in Energy=-8.650509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964524 7.968240 6.684150 2 9 0 -2.017724 10.803708 2.800719 3 9 0 2.367838 9.394915 -0.052901 4 8 0 1.080587 8.429302 4.456027 5 7 0 1.115547 11.186929 5.101003 6 7 0 2.096279 10.914121 5.984908 7 7 0 2.731931 12.570396 4.581930 8 7 0 -0.486091 7.383528 6.487990 9 7 0 3.763307 4.223977 11.980192 10 6 0 3.039520 11.768681 5.632806 11 6 0 1.512902 12.171110 4.273165 12 6 0 -0.113214 10.431288 5.107678 13 6 0 -0.058431 9.192856 4.173019 14 6 0 -1.351485 8.335406 4.370775 15 6 0 -1.355908 7.109952 3.449955 16 6 0 -1.471620 7.888989 5.800925 17 6 0 -2.183485 7.275744 8.043739 18 6 0 -0.862385 7.036189 7.766534 19 6 0 2.980808 4.704438 11.268100 20 6 0 0.125879 6.447078 8.679852 21 6 0 -0.110625 6.377242 10.059766 22 6 0 0.819559 5.805188 10.910997 23 6 0 2.017421 5.294852 10.392470 24 6 0 2.269050 5.368203 9.016749 25 6 0 1.329644 5.939563 8.173422 26 6 0 0.056370 9.650814 2.724555 27 6 0 1.173976 9.305787 1.964636 28 6 0 1.282704 9.742351 0.653384 29 6 0 0.310747 10.523835 0.048821 30 6 0 -0.808841 10.875753 0.795065 31 6 0 -0.915193 10.438233 2.104595 32 1 0 3.982879 11.818396 6.159565 33 1 0 0.888981 12.560477 3.480529 34 1 0 0.926453 8.009488 5.323045 35 1 0 -2.214060 8.965040 4.133668 36 1 0 -2.733346 7.065426 8.949737 37 1 0 -1.022676 6.790347 10.478493 38 1 0 0.630640 5.757744 11.978066 39 1 0 3.197430 4.974813 8.616649 40 1 0 1.519628 5.991185 7.107186 41 1 0 1.953829 8.699693 2.408517 42 1 0 0.431550 10.846810 -0.979001 43 1 0 -1.601779 11.484614 0.374779 44 1 0 -0.937010 11.087969 4.821524 45 1 0 -0.267171 10.105865 6.138286 46 1 0 -0.467031 6.501514 3.631225 47 1 0 -2.243205 6.497821 3.631425 48 1 0 -1.359014 7.417138 2.401245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900750 0.000000 3 F 8.709612 5.418579 0.000000 4 O 4.641124 4.239974 4.787468 0.000000 5 N 5.432613 3.905835 5.598416 2.832264 0.000000 6 N 5.897362 5.203487 6.231924 3.089245 1.348165 7 N 7.618973 5.371510 5.630089 4.459982 2.190003 8 N 2.554016 5.257328 7.414435 2.770739 4.353715 9 N 9.345120 12.687629 13.171229 9.027448 10.139851 10 C 7.183120 5.876020 6.197838 4.046441 2.079165 11 C 6.597296 4.062414 5.210856 3.771135 1.346039 12 C 4.084341 3.014617 5.819043 2.420281 1.442529 13 C 4.031234 2.883901 4.877090 1.400167 2.493131 14 C 2.844013 3.000245 5.875784 2.435377 3.840659 15 C 3.712725 3.808325 5.599762 2.947774 5.045372 16 C 1.736413 4.218418 7.160763 2.935039 4.249674 17 C 1.714075 6.321650 9.526857 4.985634 5.902599 18 C 2.541508 6.339427 8.783023 4.083548 5.314688 19 C 8.186084 11.570781 12.269530 7.993109 9.139747 20 C 3.980873 7.624924 9.485626 4.762497 6.021112 21 C 4.697957 8.713461 10.840441 6.085379 7.016119 22 C 6.071598 9.940421 11.640032 6.972858 7.925072 23 C 6.761539 10.211003 11.226713 6.778185 7.970544 24 C 6.292178 9.303772 9.923846 5.619872 7.107827 25 C 4.977282 7.983152 8.982744 4.481055 6.084443 26 C 5.256924 2.374201 3.622517 2.353531 3.021425 27 C 6.417946 3.623500 2.345997 2.642721 3.657718 28 C 7.586604 4.078033 1.340546 4.028032 4.679322 29 C 7.828541 3.615667 2.348708 4.939958 5.158675 30 C 6.912447 2.342912 3.605997 4.791419 4.726648 31 C 5.592222 1.354155 4.064676 3.680784 3.696337 32 H 7.960233 6.951164 6.861221 4.776118 3.121042 33 H 6.797156 3.463714 4.969198 4.249108 2.136329 34 H 4.122379 4.778909 5.735660 0.975562 3.190797 35 H 2.839325 2.279474 6.221410 3.353451 4.118107 36 H 2.449775 7.231687 10.606417 6.049767 6.827410 37 H 4.422131 8.720402 11.366161 6.586349 7.267691 38 H 6.770305 10.802744 12.688224 7.995045 8.775259 39 H 7.117923 9.746738 9.766608 5.807349 7.435347 40 H 4.918874 7.363348 7.973185 3.628473 5.584246 41 H 6.557916 4.511534 2.591007 2.242311 3.760125 42 H 8.862470 4.504119 2.591306 5.983738 6.127803 43 H 7.350518 2.553787 4.506396 5.760781 5.459823 44 H 4.160877 2.309199 6.127680 3.357498 2.073859 45 H 3.484698 3.832855 6.766056 2.730808 2.038765 46 H 4.208219 4.647931 5.475494 2.606106 5.159255 47 H 3.464328 4.391080 6.574886 3.931689 5.952193 48 H 4.607022 3.473087 4.880969 3.346380 5.255803 6 7 8 9 10 6 N 0.000000 7 N 2.261779 0.000000 8 N 4.403046 6.394710 0.000000 9 N 9.136764 11.200925 7.629183 0.000000 10 C 1.320587 1.357092 5.691295 9.886139 0.000000 11 C 2.202366 1.319392 5.641131 11.296881 2.083539 12 C 2.425804 3.598200 3.366473 10.039402 3.464695 13 C 3.299769 4.400125 2.969116 10.012362 4.285225 14 C 4.598073 5.886765 2.477413 10.048292 5.714983 15 C 5.728463 6.914350 3.171921 10.358579 6.766711 16 C 4.681365 6.408693 1.303387 8.889327 5.952366 17 C 5.982722 8.011165 2.305021 7.757144 7.299237 18 C 5.192903 7.327226 1.377286 6.860064 6.494162 19 C 8.200895 10.326669 6.484317 1.161991 9.036787 20 C 5.576708 7.815336 2.460834 5.391225 6.789201 21 C 6.485227 8.743109 3.729769 4.830314 7.654345 22 C 7.210933 9.459507 4.874307 3.508427 8.267452 23 C 7.142059 9.338438 5.086758 2.591477 8.099972 24 C 6.322905 8.470741 4.248172 3.510563 7.280853 25 C 5.488493 7.670277 2.867509 4.832955 6.584605 26 C 4.048096 4.374063 4.426996 11.351598 4.673593 27 C 4.427185 4.464876 5.187642 11.525658 4.795995 28 C 5.519067 5.052877 6.537225 12.841434 5.655711 29 C 6.211085 5.531692 7.208285 13.927168 6.338512 30 C 5.947745 5.454285 6.686494 13.793395 6.245874 31 C 4.934801 4.897429 5.359990 12.571108 5.464258 32 H 2.099399 2.149257 6.304571 9.570952 1.081606 33 H 3.231094 2.147009 6.143000 12.247582 3.143892 34 H 3.200539 4.960935 1.934994 8.166729 4.323487 35 H 5.079866 6.136966 3.321127 10.944156 6.140678 36 H 6.850398 8.902341 3.348364 7.711290 8.151603 37 H 6.850234 9.070583 4.069878 5.634447 8.047728 38 H 8.040787 10.272802 5.833626 3.487987 9.066222 39 H 6.588929 8.613276 4.888908 3.492477 7.421920 40 H 5.082060 7.150707 2.518915 5.648302 6.153319 41 H 4.208867 4.506829 4.932302 10.720225 4.581862 42 H 7.160438 6.259908 8.282049 14.929943 7.167102 43 H 6.743489 6.136781 7.445469 14.703286 7.019203 44 H 3.253388 3.964356 4.086969 10.975149 4.115136 45 H 2.502538 4.182196 2.753422 9.217875 3.735595 46 H 5.619741 6.925931 2.989886 9.632663 6.636662 47 H 6.623724 7.907692 3.468701 10.533303 7.726233 48 H 6.083633 6.931615 4.179068 11.322133 6.980403 11 12 13 14 15 11 C 0.000000 12 C 2.523420 0.000000 13 C 3.368845 1.552515 0.000000 14 C 4.788201 2.543435 1.564071 0.000000 15 C 5.875633 3.914538 2.558272 1.532862 0.000000 16 C 5.438564 2.964649 2.519375 1.503013 2.479385 17 C 7.200355 4.781625 4.813902 3.912259 4.670677 18 C 6.649288 4.376925 4.267424 3.668564 4.345326 19 C 10.336105 8.962176 8.928776 8.917723 9.258347 20 C 7.355764 5.356447 5.280607 4.931179 5.476031 21 C 8.348024 6.399881 6.525657 6.143188 6.765885 22 C 9.223150 7.479931 7.592595 7.340976 7.880495 23 C 9.218642 7.671480 7.627920 7.540245 7.929215 24 C 8.327839 6.825749 6.595973 6.595274 6.867547 25 C 7.353758 5.626386 5.339840 5.233415 5.558160 26 C 3.297207 2.513399 1.523467 2.534244 2.996116 27 C 3.695166 3.578033 2.531508 3.620650 3.664448 28 C 4.365166 4.718470 3.806365 4.768380 4.659679 29 C 4.690818 5.077434 4.349345 5.121672 5.099024 30 C 4.377856 4.390908 3.847834 4.419675 4.639933 31 C 3.687981 3.108331 2.561910 3.122148 3.616860 32 H 3.127890 4.450676 5.212678 6.617132 7.616697 33 H 1.081275 2.861023 3.566231 4.864510 5.894802 34 H 4.331890 2.644316 1.921696 2.490389 3.086551 35 H 4.918190 2.740827 2.167992 1.093936 2.155282 36 H 8.122128 5.740692 5.873514 4.948664 5.669825 37 H 8.595805 6.552040 6.816218 6.308688 7.043688 38 H 10.063555 8.342515 8.555324 8.273090 8.860220 39 H 8.572642 7.283294 6.938182 7.072033 7.210161 40 H 6.798764 5.136022 4.620639 4.607234 4.784943 41 H 3.965106 3.815306 2.721372 3.861122 3.816573 42 H 5.523435 6.125119 5.433134 6.173044 6.064220 43 H 5.036857 5.072046 4.696882 5.093932 5.353020 44 H 2.734221 1.091675 2.187216 2.819852 4.228628 45 H 3.303419 1.091676 2.177024 2.726602 4.169888 46 H 6.039582 4.212864 2.775575 2.166184 1.092317 47 H 6.834207 4.710451 3.511378 2.172216 1.093130 48 H 5.861078 4.238148 2.825575 2.173091 1.092779 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.227567 1.370962 0.000000 19 C 7.736633 6.608937 5.698084 0.000000 20 C 3.594347 2.534658 1.468968 4.229237 0.000000 21 C 4.719684 3.027940 2.501653 3.716894 1.401776 22 C 5.975330 4.404768 3.772525 2.451565 2.423060 23 C 6.323389 5.204621 4.268615 1.429487 2.799753 24 C 5.539721 4.940702 3.761795 2.452706 2.422943 25 C 4.156451 3.760887 2.484579 3.718724 1.401104 26 C 3.860419 6.241124 5.753427 10.296171 6.762715 27 C 4.870689 7.235269 6.554378 10.535250 7.373252 28 C 6.125229 8.527366 7.907062 11.871660 8.753357 29 C 6.573123 8.982761 8.550030 12.917694 9.547189 30 C 5.866742 8.209323 7.959052 12.733069 9.091575 31 C 4.524501 6.847140 6.605622 11.490215 7.761903 32 H 6.732045 7.887322 6.994887 8.815310 7.076677 33 H 5.725336 7.628325 7.207974 11.257858 8.061571 34 H 2.448192 4.196698 3.180863 7.105450 3.788166 35 H 2.118690 4.259496 4.329574 9.799975 5.699406 36 H 3.490734 1.080469 2.213893 6.603077 2.937748 37 H 4.825786 2.740642 2.727793 4.582835 2.161509 38 H 6.864311 5.069768 4.647638 2.671479 3.407078 39 H 6.182294 5.880201 4.631853 2.673990 3.406756 40 H 3.775652 4.029922 2.683423 4.593906 2.150268 41 H 4.888699 7.134475 6.277472 9.772869 6.909799 42 H 7.637942 10.049913 9.627018 13.936245 10.618122 43 H 6.510646 8.767320 8.658708 13.624806 9.865891 44 H 3.387994 5.144845 5.009548 9.882161 6.128156 45 H 2.545398 3.913131 3.525391 8.126486 4.472221 46 H 2.764396 4.797492 4.188432 8.569652 5.083615 47 H 2.690246 4.480764 4.392679 9.424719 5.576894 48 H 3.434115 5.704164 5.401675 10.237867 6.524326 21 22 23 24 25 21 C 0.000000 22 C 1.384587 0.000000 23 C 2.410568 1.401494 0.000000 24 C 2.787275 2.424903 1.400466 0.000000 25 C 2.413344 2.787931 2.410988 1.385690 0.000000 26 C 8.034269 9.076845 9.034215 7.926438 6.714519 27 C 8.703891 9.613385 9.371627 8.150831 7.064327 28 C 10.086890 10.997016 10.731722 9.489569 8.427002 29 C 10.843930 11.853749 11.715207 10.528021 9.384180 30 C 10.322732 11.432165 11.456195 10.363523 9.131223 31 C 8.967927 10.100850 10.185453 9.144533 7.880861 32 H 7.846943 8.291041 8.021044 7.259870 6.756919 33 H 9.083940 10.042440 10.091463 9.180585 8.127357 34 H 5.116277 6.007959 5.853079 4.735230 3.545674 35 H 6.799984 8.069677 8.399304 7.541883 6.166924 36 H 2.929920 4.249456 5.271262 5.282900 4.286971 37 H 1.085277 2.133408 3.389114 3.872293 3.401558 38 H 2.147818 1.084702 2.156744 3.406689 3.872593 39 H 3.872031 3.407026 2.156012 1.084769 2.148446 40 H 3.394775 3.872165 3.394962 2.143868 1.084259 41 H 8.258170 9.053004 8.679890 7.407221 6.421998 42 H 11.921635 12.920547 12.753414 11.545846 10.423746 43 H 11.050238 12.211905 12.319330 11.272863 10.007979 44 H 7.093169 8.250757 8.562961 7.784244 6.548207 45 H 5.413422 6.515793 6.816398 6.096180 4.904045 46 H 6.439613 7.425312 7.303627 6.146088 4.916847 47 H 6.773921 7.927952 8.081571 7.116052 5.805741 48 H 7.828972 8.930870 8.931074 7.818304 6.536829 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.408739 1.386287 0.000000 29 C 2.826026 2.428817 1.385971 0.000000 30 C 2.443767 2.786441 2.383115 1.390756 0.000000 31 C 1.395820 2.380473 2.724154 2.395092 1.384776 32 H 5.649352 5.639199 6.474483 7.245801 7.254448 33 H 3.119436 3.601689 4.011185 4.032231 3.596194 34 H 3.194236 3.608402 4.993542 5.875242 5.632878 35 H 2.758757 4.037277 4.994392 5.048809 4.095331 36 H 7.295179 8.311319 9.598128 10.022644 9.204401 37 H 8.334877 9.145408 10.514841 11.157733 10.512138 38 H 10.055508 10.637321 12.022924 12.850091 12.382472 39 H 8.151565 8.191519 9.476771 10.608122 10.585295 40 H 5.894189 6.127959 7.468530 8.475071 8.314063 41 H 2.145895 1.082844 2.148961 3.405199 3.869213 42 H 3.909922 3.404548 2.146852 1.084124 2.164883 43 H 3.410825 3.870368 3.381323 2.164971 1.084483 44 H 2.729376 3.974197 4.910317 4.965263 4.034084 45 H 3.459091 4.487358 5.711253 6.131091 5.425509 46 H 3.318748 3.651626 4.736258 5.442208 5.224424 47 H 4.006473 4.726520 5.641608 5.963767 5.410049 48 H 2.664048 3.189619 3.929416 4.239525 3.852859 31 32 33 34 35 31 C 0.000000 32 H 6.506822 0.000000 33 H 3.106792 4.159342 0.000000 34 H 4.432705 4.954724 4.909966 0.000000 35 H 2.823914 7.116738 4.794020 3.491492 0.000000 36 H 7.844583 8.688123 8.557399 5.238156 5.203144 37 H 9.134593 8.306022 9.269322 5.644826 6.812158 38 H 11.035488 9.045660 10.888161 7.031868 8.939442 39 H 9.442959 7.313606 9.447273 5.021396 8.081043 40 H 7.122535 6.397029 7.530336 2.758363 5.623704 41 H 3.368409 5.283343 4.145934 3.166442 4.518613 42 H 3.389575 8.032125 4.799302 6.929004 6.056377 43 H 2.135082 8.047581 4.123961 6.553914 4.566441 44 H 2.793624 5.150650 2.701998 3.633326 2.571153 45 H 4.098910 4.582155 3.798089 2.546400 3.018336 46 H 4.246081 7.379935 6.210678 2.660458 3.061621 47 H 4.429636 8.571122 6.825626 3.897877 2.517989 48 H 3.067897 7.876031 5.715967 3.756481 2.475560 36 37 38 39 40 36 H 0.000000 37 H 2.310662 0.000000 38 H 4.711391 2.459357 0.000000 39 H 6.297279 4.957008 4.301223 0.000000 40 H 4.757812 4.297404 4.956840 2.475179 0.000000 41 H 8.211456 8.810772 10.098622 7.345895 5.440776 42 H 11.085814 12.241072 13.922061 11.584772 9.494600 43 H 9.712856 11.156009 13.130765 11.547222 9.232889 44 H 6.037369 7.104801 9.060072 8.298629 6.102174 45 H 4.819808 5.513696 7.335887 6.668841 4.589336 46 H 5.808679 6.875845 8.451498 6.372875 4.036032 47 H 5.370927 6.961150 8.858504 7.534754 5.147475 48 H 6.700391 8.108510 9.921079 8.084391 5.697877 41 42 43 44 45 41 H 0.000000 42 H 4.289839 0.000000 43 H 4.953203 2.524667 0.000000 44 H 4.459083 5.964663 4.513622 0.000000 45 H 4.563041 7.189783 6.074549 1.774000 0.000000 46 H 3.491070 6.398690 6.059982 4.761645 4.395071 47 H 4.894777 6.879248 5.990432 4.918530 4.817369 48 H 3.552454 5.137590 4.550808 4.417107 4.731475 46 47 48 46 H 0.000000 47 H 1.776177 0.000000 48 H 1.773937 1.772084 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310610 0.0725014 0.0655939 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4412416771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.002534 0.000484 -0.000245 Rot= 1.000000 -0.000008 -0.000034 0.000059 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1282 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3506 3358. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129366 A.U. after 8 cycles NFock= 8 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 -0.000035865 -0.000052900 -0.000000871 2 9 0.000013503 0.000023224 -0.000025562 3 9 0.000045159 -0.000014009 -0.000022210 4 8 0.000037236 -0.000006322 0.000036240 5 7 0.000097845 0.000079471 0.000003579 6 7 -0.000007168 -0.000018876 0.000089030 7 7 0.000024825 0.000100535 -0.000008589 8 7 -0.000050408 -0.000096108 0.000024361 9 7 -0.000006382 -0.000054855 0.000055217 10 6 -0.000065065 -0.000067903 -0.000063936 11 6 0.000027606 -0.000000854 -0.000036536 12 6 -0.000043209 -0.000007798 0.000029670 13 6 0.000006979 0.000015888 -0.000044452 14 6 -0.000094540 -0.000047482 0.000024091 15 6 0.000007825 -0.000002747 -0.000006649 16 6 0.000028682 0.000046303 0.000021196 17 6 -0.000005618 0.000053332 0.000010199 18 6 -0.000021238 -0.000018625 -0.000028998 19 6 0.000028960 0.000100788 -0.000104336 20 6 -0.000022757 -0.000001123 -0.000000584 21 6 -0.000024097 0.000017407 0.000028905 22 6 -0.000009223 -0.000008460 0.000042629 23 6 -0.000040016 -0.000029263 0.000031803 24 6 0.000052262 -0.000025960 -0.000019594 25 6 0.000035408 -0.000007735 -0.000014535 26 6 -0.000022448 0.000034777 0.000002712 27 6 -0.000002008 0.000014612 -0.000005368 28 6 -0.000019732 0.000007060 0.000029194 29 6 -0.000027006 0.000008020 0.000011355 30 6 -0.000002956 0.000010571 -0.000015819 31 6 -0.000000053 -0.000041590 0.000000062 32 1 -0.000011504 -0.000001912 -0.000001581 33 1 0.000013307 0.000009257 0.000021095 34 1 0.000092292 0.000038903 -0.000040179 35 1 0.000006942 -0.000052221 0.000017138 36 1 -0.000002860 0.000006171 0.000001974 37 1 0.000007401 -0.000011855 0.000002762 38 1 -0.000013627 0.000003254 -0.000005211 39 1 -0.000003791 0.000000929 -0.000009443 40 1 0.000001798 -0.000003717 0.000011487 41 1 0.000004952 -0.000009499 -0.000009230 42 1 0.000000005 0.000003748 -0.000005393 43 1 0.000006991 -0.000000125 -0.000002146 44 1 0.000007770 -0.000006278 0.000019199 45 1 0.000001093 0.000013808 -0.000039318 46 1 -0.000014605 -0.000013873 -0.000009241 47 1 0.000002040 0.000013672 0.000000022 48 1 -0.000004704 0.000000362 0.000005860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104336 RMS 0.000033867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254918 RMS 0.000039762 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= -6.46D-07 DEPred=-8.65D-07 R= 7.47D-01 Trust test= 7.47D-01 RLast= 6.59D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00244 0.00306 0.00347 0.00757 0.00939 Eigenvalues --- 0.01107 0.01167 0.01281 0.01567 0.01637 Eigenvalues --- 0.01730 0.01802 0.01953 0.02050 0.02082 Eigenvalues --- 0.02087 0.02141 0.02149 0.02173 0.02183 Eigenvalues --- 0.02184 0.02189 0.02211 0.02213 0.02219 Eigenvalues --- 0.02236 0.02239 0.02249 0.02255 0.02264 Eigenvalues --- 0.02270 0.02353 0.02397 0.02513 0.02518 Eigenvalues --- 0.03021 0.04073 0.04385 0.04656 0.05017 Eigenvalues --- 0.05378 0.05549 0.05632 0.05654 0.05915 Eigenvalues --- 0.06893 0.07700 0.08278 0.09539 0.12704 Eigenvalues --- 0.15189 0.15858 0.15927 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16013 0.16028 0.16082 0.16348 0.17083 Eigenvalues --- 0.18849 0.19166 0.20225 0.21999 0.22052 Eigenvalues --- 0.22328 0.22941 0.23321 0.23391 0.23650 Eigenvalues --- 0.23848 0.24307 0.24672 0.24864 0.24988 Eigenvalues --- 0.25001 0.25009 0.25113 0.25238 0.25818 Eigenvalues --- 0.26465 0.27529 0.29191 0.29480 0.30320 Eigenvalues --- 0.30782 0.32236 0.33496 0.34395 0.34450 Eigenvalues --- 0.34535 0.34571 0.34644 0.34796 0.35333 Eigenvalues --- 0.35389 0.35420 0.35455 0.35489 0.35497 Eigenvalues --- 0.35639 0.35812 0.35857 0.35911 0.36027 Eigenvalues --- 0.37080 0.39645 0.41326 0.41804 0.42444 Eigenvalues --- 0.42947 0.43266 0.45515 0.45786 0.46710 Eigenvalues --- 0.46786 0.46922 0.47007 0.47205 0.47679 Eigenvalues --- 0.47918 0.48164 0.48437 0.50119 0.52512 Eigenvalues --- 0.52637 0.53889 0.54568 0.56528 0.59459 Eigenvalues --- 0.63335 0.64410 1.26903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.23761074D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.49545 0.21971 0.16533 0.09103 -0.03424 RFO-DIIS coefs: 3.00000 -0.95784 -0.66756 -0.42828 -0.88361 Iteration 1 RMS(Cart)= 0.00068438 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28134 0.00004 0.00021 -0.00019 0.00002 3.28137 R2 3.23913 -0.00003 -0.00001 -0.00003 -0.00004 3.23909 R3 2.55898 -0.00002 -0.00002 0.00001 -0.00002 2.55897 R4 2.53327 0.00005 -0.00000 0.00001 0.00000 2.53327 R5 2.64593 0.00009 0.00002 0.00001 0.00003 2.64597 R6 1.84355 -0.00007 -0.00016 0.00015 -0.00000 1.84354 R7 2.54766 -0.00001 0.00006 -0.00009 -0.00003 2.54763 R8 2.54364 0.00006 0.00001 0.00003 0.00005 2.54369 R9 2.72599 0.00012 0.00003 0.00007 0.00010 2.72608 R10 2.49555 -0.00001 -0.00003 0.00002 -0.00001 2.49554 R11 2.56453 0.00003 0.00001 0.00003 0.00004 2.56458 R12 2.49329 -0.00001 -0.00002 -0.00000 -0.00002 2.49327 R13 2.46304 0.00002 -0.00008 0.00012 0.00004 2.46308 R14 2.60269 0.00002 0.00002 -0.00001 0.00001 2.60270 R15 2.19584 0.00005 0.00001 0.00002 0.00003 2.19587 R16 2.04394 -0.00001 -0.00001 -0.00001 -0.00001 2.04393 R17 2.04331 -0.00002 -0.00001 -0.00002 -0.00003 2.04329 R18 2.93383 0.00008 0.00002 0.00008 0.00009 2.93392 R19 2.06297 -0.00001 -0.00000 -0.00004 -0.00005 2.06292 R20 2.06297 -0.00004 -0.00002 -0.00002 -0.00004 2.06292 R21 2.95567 0.00025 -0.00004 0.00024 0.00020 2.95586 R22 2.87894 0.00005 -0.00005 0.00013 0.00008 2.87902 R23 2.89669 0.00001 -0.00002 0.00000 -0.00001 2.89668 R24 2.84028 0.00008 -0.00001 0.00001 0.00000 2.84029 R25 2.06724 -0.00004 0.00002 -0.00009 -0.00007 2.06717 R26 2.06418 -0.00001 -0.00001 0.00001 0.00000 2.06418 R27 2.06572 -0.00001 0.00001 -0.00004 -0.00003 2.06569 R28 2.06505 -0.00001 -0.00000 0.00000 0.00000 2.06505 R29 2.59074 0.00000 -0.00000 0.00002 0.00001 2.59076 R30 2.04179 0.00000 -0.00000 0.00001 0.00001 2.04180 R31 2.77595 0.00003 0.00001 0.00001 0.00003 2.77597 R32 2.70134 -0.00003 0.00000 -0.00008 -0.00007 2.70127 R33 2.64897 0.00004 -0.00002 0.00008 0.00007 2.64904 R34 2.64770 0.00005 -0.00000 0.00009 0.00009 2.64779 R35 2.61649 0.00001 0.00003 -0.00004 -0.00001 2.61648 R36 2.05088 -0.00001 0.00000 -0.00002 -0.00002 2.05086 R37 2.64844 0.00003 -0.00002 0.00009 0.00007 2.64851 R38 2.04979 -0.00000 -0.00001 0.00000 -0.00000 2.04979 R39 2.64650 0.00002 0.00000 0.00004 0.00004 2.64654 R40 2.61858 -0.00000 0.00001 -0.00002 -0.00002 2.61856 R41 2.04992 -0.00000 -0.00001 0.00001 0.00001 2.04992 R42 2.04895 -0.00001 -0.00000 -0.00001 -0.00001 2.04894 R43 2.63586 0.00002 0.00002 0.00000 0.00002 2.63588 R44 2.63772 0.00002 -0.00003 0.00004 0.00001 2.63773 R45 2.61970 -0.00000 -0.00002 0.00003 0.00001 2.61971 R46 2.04628 0.00001 0.00000 0.00001 0.00001 2.04629 R47 2.61911 0.00001 0.00002 0.00001 0.00003 2.61914 R48 2.62815 -0.00002 -0.00001 -0.00002 -0.00003 2.62812 R49 2.04870 0.00001 0.00000 0.00001 0.00002 2.04871 R50 2.61685 0.00001 0.00002 -0.00000 0.00002 2.61686 R51 2.04938 -0.00000 -0.00000 -0.00000 -0.00001 2.04937 A1 1.56405 0.00002 -0.00005 0.00004 -0.00000 1.56405 A2 1.86062 0.00012 -0.00000 0.00006 0.00006 1.86068 A3 1.91392 0.00002 0.00001 0.00005 0.00005 1.91398 A4 2.10670 -0.00006 -0.00031 0.00020 -0.00011 2.10659 A5 2.26180 0.00005 0.00029 -0.00021 0.00007 2.26187 A6 1.78630 -0.00005 -0.00005 -0.00004 -0.00009 1.78621 A7 1.78426 -0.00005 -0.00004 -0.00004 -0.00008 1.78418 A8 1.96120 0.00000 -0.00002 -0.00004 -0.00006 1.96114 A9 2.01181 0.00008 0.00007 0.00004 0.00011 2.01192 A10 2.12100 -0.00004 -0.00002 -0.00006 -0.00007 2.12092 A11 2.15035 -0.00003 -0.00005 0.00001 -0.00004 2.15032 A12 1.92847 0.00001 0.00002 -0.00001 0.00001 1.92847 A13 2.14575 0.00001 0.00003 -0.00007 -0.00005 2.14570 A14 2.20894 -0.00002 -0.00003 0.00008 0.00004 2.20898 A15 1.96602 0.00004 -0.00005 0.00013 0.00008 1.96610 A16 1.90337 -0.00001 0.00015 -0.00003 0.00012 1.90348 A17 1.85527 -0.00001 -0.00019 0.00017 -0.00001 1.85525 A18 1.92694 0.00000 0.00007 -0.00004 0.00003 1.92697 A19 1.91297 -0.00002 0.00001 -0.00012 -0.00011 1.91286 A20 1.89690 -0.00000 0.00001 -0.00012 -0.00011 1.89679 A21 1.91987 -0.00005 0.00004 -0.00011 -0.00007 1.91980 A22 1.92625 0.00009 -0.00011 0.00005 -0.00006 1.92619 A23 1.87004 -0.00003 -0.00007 0.00010 0.00003 1.87007 A24 1.90924 0.00003 0.00006 -0.00002 0.00004 1.90928 A25 1.91268 0.00001 0.00007 -0.00007 -0.00000 1.91267 A26 1.92549 -0.00005 0.00002 0.00005 0.00006 1.92556 A27 1.94411 -0.00004 -0.00001 -0.00005 -0.00006 1.94405 A28 1.92753 0.00020 0.00007 -0.00018 -0.00012 1.92741 A29 1.88487 -0.00005 0.00001 0.00015 0.00016 1.88504 A30 1.91125 -0.00009 0.00002 0.00016 0.00016 1.91142 A31 1.90462 0.00003 -0.00003 -0.00002 -0.00005 1.90458 A32 1.89037 -0.00006 -0.00004 -0.00007 -0.00011 1.89027 A33 1.92119 0.00003 0.00004 0.00005 0.00009 1.92128 A34 1.92868 -0.00002 -0.00003 -0.00003 -0.00006 1.92862 A35 1.93026 -0.00001 -0.00002 -0.00002 -0.00005 1.93021 A36 1.89764 -0.00001 0.00002 -0.00001 0.00001 1.89766 A37 1.89458 -0.00001 0.00003 0.00002 0.00004 1.89461 A38 1.89064 0.00000 -0.00002 -0.00001 -0.00003 1.89061 A39 1.98195 -0.00003 0.00002 0.00002 0.00003 1.98198 A40 2.14023 -0.00014 -0.00041 0.00041 -0.00001 2.14022 A41 2.16076 0.00016 0.00041 -0.00042 -0.00002 2.16074 A42 1.92762 -0.00000 0.00002 -0.00002 -0.00000 1.92762 A43 2.10814 -0.00000 0.00008 -0.00010 -0.00002 2.10812 A44 2.24713 0.00001 -0.00010 0.00012 0.00002 2.24714 A45 1.98987 0.00001 0.00004 0.00000 0.00004 1.98991 A46 2.08805 0.00001 0.00001 -0.00002 -0.00001 2.08804 A47 2.20515 -0.00002 -0.00005 0.00002 -0.00003 2.20512 A48 2.11591 -0.00000 0.00002 -0.00003 -0.00002 2.11590 A49 2.09271 0.00000 -0.00001 -0.00000 -0.00001 2.09270 A50 2.07456 0.00000 -0.00000 0.00003 0.00003 2.07459 A51 2.10882 -0.00001 -0.00000 -0.00002 -0.00002 2.10880 A52 2.09744 0.00001 -0.00003 0.00008 0.00005 2.09749 A53 2.07676 -0.00001 0.00003 -0.00006 -0.00003 2.07673 A54 2.09115 -0.00001 0.00000 -0.00005 -0.00004 2.09111 A55 2.10117 -0.00001 0.00001 -0.00005 -0.00004 2.10113 A56 2.09082 0.00002 -0.00001 0.00010 0.00008 2.09091 A57 2.09415 0.00000 0.00001 -0.00004 -0.00003 2.09411 A58 2.09702 -0.00003 -0.00001 -0.00006 -0.00007 2.09695 A59 2.09202 0.00003 0.00000 0.00010 0.00010 2.09212 A60 2.09166 -0.00002 -0.00001 -0.00007 -0.00007 2.09159 A61 2.09104 0.00002 -0.00001 0.00010 0.00009 2.09113 A62 2.10048 0.00000 0.00002 -0.00003 -0.00001 2.10046 A63 2.10811 0.00001 0.00001 0.00000 0.00001 2.10812 A64 2.08144 0.00000 -0.00006 0.00008 0.00003 2.08147 A65 2.09361 -0.00001 0.00005 -0.00008 -0.00004 2.09358 A66 2.09903 -0.00004 0.00003 -0.00004 -0.00002 2.09901 A67 2.14054 0.00007 -0.00002 0.00010 0.00007 2.14061 A68 2.04347 -0.00003 0.00001 -0.00005 -0.00005 2.04343 A69 2.09470 0.00002 0.00001 0.00003 0.00004 2.09474 A70 2.08538 0.00000 0.00004 -0.00005 -0.00001 2.08537 A71 2.10309 -0.00002 -0.00004 0.00002 -0.00003 2.10307 A72 2.07170 -0.00000 0.00000 0.00000 0.00001 2.07170 A73 2.07600 0.00001 0.00001 0.00002 0.00002 2.07602 A74 2.13549 -0.00000 -0.00001 -0.00002 -0.00003 2.13546 A75 2.06368 -0.00000 0.00000 0.00003 0.00003 2.06371 A76 2.09831 0.00000 -0.00001 -0.00000 -0.00002 2.09829 A77 2.12119 -0.00000 0.00001 -0.00002 -0.00001 2.12118 A78 2.08208 0.00000 0.00001 -0.00003 -0.00002 2.08206 A79 2.12084 -0.00001 0.00001 -0.00003 -0.00002 2.12082 A80 2.08027 0.00000 -0.00002 0.00006 0.00004 2.08031 A81 2.08362 0.00003 0.00001 0.00000 0.00001 2.08364 A82 2.05261 -0.00004 0.00000 -0.00005 -0.00005 2.05256 A83 2.14695 0.00001 -0.00001 0.00005 0.00004 2.14698 A84 3.14115 -0.00008 -0.00072 -0.00038 -0.00110 3.14005 A85 3.14234 0.00008 0.00089 0.00120 0.00210 3.14444 D1 -0.00059 0.00004 0.00059 -0.00021 0.00038 -0.00021 D2 3.11783 0.00000 0.00008 0.00022 0.00029 3.11812 D3 0.00771 -0.00004 -0.00057 0.00017 -0.00040 0.00730 D4 -3.11011 -0.00001 -0.00018 0.00002 -0.00016 -3.11027 D5 1.23693 0.00000 -0.00222 0.00222 0.00001 1.23693 D6 -0.87138 -0.00006 -0.00224 0.00228 0.00004 -0.87134 D7 -2.96834 -0.00003 -0.00215 0.00213 -0.00002 -2.96836 D8 0.00381 -0.00001 -0.00005 -0.00018 -0.00023 0.00358 D9 3.10751 -0.00001 -0.00082 0.00079 -0.00002 3.10749 D10 -0.00509 -0.00000 -0.00014 0.00013 -0.00001 -0.00511 D11 -3.13918 0.00001 0.00019 0.00008 0.00026 -3.13891 D12 -3.10440 -0.00001 0.00071 -0.00096 -0.00025 -3.10465 D13 0.04470 0.00001 0.00103 -0.00101 0.00003 0.04473 D14 -1.58470 0.00001 -0.00078 0.00115 0.00036 -1.58433 D15 2.55276 -0.00001 -0.00094 0.00112 0.00018 2.55294 D16 0.51059 0.00001 -0.00093 0.00119 0.00026 0.51085 D17 1.51058 0.00002 -0.00172 0.00234 0.00062 1.51120 D18 -0.63515 -0.00001 -0.00187 0.00231 0.00044 -0.63471 D19 -2.67732 0.00001 -0.00186 0.00238 0.00052 -2.67680 D20 -0.00145 0.00003 0.00023 0.00018 0.00042 -0.00103 D21 3.13306 -0.00000 -0.00007 0.00009 0.00002 3.13308 D22 -0.00146 -0.00003 -0.00031 -0.00011 -0.00043 -0.00189 D23 -3.13584 -0.00000 -0.00001 -0.00002 -0.00002 -3.13586 D24 0.00386 0.00002 0.00026 -0.00001 0.00025 0.00410 D25 3.13760 0.00000 -0.00008 0.00003 -0.00004 3.13756 D26 -0.00675 -0.00003 -0.00044 0.00018 -0.00025 -0.00700 D27 -3.12486 0.00001 0.00011 -0.00026 -0.00016 -3.12502 D28 0.01303 0.00000 -0.00002 -0.00005 -0.00007 0.01296 D29 3.13903 0.00001 0.00012 -0.00003 0.00009 3.13912 D30 0.90157 -0.00006 -0.00066 0.00005 -0.00061 0.90096 D31 3.02008 0.00004 -0.00074 0.00004 -0.00070 3.01937 D32 -1.15006 -0.00000 -0.00064 0.00004 -0.00060 -1.15066 D33 3.03406 -0.00005 -0.00046 0.00008 -0.00038 3.03368 D34 -1.13062 0.00005 -0.00054 0.00007 -0.00047 -1.13109 D35 0.98243 0.00001 -0.00044 0.00007 -0.00037 0.98206 D36 -1.16010 -0.00006 -0.00040 -0.00017 -0.00057 -1.16067 D37 0.95841 0.00004 -0.00048 -0.00018 -0.00066 0.95775 D38 3.07146 0.00000 -0.00038 -0.00018 -0.00056 3.07089 D39 -1.04367 0.00000 -0.00028 0.00026 -0.00001 -1.04368 D40 1.08418 0.00001 -0.00024 0.00030 0.00007 1.08425 D41 -3.13487 0.00002 -0.00024 0.00021 -0.00003 -3.13490 D42 3.12486 -0.00001 -0.00029 0.00037 0.00008 3.12495 D43 -1.03047 -0.00001 -0.00025 0.00041 0.00017 -1.03030 D44 1.03367 0.00001 -0.00025 0.00032 0.00007 1.03374 D45 1.01961 -0.00002 -0.00042 0.00045 0.00003 1.01964 D46 -3.13573 -0.00001 -0.00038 0.00049 0.00011 -3.13562 D47 -1.07159 0.00001 -0.00038 0.00040 0.00001 -1.07157 D48 -0.01945 0.00005 -0.00083 0.00107 0.00025 -0.01920 D49 3.14090 0.00004 -0.00090 0.00104 0.00013 3.14103 D50 2.06310 -0.00002 -0.00079 0.00097 0.00018 2.06328 D51 -1.05973 -0.00002 -0.00086 0.00093 0.00006 -1.05967 D52 -2.11689 -0.00001 -0.00066 0.00092 0.00026 -2.11663 D53 1.04346 -0.00001 -0.00074 0.00089 0.00015 1.04361 D54 1.00125 0.00009 0.00026 -0.00007 0.00020 1.00145 D55 3.09754 0.00009 0.00030 -0.00006 0.00023 3.09778 D56 -1.09222 0.00007 0.00023 -0.00011 0.00013 -1.09210 D57 -1.13599 -0.00008 0.00019 0.00009 0.00028 -1.13572 D58 0.96030 -0.00008 0.00022 0.00009 0.00031 0.96061 D59 3.05371 -0.00010 0.00016 0.00005 0.00020 3.05392 D60 3.08072 0.00002 0.00025 0.00008 0.00034 3.08106 D61 -1.10618 0.00002 0.00029 0.00009 0.00037 -1.10580 D62 0.98724 0.00000 0.00022 0.00004 0.00026 0.98750 D63 2.36295 -0.00000 0.00154 -0.00187 -0.00033 2.36263 D64 -0.80420 -0.00005 0.00097 -0.00139 -0.00043 -0.80462 D65 -1.77313 0.00002 0.00157 -0.00194 -0.00037 -1.77349 D66 1.34291 -0.00002 0.00100 -0.00147 -0.00047 1.34244 D67 0.30218 -0.00003 0.00152 -0.00191 -0.00039 0.30179 D68 -2.86497 -0.00007 0.00094 -0.00144 -0.00049 -2.86546 D69 -0.01321 0.00003 0.00046 -0.00010 0.00036 -0.01285 D70 -3.13798 0.00002 0.00031 -0.00013 0.00018 -3.13779 D71 3.10219 0.00000 0.00004 0.00005 0.00009 3.10227 D72 -0.02258 -0.00000 -0.00012 0.00003 -0.00009 -0.02267 D73 2.87060 -0.00000 -0.00102 0.00121 0.00019 2.87080 D74 -0.27354 0.00000 -0.00100 0.00124 0.00024 -0.27330 D75 -0.28868 0.00001 -0.00085 0.00123 0.00038 -0.28830 D76 2.85036 0.00001 -0.00084 0.00126 0.00042 2.85079 D77 3.12750 0.00000 -0.00002 0.00006 0.00004 3.12754 D78 -0.03426 0.00000 -0.00007 0.00018 0.00012 -0.03414 D79 -0.01157 0.00000 -0.00003 0.00003 -0.00000 -0.01157 D80 3.10986 0.00000 -0.00008 0.00015 0.00007 3.10994 D81 -3.13060 -0.00000 0.00001 -0.00006 -0.00005 -3.13065 D82 0.00355 -0.00000 0.00003 -0.00010 -0.00008 0.00347 D83 0.00850 -0.00000 0.00003 -0.00004 -0.00001 0.00850 D84 -3.14053 -0.00000 0.00004 -0.00008 -0.00003 -3.14057 D85 0.00628 0.00000 0.00003 0.00001 0.00005 0.00633 D86 3.13817 0.00000 -0.00002 0.00005 0.00003 3.13820 D87 -3.11538 -0.00000 0.00008 -0.00011 -0.00003 -3.11541 D88 0.01651 -0.00000 0.00002 -0.00007 -0.00005 0.01646 D89 3.14071 -0.00001 -0.00007 -0.00004 -0.00011 3.14060 D90 0.00219 -0.00000 -0.00002 -0.00005 -0.00008 0.00212 D91 0.00877 -0.00000 -0.00002 -0.00008 -0.00009 0.00867 D92 -3.12975 -0.00000 0.00003 -0.00009 -0.00006 -3.12981 D93 3.13946 0.00001 0.00007 0.00004 0.00010 3.13956 D94 0.00082 0.00000 0.00005 0.00003 0.00008 0.00090 D95 -0.00521 0.00000 0.00002 0.00005 0.00006 -0.00514 D96 3.13933 0.00000 0.00000 0.00004 0.00004 3.13937 D97 -0.00022 -0.00000 -0.00002 -0.00000 -0.00002 -0.00024 D98 -3.13431 -0.00000 -0.00003 0.00004 0.00000 -3.13431 D99 3.13842 0.00000 -0.00001 0.00000 -0.00000 3.13841 D100 0.00432 0.00000 -0.00002 0.00004 0.00002 0.00434 D101 -3.12446 -0.00000 0.00002 -0.00004 -0.00003 -3.12448 D102 0.01293 0.00000 -0.00005 0.00013 0.00008 0.01301 D103 -0.00061 0.00000 0.00009 -0.00000 0.00008 -0.00052 D104 3.13678 0.00001 0.00002 0.00016 0.00019 3.13697 D105 -0.01490 0.00001 -0.00011 0.00032 0.00021 -0.01469 D106 3.12384 -0.00000 -0.00000 -0.00000 -0.00001 3.12383 D107 -3.13829 0.00001 -0.00019 0.00028 0.00010 -3.13819 D108 0.00044 -0.00000 -0.00008 -0.00004 -0.00012 0.00032 D109 -3.14128 0.00000 -0.00003 0.00003 -0.00001 -3.14129 D110 0.00043 -0.00000 -0.00005 0.00003 -0.00002 0.00041 D111 0.00456 -0.00000 0.00002 -0.00014 -0.00011 0.00444 D112 -3.13692 -0.00000 0.00001 -0.00014 -0.00013 -3.13705 D113 -3.14152 -0.00000 -0.00001 -0.00001 -0.00003 -3.14154 D114 -0.00074 -0.00000 -0.00001 -0.00002 -0.00003 -0.00077 D115 -0.00004 0.00000 -0.00000 -0.00001 -0.00001 -0.00005 D116 3.14074 -0.00000 0.00000 -0.00002 -0.00001 3.14072 D117 -0.00014 -0.00000 0.00001 -0.00003 -0.00002 -0.00017 D118 -3.14072 -0.00000 0.00003 -0.00007 -0.00004 -3.14076 D119 -3.14090 -0.00000 -0.00000 -0.00002 -0.00002 -3.14093 D120 0.00170 -0.00000 0.00002 -0.00006 -0.00004 0.00166 D121 3.13871 -0.00001 0.00014 -0.00026 -0.00012 3.13859 D122 -0.00007 0.00000 0.00004 0.00006 0.00009 0.00003 D123 -0.00387 -0.00001 0.00012 -0.00023 -0.00011 -0.00397 D124 3.14054 0.00000 0.00002 0.00009 0.00011 3.14065 Item Value Threshold Converged? Maximum Force 0.000255 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.003652 0.000006 NO RMS Displacement 0.000684 0.000004 NO Predicted change in Energy=-2.819675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964399 7.968409 6.684170 2 9 0 -2.017837 10.803945 2.800341 3 9 0 2.367566 9.394710 -0.053291 4 8 0 1.080460 8.429377 4.455786 5 7 0 1.115441 11.186632 5.101475 6 7 0 2.095703 10.913151 5.985669 7 7 0 2.732220 12.570211 4.583863 8 7 0 -0.486034 7.383301 6.487692 9 7 0 3.762315 4.223378 11.980725 10 6 0 3.039288 11.767594 5.634233 11 6 0 1.513289 12.171244 4.274346 12 6 0 -0.113541 10.431246 5.107432 13 6 0 -0.058652 9.192800 4.172715 14 6 0 -1.351647 8.335078 4.370514 15 6 0 -1.355782 7.109624 3.449704 16 6 0 -1.471616 7.888873 5.800745 17 6 0 -2.183133 7.276490 8.043895 18 6 0 -0.862180 7.036406 7.766407 19 6 0 2.981313 4.705182 11.267873 20 6 0 0.126140 6.447344 8.679717 21 6 0 -0.110250 6.377749 10.059699 22 6 0 0.819994 5.805789 10.910914 23 6 0 2.017813 5.295365 10.392274 24 6 0 2.269352 5.368421 9.016497 25 6 0 1.329864 5.939681 8.173207 26 6 0 0.056138 9.650820 2.724225 27 6 0 1.173700 9.305700 1.964259 28 6 0 1.282468 9.742248 0.653002 29 6 0 0.310541 10.523815 0.048460 30 6 0 -0.809011 10.875807 0.794689 31 6 0 -0.915391 10.438251 2.104214 32 1 0 3.982448 11.816792 6.161381 33 1 0 0.889640 12.561260 3.481836 34 1 0 0.926389 8.009525 5.322796 35 1 0 -2.214413 8.964403 4.133445 36 1 0 -2.732838 7.066648 8.950103 37 1 0 -1.022251 6.790887 10.478476 38 1 0 0.631139 5.758521 11.978002 39 1 0 3.197662 4.974932 8.616325 40 1 0 1.519736 5.991087 7.106946 41 1 0 1.953466 8.699444 2.408086 42 1 0 0.431366 10.846794 -0.979367 43 1 0 -1.601873 11.484757 0.374397 44 1 0 -0.937120 11.088070 4.821079 45 1 0 -0.268056 10.105707 6.137895 46 1 0 -0.466912 6.501205 3.631078 47 1 0 -2.243081 6.497482 3.631030 48 1 0 -1.358792 7.416855 2.401006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901059 0.000000 3 F 8.709625 5.418572 0.000000 4 O 4.641020 4.240108 4.787513 0.000000 5 N 5.432033 3.906290 5.599143 2.832064 0.000000 6 N 5.896104 5.203792 6.232865 3.088752 1.348148 7 N 7.618355 5.372494 5.632049 4.459957 2.190019 8 N 2.554065 5.257736 7.414395 2.770707 4.353349 9 N 9.344915 12.688320 13.172150 9.028149 10.139868 10 C 7.181952 5.876571 6.199170 4.045915 2.079071 11 C 6.597027 4.063379 5.212232 3.771184 1.346063 12 C 4.084001 3.014618 5.819223 2.420280 1.442581 13 C 4.031117 2.884026 4.877133 1.400185 2.493282 14 C 2.844015 3.000759 5.875833 2.435428 3.840858 15 C 3.713076 3.808937 5.599635 2.947749 5.045521 16 C 1.736424 4.218819 7.160768 2.934987 4.249360 17 C 1.714053 6.321797 9.526811 4.985450 5.901495 18 C 2.541494 6.339693 8.782968 4.083433 5.313871 19 C 8.185993 11.570891 12.269357 7.992960 9.138662 20 C 3.980864 7.625200 9.485588 4.762433 6.020248 21 C 4.697931 8.713689 10.840396 6.085294 7.015102 22 C 6.071567 9.940637 11.639980 6.972785 7.924036 23 C 6.761482 10.211189 11.226610 6.778094 7.969558 24 C 6.292204 9.304059 9.923795 5.619876 7.107073 25 C 4.977315 7.983474 8.982723 4.481072 6.083750 26 C 5.256930 2.374208 3.622553 2.353606 3.021946 27 C 6.417925 3.623490 2.346007 2.642790 3.658335 28 C 7.586658 4.078024 1.340549 4.028102 4.680070 29 C 7.828665 3.615615 2.348741 4.940038 5.159472 30 C 6.912644 2.342875 3.606018 4.791529 4.727423 31 C 5.592365 1.354146 4.064679 3.680881 3.697015 32 H 7.958772 6.951682 6.862687 4.775476 3.120935 33 H 6.797267 3.464969 4.970757 4.249405 2.136310 34 H 4.122289 4.779125 5.735681 0.975561 3.190412 35 H 2.839134 2.280290 6.221612 3.353557 4.118654 36 H 2.449744 7.231749 10.606370 6.049558 6.826087 37 H 4.422132 8.720641 11.366128 6.586261 7.266667 38 H 6.770241 10.802910 12.688146 7.994942 8.774142 39 H 7.117944 9.747025 9.766562 5.807394 7.434718 40 H 4.918944 7.363754 7.973233 3.628618 5.583820 41 H 6.557797 4.511545 2.590994 2.242354 3.760682 42 H 8.862625 4.504068 2.591339 5.983822 6.128628 43 H 7.350810 2.553768 4.506403 5.760902 5.460580 44 H 4.160920 2.309125 6.127634 3.357487 2.073969 45 H 3.483780 3.832563 6.766299 2.730946 2.038782 46 H 4.208503 4.648555 5.475510 2.606214 5.159373 47 H 3.464909 4.391629 6.574665 3.931713 5.952311 48 H 4.607351 3.473642 4.880700 3.346233 5.256004 6 7 8 9 10 6 N 0.000000 7 N 2.261871 0.000000 8 N 4.401958 6.394197 0.000000 9 N 9.136266 11.200191 7.629351 0.000000 10 C 1.320581 1.357115 5.690194 9.885136 0.000000 11 C 2.202414 1.319381 5.640974 11.296679 2.083482 12 C 2.425755 3.598284 3.366576 10.040022 3.464632 13 C 3.299645 4.400558 2.969185 10.012990 4.285188 14 C 4.597761 5.887260 2.477420 10.048582 5.714846 15 C 5.728061 6.914917 3.171865 10.358747 6.766497 16 C 4.680408 6.408429 1.303406 8.889433 5.951509 17 C 5.980806 8.009744 2.305064 7.756834 7.297272 18 C 5.191267 7.326069 1.377292 6.859997 6.492439 19 C 8.199077 10.324568 6.484208 1.162005 9.034319 20 C 5.574989 7.813908 2.460843 5.391145 6.787228 21 C 6.483349 8.741338 3.729823 4.829950 7.652108 22 C 7.209065 9.457567 4.874336 3.507958 8.265092 23 C 7.140291 9.336562 5.086698 2.591451 8.097661 24 C 6.321401 8.469254 4.248147 3.510941 7.278869 25 C 5.487006 7.669023 2.867488 4.833188 6.582787 26 C 4.048496 4.375216 4.427107 11.352342 4.674191 27 C 4.427835 4.466356 5.187656 11.526513 4.796879 28 C 5.519937 5.054782 6.537265 12.842308 5.656952 29 C 6.211991 5.533728 7.208403 13.928001 6.339866 30 C 5.948532 5.456112 6.686718 13.794174 6.247069 31 C 4.935373 4.898875 5.360218 12.571835 5.465132 32 H 2.099345 2.149250 6.303146 9.569386 1.081600 33 H 3.231104 2.147009 6.143200 12.247598 3.143836 34 H 3.199646 4.960534 1.934963 8.167338 4.322547 35 H 5.079906 6.137907 3.321092 10.944332 6.140978 36 H 6.848230 8.900568 3.348412 7.710763 8.149314 37 H 6.848359 9.068798 4.069993 5.633909 8.045521 38 H 8.038857 10.270684 5.833652 3.487253 9.063749 39 H 6.587648 8.611947 4.888859 3.493258 7.420122 40 H 5.080916 7.149890 2.518899 5.648688 6.151906 41 H 4.209492 4.508137 4.932198 10.721125 4.582638 42 H 7.161435 6.262079 8.282172 14.930802 7.168601 43 H 6.744269 6.138581 7.445764 14.704046 7.020416 44 H 3.253442 3.964476 4.087345 10.975847 4.115191 45 H 2.502497 4.182158 2.753428 9.218695 3.735514 46 H 5.619284 6.926404 2.989766 9.632833 6.636333 47 H 6.623255 7.908195 3.468776 10.533458 7.725951 48 H 6.083373 6.932411 4.178975 11.322325 6.980387 11 12 13 14 15 11 C 0.000000 12 C 2.523529 0.000000 13 C 3.369341 1.552565 0.000000 14 C 4.788870 2.543595 1.564176 0.000000 15 C 5.876359 3.914639 2.558302 1.532856 0.000000 16 C 5.438589 2.964576 2.519360 1.503015 2.479524 17 C 7.199420 4.781058 4.813699 3.912251 4.671075 18 C 6.648602 4.376705 4.267354 3.668544 4.345449 19 C 10.334728 8.961973 8.928683 8.917638 9.258267 20 C 7.354897 5.356318 5.280601 4.931189 5.476106 21 C 8.346902 6.399671 6.525623 6.143210 6.766019 22 C 9.221915 7.479756 7.592575 7.340993 7.880587 23 C 9.217445 7.671343 7.627885 7.540207 7.929184 24 C 8.326946 6.825772 6.596037 6.595290 6.867501 25 C 7.353036 5.626415 5.339915 5.233441 5.558142 26 C 3.298288 2.513470 1.523509 2.534423 2.996250 27 C 3.696372 3.578180 2.531543 3.620711 3.664365 28 C 4.366627 4.718634 3.806425 4.768499 4.659679 29 C 4.692413 5.077560 4.349412 5.121874 5.099196 30 C 4.379412 4.391021 3.847936 4.419987 4.640280 31 C 3.689339 3.108429 2.562000 3.122462 3.617187 32 H 3.127825 4.450581 5.212545 6.616806 7.616254 33 H 1.081260 2.861100 3.566945 4.865565 5.896040 34 H 4.331697 2.644346 1.921752 2.490437 3.086519 35 H 4.919293 2.741157 2.168182 1.093899 2.155216 36 H 8.120911 5.739979 5.873264 4.948660 5.670319 37 H 8.594675 6.551800 6.816182 6.308742 7.043896 38 H 10.062183 8.342281 8.555267 8.273087 8.860316 39 H 8.571861 7.283389 6.938275 7.072037 7.210044 40 H 6.798382 5.136210 4.620821 4.607298 4.784887 41 H 3.966116 3.815510 2.721384 3.861044 3.816230 42 H 5.525055 6.125253 5.433209 6.173255 6.064405 43 H 5.038363 5.072143 4.697001 5.094314 5.353491 44 H 2.734354 1.091650 2.187267 2.820250 4.228946 45 H 3.303400 1.091653 2.176967 2.726341 4.169657 46 H 6.040226 4.213041 2.775739 2.166244 1.092318 47 H 6.834892 4.710542 3.511394 2.172153 1.093114 48 H 5.861951 4.238154 2.825473 2.173050 1.092780 16 17 18 19 20 16 C 0.000000 17 C 2.431664 0.000000 18 C 2.227540 1.370970 0.000000 19 C 7.736533 6.608870 5.698009 0.000000 20 C 3.594343 2.534659 1.468981 4.229148 0.000000 21 C 4.719692 3.027878 2.501683 3.716844 1.401811 22 C 5.975328 4.404718 3.772540 2.451541 2.423070 23 C 6.323332 5.204584 4.268579 1.429448 2.799703 24 C 5.539727 4.940780 3.761833 2.452645 2.422984 25 C 4.156466 3.760975 2.484622 3.718633 1.401151 26 C 3.860500 6.241046 5.753439 10.296111 6.762769 27 C 4.870700 7.235191 6.554343 10.535154 7.373259 28 C 6.125295 8.527347 7.907061 11.871546 8.753379 29 C 6.573264 8.982790 8.550088 12.917614 9.547263 30 C 5.866977 8.209402 7.959188 12.733058 9.091725 31 C 4.524716 6.847168 6.605740 11.490214 7.762046 32 H 6.730930 7.884960 6.992755 8.812124 7.074186 33 H 5.725737 7.627785 7.207665 11.256795 8.061071 34 H 2.448146 4.196528 3.180751 7.105304 3.788104 35 H 2.118586 4.259301 4.329448 9.799827 5.699330 36 H 3.490729 1.080473 2.213913 6.603037 2.937754 37 H 4.825833 2.740555 2.727860 4.582777 2.161564 38 H 6.864290 5.069671 4.647637 2.671540 3.407079 39 H 6.182289 5.880290 4.631884 2.674001 3.406797 40 H 3.775703 4.030059 2.683487 4.593809 2.150323 41 H 4.888593 7.134325 6.277353 9.772739 6.909734 42 H 7.638100 10.049972 9.627091 13.936159 10.618203 43 H 6.510960 8.767472 8.658913 13.624832 9.866098 44 H 3.388259 5.144632 5.009646 9.882133 6.128291 45 H 2.544913 3.912138 3.525003 8.126546 4.472122 46 H 2.764508 4.797857 4.188510 8.569516 5.083637 47 H 2.690500 4.481498 4.393025 9.424862 5.577182 48 H 3.434204 5.704510 5.401749 10.237726 6.524353 21 22 23 24 25 21 C 0.000000 22 C 1.384580 0.000000 23 C 2.410563 1.401531 0.000000 24 C 2.787385 2.425024 1.400490 0.000000 25 C 2.413438 2.787999 2.410949 1.385682 0.000000 26 C 8.034292 9.076873 9.034220 7.926534 6.714636 27 C 8.703882 9.613382 9.371593 8.150870 7.064382 28 C 10.086895 10.997016 10.731679 9.489592 8.427054 29 C 10.843977 11.853786 11.715202 10.528092 9.384286 30 C 10.322848 11.432269 11.456261 10.363675 9.131411 31 C 8.968035 10.100952 10.185524 9.144693 7.881052 32 H 7.844121 8.288024 8.018058 7.257263 6.754560 33 H 9.083164 10.041536 10.090598 9.180033 8.126996 34 H 5.116206 6.007899 5.852990 4.735231 3.545686 35 H 6.799909 8.069608 8.399198 7.541846 6.166889 36 H 2.929804 4.249372 5.271242 5.283018 4.287093 37 H 1.085267 2.133375 3.389102 3.872395 3.401656 38 H 2.147787 1.084701 2.156829 3.406821 3.872661 39 H 3.872145 3.407164 2.156088 1.084773 2.148433 40 H 3.394865 3.872228 3.394922 2.143834 1.084254 41 H 8.258109 9.052960 8.679813 7.407199 6.421977 42 H 11.921690 12.920587 12.753408 11.545912 10.423851 43 H 11.050409 12.212056 12.319438 11.273058 10.008216 44 H 7.093235 8.250821 8.563018 7.784432 6.548427 45 H 5.413235 6.515740 6.816475 6.096447 4.904245 46 H 6.439691 7.425345 7.303540 6.145981 4.916772 47 H 6.774296 7.928278 8.081753 7.116185 5.805898 48 H 7.829060 8.930912 8.930989 7.818199 6.536759 26 27 28 29 30 26 C 0.000000 27 C 1.394848 0.000000 28 C 2.408778 1.386290 0.000000 29 C 2.826051 2.428814 1.385987 0.000000 30 C 2.443806 2.786445 2.383132 1.390739 0.000000 31 C 1.395826 2.380454 2.724155 2.395070 1.384785 32 H 5.649902 5.640079 6.475791 7.247241 7.255682 33 H 3.120795 3.603110 4.012910 4.034180 3.598183 34 H 3.194332 3.608462 4.993605 5.875333 5.633022 35 H 2.759070 4.037469 4.994667 5.049184 4.095841 36 H 7.295059 8.311221 9.598093 10.022645 9.204433 37 H 8.334899 9.145401 10.514856 11.157792 10.512268 38 H 10.055496 10.637288 12.022892 12.850089 12.382534 39 H 8.151684 8.191578 9.476803 10.608199 10.585450 40 H 5.894404 6.128101 7.468661 8.475258 8.314334 41 H 2.145906 1.082850 2.148953 3.405197 3.869223 42 H 3.909955 3.404551 2.146864 1.084132 2.164868 43 H 3.410868 3.870369 3.381329 2.164942 1.084479 44 H 2.729294 3.974145 4.910262 4.965173 4.034016 45 H 3.459071 4.487528 5.711417 6.131135 5.425453 46 H 3.319041 3.651723 4.736415 5.442516 5.224871 47 H 4.006525 4.726373 5.641511 5.963820 5.410279 48 H 2.664038 3.189357 3.929278 4.239617 3.853163 31 32 33 34 35 31 C 0.000000 32 H 6.507673 0.000000 33 H 3.108560 4.159287 0.000000 34 H 4.432846 4.953585 4.910068 0.000000 35 H 2.824440 7.116863 4.795531 3.491559 0.000000 36 H 7.844553 8.685384 8.556579 5.237969 5.202926 37 H 9.134711 8.303255 9.268522 5.644760 6.812110 38 H 11.035548 9.042511 10.887099 7.031783 8.939347 39 H 9.443127 7.311202 9.446815 5.021431 8.081006 40 H 7.122811 6.395145 7.530313 2.758504 5.623716 41 H 3.368401 5.284113 4.147081 3.166450 4.518659 42 H 3.389563 8.033765 4.801223 6.929098 6.056764 43 H 2.135111 8.048856 4.125853 6.554082 4.567037 44 H 2.793580 5.150690 2.702020 3.633432 2.571824 45 H 4.098806 4.582046 3.797980 2.546579 3.018063 46 H 4.246501 7.379343 6.211825 2.660494 3.061613 47 H 4.429851 8.570587 6.826829 3.897934 2.517726 48 H 3.068147 7.875832 5.717389 3.756350 2.475548 36 37 38 39 40 36 H 0.000000 37 H 2.310427 0.000000 38 H 4.711233 2.459280 0.000000 39 H 6.297421 4.957113 4.301386 0.000000 40 H 4.757987 4.297510 4.956902 2.475123 0.000000 41 H 8.211300 8.810713 10.098558 7.345900 5.440827 42 H 11.085850 12.241142 13.922064 11.584838 9.494783 43 H 9.712955 11.156199 13.130871 11.547413 9.233204 44 H 6.036992 7.104870 9.060082 8.298842 6.102505 45 H 4.818666 5.513391 7.335764 6.669233 4.589701 46 H 5.809145 6.875985 8.451535 6.372700 4.035920 47 H 5.371811 6.961611 8.858846 7.534787 5.147545 48 H 6.700844 8.108675 9.921127 8.084210 5.697772 41 42 43 44 45 41 H 0.000000 42 H 4.289842 0.000000 43 H 4.953211 2.524626 0.000000 44 H 4.459098 5.964574 4.513561 0.000000 45 H 4.563355 7.189842 6.074435 1.773891 0.000000 46 H 3.490873 6.399004 6.060519 4.761988 4.395010 47 H 4.894409 6.879313 5.990803 4.918867 4.817094 48 H 3.551921 5.137711 4.551270 4.417283 4.731171 46 47 48 46 H 0.000000 47 H 1.776173 0.000000 48 H 1.773962 1.772053 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2310605 0.0725012 0.0655966 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4112429935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000080 0.000045 -0.000048 Rot= 1.000000 -0.000002 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1109 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2587. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1109 584. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129392 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020136 -0.000018374 -0.000000954 2 9 0.000005647 0.000008444 -0.000014488 3 9 0.000041528 -0.000012189 -0.000021812 4 8 0.000024071 -0.000000442 0.000013581 5 7 0.000021418 0.000064571 -0.000011325 6 7 0.000022100 -0.000019259 0.000030274 7 7 0.000039614 0.000034067 -0.000012675 8 7 -0.000083387 -0.000077619 0.000033837 9 7 0.000033196 0.000018363 0.000012465 10 6 -0.000038630 -0.000011306 -0.000007858 11 6 -0.000008823 -0.000011730 -0.000007437 12 6 -0.000030119 -0.000022152 0.000019474 13 6 0.000002133 0.000032193 -0.000040201 14 6 -0.000041032 -0.000034502 0.000028052 15 6 0.000004850 0.000002258 -0.000001517 16 6 0.000029963 0.000000920 0.000004084 17 6 -0.000007005 0.000019575 0.000001426 18 6 -0.000003509 -0.000007608 -0.000008837 19 6 -0.000052652 -0.000041145 -0.000012070 20 6 -0.000003901 -0.000001926 0.000002325 21 6 -0.000009974 0.000001694 -0.000006994 22 6 0.000018401 -0.000008603 0.000021999 23 6 0.000006219 0.000027050 -0.000004652 24 6 0.000021613 -0.000006580 0.000005369 25 6 -0.000003357 -0.000001246 -0.000006100 26 6 -0.000019178 0.000017601 0.000003844 27 6 0.000000855 0.000006454 -0.000004856 28 6 -0.000034303 0.000012272 0.000035311 29 6 -0.000005504 0.000000195 -0.000004419 30 6 0.000001692 0.000000945 -0.000005361 31 6 0.000003882 -0.000018799 0.000013505 32 1 -0.000003910 0.000001213 -0.000000663 33 1 0.000009046 0.000009657 0.000007650 34 1 0.000087331 0.000040959 -0.000040278 35 1 -0.000000718 -0.000020339 0.000000097 36 1 -0.000000010 0.000002283 -0.000001529 37 1 0.000001764 -0.000007421 0.000000638 38 1 -0.000002342 0.000000950 -0.000004560 39 1 -0.000004074 0.000003043 -0.000000376 40 1 -0.000004152 0.000000423 0.000006913 41 1 0.000005044 -0.000002904 -0.000007522 42 1 0.000000018 0.000002337 -0.000000656 43 1 0.000003547 -0.000000294 0.000000974 44 1 0.000005968 0.000009743 0.000005750 45 1 0.000007717 0.000014233 -0.000019971 46 1 -0.000014535 -0.000008622 -0.000008476 47 1 -0.000004998 0.000003103 0.000001918 48 1 -0.000001369 -0.000001485 0.000006099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087331 RMS 0.000021256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221757 RMS 0.000035415 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= -2.61D-07 DEPred=-2.82D-07 R= 9.25D-01 Trust test= 9.25D-01 RLast= 3.72D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00244 0.00299 0.00331 0.00767 0.00942 Eigenvalues --- 0.01094 0.01167 0.01307 0.01560 0.01647 Eigenvalues --- 0.01802 0.01824 0.02043 0.02078 0.02078 Eigenvalues --- 0.02139 0.02148 0.02162 0.02182 0.02183 Eigenvalues --- 0.02185 0.02210 0.02213 0.02219 0.02222 Eigenvalues --- 0.02236 0.02244 0.02252 0.02264 0.02269 Eigenvalues --- 0.02340 0.02396 0.02496 0.02516 0.02609 Eigenvalues --- 0.03083 0.04106 0.04497 0.04971 0.05198 Eigenvalues --- 0.05504 0.05595 0.05634 0.05787 0.05954 Eigenvalues --- 0.07040 0.07874 0.08281 0.09612 0.12704 Eigenvalues --- 0.14372 0.15724 0.15935 0.15992 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16020 0.16066 0.16230 0.17026 Eigenvalues --- 0.18865 0.19339 0.20330 0.22029 0.22159 Eigenvalues --- 0.22350 0.22872 0.23331 0.23528 0.23726 Eigenvalues --- 0.23830 0.23941 0.24608 0.24883 0.24989 Eigenvalues --- 0.24998 0.25012 0.25138 0.25269 0.25820 Eigenvalues --- 0.27031 0.27640 0.29168 0.29535 0.30444 Eigenvalues --- 0.30941 0.32178 0.33460 0.34430 0.34471 Eigenvalues --- 0.34515 0.34589 0.34652 0.34796 0.35326 Eigenvalues --- 0.35418 0.35433 0.35457 0.35483 0.35493 Eigenvalues --- 0.35644 0.35814 0.35863 0.35908 0.36026 Eigenvalues --- 0.38336 0.39266 0.40975 0.41725 0.42444 Eigenvalues --- 0.43002 0.43400 0.45518 0.45677 0.45887 Eigenvalues --- 0.46734 0.46893 0.47016 0.47553 0.47652 Eigenvalues --- 0.47756 0.48111 0.48783 0.50310 0.52309 Eigenvalues --- 0.52878 0.53987 0.54372 0.56745 0.59418 Eigenvalues --- 0.63347 0.63859 1.26445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.92742599D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24327 0.48674 0.01797 -0.53192 -0.68690 RFO-DIIS coefs: 0.20199 0.36675 -0.00498 -0.02800 -0.06491 Iteration 1 RMS(Cart)= 0.00417478 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28137 0.00003 0.00000 0.00007 0.00007 3.28144 R2 3.23909 -0.00002 0.00004 -0.00012 -0.00008 3.23901 R3 2.55897 -0.00001 0.00007 -0.00007 0.00001 2.55897 R4 2.53327 0.00005 -0.00025 0.00030 0.00005 2.53332 R5 2.64597 0.00006 -0.00034 0.00050 0.00016 2.64613 R6 1.84354 -0.00007 0.00002 -0.00021 -0.00020 1.84335 R7 2.54763 0.00002 -0.00006 0.00010 0.00004 2.54767 R8 2.54369 0.00002 0.00015 -0.00010 0.00005 2.54374 R9 2.72608 0.00007 -0.00013 0.00026 0.00014 2.72622 R10 2.49554 -0.00001 -0.00000 -0.00000 -0.00000 2.49553 R11 2.56458 0.00001 0.00003 -0.00004 -0.00000 2.56457 R12 2.49327 0.00002 -0.00014 0.00019 0.00005 2.49332 R13 2.46308 0.00000 0.00011 -0.00015 -0.00004 2.46304 R14 2.60270 0.00002 0.00008 -0.00013 -0.00005 2.60266 R15 2.19587 0.00002 0.00001 0.00000 0.00001 2.19588 R16 2.04393 -0.00000 -0.00000 0.00000 0.00000 2.04393 R17 2.04329 -0.00001 -0.00001 0.00000 -0.00001 2.04328 R18 2.93392 0.00005 0.00024 -0.00014 0.00010 2.93402 R19 2.06292 -0.00000 -0.00003 0.00002 -0.00001 2.06291 R20 2.06292 -0.00002 -0.00007 0.00007 0.00000 2.06293 R21 2.95586 0.00021 0.00052 -0.00010 0.00042 2.95629 R22 2.87902 0.00001 -0.00001 0.00024 0.00023 2.87924 R23 2.89668 0.00000 -0.00003 0.00004 0.00001 2.89669 R24 2.84029 0.00008 0.00034 -0.00042 -0.00007 2.84021 R25 2.06717 -0.00001 -0.00009 0.00008 -0.00001 2.06716 R26 2.06418 -0.00001 -0.00001 -0.00000 -0.00001 2.06417 R27 2.06569 0.00000 -0.00007 0.00008 0.00001 2.06570 R28 2.06505 -0.00001 0.00006 -0.00011 -0.00004 2.06501 R29 2.59076 -0.00001 -0.00006 0.00012 0.00006 2.59082 R30 2.04180 -0.00000 0.00002 -0.00003 -0.00001 2.04179 R31 2.77597 0.00002 0.00001 0.00001 0.00002 2.77600 R32 2.70127 -0.00000 -0.00012 0.00013 0.00001 2.70128 R33 2.64904 0.00001 0.00012 -0.00012 -0.00000 2.64903 R34 2.64779 0.00000 0.00019 -0.00023 -0.00004 2.64775 R35 2.61648 0.00002 -0.00013 0.00017 0.00004 2.61652 R36 2.05086 -0.00000 -0.00001 -0.00000 -0.00001 2.05085 R37 2.64851 -0.00001 0.00018 -0.00021 -0.00003 2.64848 R38 2.04979 -0.00000 0.00003 -0.00004 -0.00001 2.04978 R39 2.64654 0.00000 0.00008 -0.00009 -0.00001 2.64653 R40 2.61856 0.00001 -0.00011 0.00015 0.00004 2.61860 R41 2.04992 -0.00000 0.00005 -0.00007 -0.00002 2.04991 R42 2.04894 -0.00001 -0.00000 -0.00002 -0.00002 2.04892 R43 2.63588 0.00001 -0.00001 0.00006 0.00005 2.63593 R44 2.63773 -0.00000 -0.00003 0.00005 0.00003 2.63776 R45 2.61971 -0.00001 0.00009 -0.00010 -0.00002 2.61969 R46 2.04629 0.00000 0.00003 -0.00004 -0.00001 2.04628 R47 2.61914 -0.00000 0.00010 -0.00012 -0.00002 2.61911 R48 2.62812 -0.00001 -0.00005 0.00003 -0.00002 2.62810 R49 2.04871 0.00000 0.00003 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0.00001 0.00008 0.00025 0.00033 -1.10547 D62 0.98750 0.00000 0.00017 0.00005 0.00021 0.98772 D63 2.36263 -0.00001 -0.00222 -0.00021 -0.00242 2.36021 D64 -0.80462 -0.00005 -0.00256 -0.00116 -0.00372 -0.80834 D65 -1.77349 0.00002 -0.00212 0.00046 -0.00166 -1.77516 D66 1.34244 -0.00002 -0.00246 -0.00050 -0.00296 1.33948 D67 0.30179 -0.00003 -0.00232 0.00008 -0.00224 0.29955 D68 -2.86546 -0.00006 -0.00266 -0.00088 -0.00354 -2.86900 D69 -0.01285 0.00001 -0.00028 0.00123 0.00096 -0.01190 D70 -3.13779 0.00001 0.00013 0.00038 0.00052 -3.13728 D71 3.10227 0.00000 -0.00040 0.00070 0.00030 3.10258 D72 -0.02267 -0.00000 0.00001 -0.00015 -0.00014 -0.02281 D73 2.87080 0.00000 0.00094 -0.00047 0.00046 2.87126 D74 -0.27330 0.00000 0.00082 -0.00025 0.00057 -0.27274 D75 -0.28830 0.00000 0.00051 0.00042 0.00093 -0.28737 D76 2.85079 0.00000 0.00039 0.00064 0.00103 2.85182 D77 3.12754 0.00000 -0.00012 0.00027 0.00015 3.12769 D78 -0.03414 0.00000 -0.00004 0.00021 0.00017 -0.03397 D79 -0.01157 0.00000 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-0.00024 0.00039 0.00015 0.00010 D116 3.14072 0.00000 -0.00010 0.00011 0.00001 3.14073 D117 -0.00017 -0.00000 0.00007 -0.00017 -0.00010 -0.00027 D118 -3.14076 -0.00000 0.00009 -0.00024 -0.00015 -3.14091 D119 -3.14093 0.00000 -0.00008 0.00012 0.00004 -3.14089 D120 0.00166 -0.00000 -0.00005 0.00004 -0.00001 0.00165 D121 3.13859 -0.00000 -0.00023 0.00013 -0.00010 3.13849 D122 0.00003 0.00000 0.00024 -0.00029 -0.00006 -0.00003 D123 -0.00397 -0.00000 -0.00025 0.00020 -0.00005 -0.00402 D124 3.14065 0.00000 0.00021 -0.00022 -0.00001 3.14064 Item Value Threshold Converged? Maximum Force 0.000222 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.017716 0.000006 NO RMS Displacement 0.004176 0.000004 NO Predicted change in Energy=-9.613667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962097 7.971499 6.685271 2 9 0 -2.018048 10.803318 2.800481 3 9 0 2.366754 9.395469 -0.054799 4 8 0 1.083918 8.432699 4.455846 5 7 0 1.115217 11.190801 5.098594 6 7 0 2.097446 10.919311 5.981252 7 7 0 2.728763 12.577140 4.578029 8 7 0 -0.484687 7.381787 6.489121 9 7 0 3.758230 4.215458 11.982415 10 6 0 3.039026 11.775205 5.627978 11 6 0 1.510010 12.175945 4.270591 12 6 0 -0.112475 10.433206 5.106821 13 6 0 -0.056676 9.194116 4.172925 14 6 0 -1.348744 8.334840 4.371807 15 6 0 -1.352043 7.108573 3.452067 16 6 0 -1.469174 7.889507 5.802230 17 6 0 -2.182026 7.279166 8.045416 18 6 0 -0.861645 7.035878 7.767838 19 6 0 2.977334 4.697847 11.269834 20 6 0 0.125431 6.444935 8.681297 21 6 0 -0.111326 6.375494 10.061222 22 6 0 0.817835 5.801904 10.912561 23 6 0 2.014932 5.289644 10.394108 24 6 0 2.266830 5.362481 9.018392 25 6 0 1.328410 5.935371 8.174984 26 6 0 0.056711 9.651447 2.723980 27 6 0 1.174105 9.306813 1.963504 28 6 0 1.281757 9.742594 0.651908 29 6 0 0.308818 10.522912 0.047408 30 6 0 -0.810509 10.874540 0.794130 31 6 0 -0.915752 10.437792 2.104022 32 1 0 3.982973 11.826167 6.153549 33 1 0 0.884436 12.564711 3.478992 34 1 0 0.932476 8.013482 5.323509 35 1 0 -2.212060 8.963156 4.134101 36 1 0 -2.732137 7.070928 8.951744 37 1 0 -1.022751 6.790005 10.479889 38 1 0 0.628695 5.754787 11.979599 39 1 0 3.194594 4.967590 8.618355 40 1 0 1.518547 5.986724 7.108779 41 1 0 1.954658 8.701456 2.407161 42 1 0 0.428767 10.845323 -0.980700 43 1 0 -1.604075 11.482642 0.373950 44 1 0 -0.937528 11.088441 4.821081 45 1 0 -0.265067 10.108204 6.137741 46 1 0 -0.462968 6.500630 3.633983 47 1 0 -2.239086 6.496191 3.633876 48 1 0 -1.355160 7.414881 2.403122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899186 0.000000 3 F 8.709356 5.418593 0.000000 4 O 4.642551 4.240549 4.787329 0.000000 5 N 5.431938 3.904974 5.598841 2.832178 0.000000 6 N 5.897815 5.202696 6.231255 3.088259 1.348171 7 N 7.618287 5.370133 5.631800 4.460587 2.190081 8 N 2.554173 5.259670 7.416772 2.774733 4.359110 9 N 9.345073 12.691462 13.178135 9.032514 10.150267 10 C 7.183281 5.874802 6.197503 4.045823 2.079138 11 C 6.596044 4.061099 5.212874 3.771971 1.346090 12 C 4.083118 3.014531 5.819433 2.420155 1.442653 13 C 4.030899 2.884460 4.877213 1.400270 2.493381 14 C 2.843773 3.001735 5.875772 2.436079 3.841333 15 C 3.713560 3.810415 5.599772 2.948693 5.046089 16 C 1.736463 4.219248 7.161498 2.937020 4.251203 17 C 1.714010 6.321066 9.528043 4.988190 5.903936 18 C 2.541503 6.340781 8.785435 4.087250 5.319420 19 C 8.186077 11.574133 12.275494 7.997785 9.149324 20 C 3.980873 7.627189 9.489392 4.767005 6.028158 21 C 4.697997 8.715479 10.844123 6.089412 7.022768 22 C 6.071656 9.942947 11.644562 6.977180 7.932897 23 C 6.761556 10.214142 11.232152 6.782959 7.979699 24 C 6.292226 9.307272 9.929641 5.625153 7.117608 25 C 4.977301 7.986300 8.987757 4.486470 6.093372 26 C 5.256163 2.374296 3.622629 2.353691 3.021397 27 C 6.417657 3.623520 2.346022 2.642722 3.658096 28 C 7.586076 4.078016 1.340578 4.028016 4.679536 29 C 7.827504 3.615570 2.348759 4.940050 5.158569 30 C 6.911043 2.342790 3.606013 4.791618 4.726188 31 C 5.590883 1.354149 4.064700 3.681053 3.695851 32 H 7.960854 6.949931 6.860324 4.775179 3.121000 33 H 6.795119 3.462267 4.972830 4.250595 2.136352 34 H 4.125998 4.780632 5.735262 0.975457 3.190508 35 H 2.838029 2.280872 6.220877 3.353859 4.118668 36 H 2.449655 7.230400 10.607544 6.052255 6.828049 37 H 4.422230 8.721846 11.369117 6.589809 7.272980 38 H 6.770340 10.805050 12.692602 7.999080 8.782663 39 H 7.117944 9.750641 9.773178 5.812779 7.445862 40 H 4.918827 7.366716 7.978461 3.634521 5.593383 41 H 6.558166 4.511642 2.590893 2.242215 3.761025 42 H 8.861373 4.503998 2.591363 5.983813 6.127674 43 H 7.348818 2.553607 4.506395 5.761019 5.459120 44 H 4.158055 2.309035 6.128510 3.357470 2.073947 45 H 3.484145 3.833201 6.766241 2.730539 2.038879 46 H 4.209449 4.650389 5.476726 2.607912 5.160761 47 H 3.465586 4.392579 6.574640 3.932944 5.952824 48 H 4.607480 3.475460 4.880241 3.346451 5.256036 6 7 8 9 10 6 N 0.000000 7 N 2.261856 0.000000 8 N 4.409015 6.400798 0.000000 9 N 9.149525 11.216170 7.629172 0.000000 10 C 1.320579 1.357114 5.697388 9.901813 0.000000 11 C 2.202401 1.319406 5.646648 11.309115 2.083502 12 C 2.425836 3.598431 3.370527 10.045723 3.464755 13 C 3.299483 4.400867 2.971951 10.016421 4.285157 14 C 4.598481 5.887758 2.477483 10.048475 5.715470 15 C 5.728654 6.915634 3.170276 10.356247 6.767092 16 C 4.683219 6.410558 1.303385 8.889268 5.954232 17 C 5.985425 8.012936 2.305113 7.757120 7.301901 18 C 5.198958 7.332905 1.377268 6.860079 6.500419 19 C 8.212790 10.340469 6.484161 1.162011 9.051151 20 C 5.585618 7.824199 2.460808 5.391212 6.798792 21 C 6.493928 8.751681 3.729870 4.830135 7.663892 22 C 7.221015 9.470045 4.874363 3.508179 8.278938 23 C 7.153548 9.351146 5.086657 2.591464 8.113400 24 C 6.334925 8.484192 4.248018 3.510750 7.294808 25 C 5.499413 7.681938 2.867330 4.833079 6.596750 26 C 4.047456 4.374590 4.429531 11.356489 4.673089 27 C 4.426625 4.466289 5.190233 11.531616 4.795754 28 C 5.518326 5.053998 6.539632 12.847667 5.655154 29 C 6.210219 5.531953 7.210546 13.932939 6.337589 30 C 5.946801 5.453731 6.688677 13.798350 6.244694 31 C 4.933977 4.896938 5.362282 12.575619 5.463259 32 H 2.099354 2.149248 6.310713 9.589008 1.081600 33 H 3.231105 2.146993 6.148014 12.258749 3.143839 34 H 3.199004 4.960783 1.940629 8.170123 4.322131 35 H 5.080389 6.137563 3.321244 10.944452 6.141107 36 H 6.852645 8.903324 3.348459 7.711260 8.153769 37 H 6.857443 9.077265 4.070129 5.634151 8.055512 38 H 8.050447 10.282899 5.833704 3.487625 9.077346 39 H 6.601592 8.628237 4.888669 3.492892 7.437080 40 H 5.092824 7.162604 2.518556 5.648531 6.165317 41 H 4.208728 4.509194 4.935010 10.726721 4.582297 42 H 7.159522 6.260083 8.284244 14.935956 7.166085 43 H 6.742436 6.135608 7.447507 14.707914 7.017748 44 H 3.253563 3.964465 4.089830 10.980563 4.115302 45 H 2.502769 4.182268 2.757725 9.223426 3.735744 46 H 5.620510 6.928372 2.988096 9.629997 6.637855 47 H 6.624173 7.908785 3.466211 10.529370 7.726765 48 H 6.083136 6.932357 4.177823 11.320156 6.980043 11 12 13 14 15 11 C 0.000000 12 C 2.523663 0.000000 13 C 3.369770 1.552617 0.000000 14 C 4.789239 2.543963 1.564401 0.000000 15 C 5.877039 3.915090 2.558731 1.532861 0.000000 16 C 5.440130 2.965575 2.520276 1.502976 2.479283 17 C 7.201311 4.781877 4.814596 3.912060 4.670849 18 C 6.654004 4.379966 4.269586 3.668459 4.344152 19 C 10.347192 8.967942 8.932400 8.917704 9.255949 20 C 7.363142 5.360950 5.283615 4.931191 5.474322 21 C 8.354961 6.403992 6.528373 6.143263 6.764445 22 C 9.231644 7.484721 7.595693 7.341069 7.878752 23 C 9.228951 7.677075 7.631486 7.540268 7.926977 24 C 8.338925 6.831818 6.599899 6.595305 6.865061 25 C 7.363561 5.632078 5.343629 5.233428 5.555825 26 C 3.298057 2.513504 1.523630 2.534578 2.996816 27 C 3.696945 3.578336 2.531613 3.620693 3.664629 28 C 4.366711 4.718800 3.806546 4.768538 4.660028 29 C 4.691551 5.077715 4.349617 5.122069 5.099791 30 C 4.377699 4.391051 3.848161 4.420355 4.641163 31 C 3.687752 3.108388 2.562245 3.122937 3.618187 32 H 3.127846 4.450694 5.212420 6.617490 7.616830 33 H 1.081255 2.861289 3.567652 4.865801 5.896779 34 H 4.332237 2.644606 1.922541 2.492583 3.088719 35 H 4.918785 2.741439 2.168070 1.093892 2.155058 36 H 8.122204 5.740294 5.873936 4.948442 5.670319 37 H 8.601081 6.555255 6.818419 6.308839 7.042741 38 H 10.071583 8.346976 8.558205 8.273176 8.858604 39 H 8.584943 7.289755 6.942342 7.072019 7.207374 40 H 6.808952 5.141913 4.624708 4.607170 4.782298 41 H 3.967638 3.815777 2.721415 3.860919 3.816199 42 H 5.524103 6.125414 5.433414 6.173443 6.064982 43 H 5.036071 5.072106 4.697234 5.094773 5.354513 44 H 2.734254 1.091647 2.187344 2.820154 4.229110 45 H 3.303438 1.091653 2.177036 2.727214 4.170389 46 H 6.042112 4.213935 2.776761 2.166404 1.092311 47 H 6.835256 4.710852 3.511736 2.172068 1.093120 48 H 5.862114 4.238460 2.825588 2.173036 1.092758 16 17 18 19 20 16 C 0.000000 17 C 2.431575 0.000000 18 C 2.227417 1.371001 0.000000 19 C 7.736460 6.609015 5.698081 0.000000 20 C 3.594243 2.534689 1.468994 4.229206 0.000000 21 C 4.719640 3.027853 2.501739 3.716862 1.401809 22 C 5.975280 4.404769 3.772616 2.451535 2.423107 23 C 6.323260 5.204710 4.268644 1.429454 2.799755 24 C 5.539611 4.940919 3.761848 2.452660 2.423000 25 C 4.156332 3.761082 2.484599 3.718670 1.401131 26 C 3.861137 6.241581 5.755439 10.300476 6.765802 27 C 4.871499 7.236340 6.556807 10.540492 7.376911 28 C 6.125959 8.528202 7.909295 11.877070 8.756868 29 C 6.573739 8.983001 8.551866 12.922661 9.550265 30 C 5.867310 8.209075 7.960561 12.737333 9.094217 31 C 4.525127 6.846935 6.607174 11.494137 7.764504 32 H 6.733991 7.890601 7.001651 8.831796 7.087157 33 H 5.726644 7.628394 7.211865 11.267874 8.067945 34 H 2.452033 4.200966 3.185800 7.108703 3.792941 35 H 2.118314 4.258533 4.329210 9.800069 5.699324 36 H 3.490642 1.080470 2.213956 6.603265 2.937806 37 H 4.825836 2.740412 2.727935 4.582774 2.161556 38 H 6.864253 5.069683 4.647713 2.671515 3.407106 39 H 6.182142 5.880449 4.631875 2.674005 3.406797 40 H 3.775464 4.030128 2.683356 4.593870 2.150242 41 H 4.889619 7.136173 6.280331 9.778635 6.913952 42 H 7.638532 10.050099 9.628808 13.941386 10.621188 43 H 6.511148 8.766677 8.659936 13.628758 9.868217 44 H 3.387991 5.143510 5.011228 9.886974 6.131338 45 H 2.546578 3.913746 3.528782 8.131636 4.476797 46 H 2.764547 4.798126 4.187384 8.566908 5.081800 47 H 2.689953 4.480846 4.390699 9.420877 5.574049 48 H 3.433978 5.704174 5.400683 10.235788 6.522916 21 22 23 24 25 21 C 0.000000 22 C 1.384602 0.000000 23 C 2.410572 1.401515 0.000000 24 C 2.787349 2.424985 1.400483 0.000000 25 C 2.413388 2.787978 2.410971 1.385702 0.000000 26 C 8.037115 9.080261 9.038297 7.930919 6.718623 27 C 8.707353 9.617532 9.376551 8.156179 7.069153 28 C 10.090254 11.001148 10.736702 9.494936 8.431714 29 C 10.846845 11.857426 11.719731 10.532920 9.388429 30 C 10.325176 11.435286 11.460094 10.367801 9.134954 31 C 8.970306 10.103817 10.189104 9.148558 7.884456 32 H 7.857673 8.304097 8.036271 7.275418 6.770110 33 H 9.089758 10.049773 10.100666 9.190652 8.136192 34 H 5.120396 6.011798 5.856789 4.739248 3.550525 35 H 6.799988 8.069776 8.399395 7.541990 6.166940 36 H 2.929713 4.249414 5.271436 5.283266 4.287294 37 H 1.085263 2.133379 3.389093 3.872356 3.401609 38 H 2.147808 1.084695 2.156801 3.406778 3.872635 39 H 3.872101 3.407117 2.156066 1.084764 2.148445 40 H 3.394783 3.872197 3.394953 2.143882 1.084243 41 H 8.262144 9.057681 8.685356 7.413136 6.427379 42 H 11.924559 12.924283 12.758046 11.550839 10.428018 43 H 11.052353 12.214694 12.322906 11.276820 10.011385 44 H 7.096024 8.254387 8.567479 7.789220 6.552655 45 H 5.417607 6.520414 6.821552 6.101683 4.909386 46 H 6.438067 7.423366 7.301079 6.143211 4.914188 47 H 6.771462 7.925026 8.077942 7.112073 5.802001 48 H 7.827768 8.929398 8.929166 7.816199 6.534899 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408844 1.386282 0.000000 29 C 2.826136 2.428794 1.385974 0.000000 30 C 2.443839 2.786377 2.383088 1.390730 0.000000 31 C 1.395840 2.380412 2.724148 2.395095 1.384789 32 H 5.648618 5.638560 6.473476 7.244504 7.253030 33 H 3.121263 3.604790 4.014301 4.034358 3.596943 34 H 3.194909 3.608424 4.993564 5.875663 5.633731 35 H 2.758533 4.036794 4.993991 5.048635 4.095502 36 H 7.295326 8.312244 9.598772 10.022514 9.203628 37 H 8.337098 9.148186 10.517497 11.159942 10.513914 38 H 10.058708 10.641265 12.026873 12.853579 12.385390 39 H 8.156499 8.197454 9.482820 10.613690 10.590155 40 H 5.898611 6.133146 7.473540 8.479586 8.318054 41 H 2.145940 1.082844 2.148878 3.405131 3.869149 42 H 3.910041 3.404538 2.146861 1.084133 2.164875 43 H 3.410884 3.870297 3.381280 2.164919 1.084475 44 H 2.729706 3.974788 4.911062 4.965999 4.034627 45 H 3.459180 4.487505 5.711453 6.131352 5.425767 46 H 3.320515 3.653105 4.737845 5.444072 5.226532 47 H 4.006773 4.726480 5.641596 5.963979 5.410631 48 H 2.664312 3.189021 3.929165 4.240055 3.854185 31 32 33 34 35 31 C 0.000000 32 H 6.505671 0.000000 33 H 3.107249 4.159283 0.000000 34 H 4.433770 4.952885 4.911033 0.000000 35 H 2.824214 7.117123 4.794648 3.493519 0.000000 36 H 7.843871 8.691081 8.556416 5.242317 5.201989 37 H 9.136352 8.314891 9.273464 5.648722 6.812200 38 H 11.038245 9.058459 10.894989 7.035447 8.939539 39 H 9.447463 7.330544 9.458653 5.025001 8.081149 40 H 7.126388 6.409754 7.539719 2.763768 5.623636 41 H 3.368383 5.283304 4.149571 3.165951 4.518002 42 H 3.389591 8.030688 4.801332 6.929365 6.056212 43 H 2.135100 8.045923 4.123693 6.554944 4.566858 44 H 2.793962 5.150829 2.701874 3.633831 2.571617 45 H 4.099134 4.582302 3.797990 2.546555 3.019352 46 H 4.248181 7.380782 6.213904 2.662795 3.061612 47 H 4.430337 8.571546 6.826955 3.900748 2.517314 48 H 3.069289 7.875330 5.717871 3.757694 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.310010 0.000000 38 H 4.711191 2.459284 0.000000 39 H 6.297722 4.957065 4.301334 0.000000 40 H 4.758185 4.297422 4.956866 2.475194 0.000000 41 H 8.213174 8.814053 10.103098 7.352422 5.446574 42 H 11.085613 12.243268 13.925619 11.590487 9.499119 43 H 9.711555 11.157454 13.133342 11.551767 9.236547 44 H 6.035181 7.106752 9.063405 8.304127 6.106831 45 H 4.819760 5.517134 7.340187 6.674474 4.594648 46 H 5.809728 6.874846 8.449693 6.369609 4.032952 47 H 5.371511 6.959431 8.855785 7.530373 5.143375 48 H 6.700658 8.107720 9.919703 8.081993 5.695703 41 42 43 44 45 41 H 0.000000 42 H 4.289769 0.000000 43 H 4.953132 2.524618 0.000000 44 H 4.459758 5.965445 4.514050 0.000000 45 H 4.563260 7.190059 6.074809 1.773884 0.000000 46 H 3.491939 6.400535 6.062210 4.762606 4.395743 47 H 4.894436 6.879440 5.991248 4.918564 4.817958 48 H 3.551083 5.138150 4.552602 4.417691 4.731773 46 47 48 46 H 0.000000 47 H 1.776123 0.000000 48 H 1.773945 1.772025 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311260 0.0724136 0.0655542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9386852405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.003766 0.001120 -0.001186 Rot= 1.000000 -0.000032 -0.000030 0.000093 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3101 754. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129451 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010206 0.000071055 0.000035696 2 9 0.000010585 -0.000011804 0.000001800 3 9 0.000020116 -0.000005831 -0.000006181 4 8 -0.000005988 -0.000060629 0.000028414 5 7 0.000036705 0.000065424 0.000003400 6 7 0.000022083 -0.000054641 0.000021062 7 7 0.000014469 0.000003845 -0.000038279 8 7 -0.000001486 0.000026271 -0.000014932 9 7 -0.000004517 -0.000004536 0.000016175 10 6 -0.000072965 0.000009803 0.000010930 11 6 0.000005633 -0.000007149 0.000003884 12 6 -0.000022076 -0.000029945 -0.000003310 13 6 -0.000030214 0.000015103 0.000046825 14 6 -0.000014499 0.000007059 -0.000009704 15 6 0.000028361 0.000021553 -0.000011561 16 6 0.000086954 -0.000061736 -0.000042371 17 6 -0.000020602 -0.000068336 -0.000005681 18 6 -0.000007641 0.000051046 0.000023905 19 6 0.000010670 0.000007839 -0.000035223 20 6 -0.000014725 0.000010625 0.000014166 21 6 -0.000003122 -0.000004409 0.000011488 22 6 -0.000007809 0.000004547 0.000006952 23 6 -0.000012543 -0.000000279 0.000011131 24 6 0.000012682 -0.000004272 -0.000010374 25 6 0.000022587 -0.000007011 0.000000672 26 6 0.000014931 -0.000018848 0.000029392 27 6 -0.000003261 -0.000004318 0.000000072 28 6 -0.000016826 -0.000002372 0.000022154 29 6 -0.000003576 0.000012103 -0.000004725 30 6 0.000011577 -0.000002906 -0.000009303 31 6 -0.000015557 -0.000023542 0.000028606 32 1 -0.000004899 -0.000000501 0.000000025 33 1 0.000003927 0.000010632 0.000007712 34 1 -0.000045591 0.000071271 -0.000101225 35 1 -0.000003146 -0.000001193 -0.000015744 36 1 -0.000000784 -0.000011411 -0.000000446 37 1 0.000000761 -0.000007373 0.000003105 38 1 -0.000006914 0.000001251 -0.000000545 39 1 0.000000211 -0.000001018 -0.000004203 40 1 -0.000001017 -0.000000592 -0.000002057 41 1 0.000007514 -0.000002212 -0.000002903 42 1 -0.000001844 0.000001645 -0.000000095 43 1 -0.000000327 -0.000000180 0.000002704 44 1 0.000001152 0.000004371 0.000005792 45 1 0.000002989 -0.000004031 -0.000009712 46 1 -0.000003802 -0.000000402 0.000003973 47 1 -0.000000636 0.000005438 0.000001479 48 1 0.000002258 0.000000594 -0.000012942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101225 RMS 0.000024163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122789 RMS 0.000018808 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.88D-07 DEPred=-9.61D-07 R= 6.12D-01 Trust test= 6.12D-01 RLast= 8.98D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00206 0.00268 0.00332 0.00762 0.00955 Eigenvalues --- 0.01091 0.01164 0.01309 0.01568 0.01656 Eigenvalues --- 0.01801 0.01848 0.02015 0.02075 0.02078 Eigenvalues --- 0.02139 0.02148 0.02153 0.02183 0.02183 Eigenvalues --- 0.02189 0.02211 0.02213 0.02219 0.02236 Eigenvalues --- 0.02241 0.02252 0.02254 0.02264 0.02269 Eigenvalues --- 0.02372 0.02407 0.02473 0.02519 0.02869 Eigenvalues --- 0.03118 0.04446 0.04553 0.05081 0.05367 Eigenvalues --- 0.05526 0.05611 0.05632 0.05828 0.06047 Eigenvalues --- 0.06975 0.08144 0.08318 0.09610 0.12705 Eigenvalues --- 0.14810 0.15772 0.15942 0.15974 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16020 0.16109 0.16449 0.17931 Eigenvalues --- 0.18990 0.19400 0.20340 0.22029 0.22141 Eigenvalues --- 0.22348 0.22874 0.23229 0.23494 0.23670 Eigenvalues --- 0.23792 0.24098 0.24600 0.24885 0.24983 Eigenvalues --- 0.25005 0.25012 0.25133 0.25265 0.25870 Eigenvalues --- 0.27405 0.27725 0.29152 0.29907 0.30391 Eigenvalues --- 0.31334 0.33204 0.33620 0.34436 0.34510 Eigenvalues --- 0.34551 0.34621 0.34723 0.34830 0.35328 Eigenvalues --- 0.35418 0.35429 0.35456 0.35482 0.35493 Eigenvalues --- 0.35664 0.35817 0.35864 0.35940 0.36109 Eigenvalues --- 0.38378 0.39259 0.40940 0.41720 0.42442 Eigenvalues --- 0.42971 0.43401 0.45414 0.45542 0.45850 Eigenvalues --- 0.46736 0.46889 0.47003 0.47563 0.47713 Eigenvalues --- 0.47856 0.48118 0.48745 0.50370 0.52309 Eigenvalues --- 0.53071 0.54201 0.54802 0.57501 0.59485 Eigenvalues --- 0.63535 0.63833 1.26427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.34696930D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65216 0.82170 -0.01325 -0.35870 -0.25767 RFO-DIIS coefs: 0.07702 0.02127 0.06123 -0.00296 -0.00080 Iteration 1 RMS(Cart)= 0.00075353 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28144 0.00003 0.00003 0.00003 0.00006 3.28150 R2 3.23901 0.00000 -0.00001 0.00001 0.00000 3.23901 R3 2.55897 -0.00001 -0.00000 -0.00001 -0.00001 2.55896 R4 2.53332 0.00002 -0.00006 0.00006 0.00000 2.53333 R5 2.64613 -0.00006 -0.00001 -0.00008 -0.00009 2.64604 R6 1.84335 -0.00011 0.00006 -0.00018 -0.00012 1.84323 R7 2.54767 -0.00000 -0.00002 0.00002 0.00000 2.54768 R8 2.54374 0.00000 0.00005 -0.00003 0.00001 2.54375 R9 2.72622 0.00002 0.00004 -0.00001 0.00002 2.72624 R10 2.49553 -0.00002 -0.00000 -0.00001 -0.00002 2.49551 R11 2.56457 0.00001 0.00003 -0.00001 0.00002 2.56459 R12 2.49332 -0.00002 -0.00003 0.00000 -0.00002 2.49329 R13 2.46304 -0.00001 0.00003 -0.00004 -0.00000 2.46304 R14 2.60266 0.00004 0.00002 0.00002 0.00005 2.60271 R15 2.19588 0.00001 0.00002 -0.00001 0.00001 2.19589 R16 2.04393 -0.00000 -0.00000 -0.00000 -0.00001 2.04392 R17 2.04328 -0.00000 -0.00002 0.00001 -0.00001 2.04327 R18 2.93402 -0.00001 0.00012 -0.00011 0.00001 2.93403 R19 2.06291 0.00000 -0.00005 0.00005 -0.00000 2.06291 R20 2.06293 -0.00001 -0.00005 0.00003 -0.00002 2.06290 R21 2.95629 -0.00009 0.00023 -0.00034 -0.00011 2.95618 R22 2.87924 -0.00007 0.00009 -0.00022 -0.00013 2.87911 R23 2.89669 -0.00001 0.00000 -0.00003 -0.00003 2.89666 R24 2.84021 0.00000 0.00008 -0.00003 0.00004 2.84025 R25 2.06716 0.00001 -0.00007 0.00007 -0.00000 2.06715 R26 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R27 2.06570 -0.00000 -0.00004 0.00003 -0.00001 2.06569 R28 2.06501 0.00001 0.00002 -0.00000 0.00002 2.06503 R29 2.59082 -0.00001 -0.00001 -0.00000 -0.00001 2.59080 R30 2.04179 0.00000 0.00001 -0.00001 0.00001 2.04180 R31 2.77600 0.00001 0.00001 0.00001 0.00001 2.77601 R32 2.70128 -0.00001 -0.00008 0.00006 -0.00002 2.70125 R33 2.64903 0.00001 0.00008 -0.00005 0.00002 2.64906 R34 2.64775 0.00002 0.00012 -0.00007 0.00004 2.64779 R35 2.61652 -0.00001 -0.00005 0.00003 -0.00001 2.61651 R36 2.05085 -0.00000 -0.00001 0.00001 -0.00000 2.05085 R37 2.64848 0.00001 0.00010 -0.00007 0.00003 2.64851 R38 2.04978 0.00000 0.00001 -0.00001 0.00000 2.04978 R39 2.64653 0.00001 0.00006 -0.00004 0.00002 2.64655 R40 2.61860 -0.00001 -0.00005 0.00003 -0.00002 2.61858 R41 2.04991 0.00000 0.00002 -0.00002 0.00001 2.04991 R42 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00001 -0.00001 -0.00000 2.63593 R44 2.63776 -0.00003 0.00003 -0.00007 -0.00005 2.63771 R45 2.61969 -0.00001 0.00003 -0.00004 -0.00001 2.61969 R46 2.04628 0.00001 0.00001 0.00000 0.00001 2.04629 R47 2.61911 0.00001 0.00004 -0.00002 0.00002 2.61914 R48 2.62810 -0.00000 -0.00004 0.00003 -0.00001 2.62809 R49 2.04871 0.00000 0.00002 -0.00001 0.00000 2.04872 R50 2.61687 0.00001 0.00001 -0.00000 0.00001 2.61688 R51 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 A1 1.56398 0.00002 0.00004 0.00002 0.00005 1.56403 A2 1.86184 -0.00012 -0.00007 -0.00037 -0.00044 1.86140 A3 1.91391 0.00003 -0.00002 0.00007 0.00005 1.91396 A4 2.10659 -0.00004 -0.00008 -0.00004 -0.00012 2.10647 A5 2.26194 0.00001 0.00010 -0.00004 0.00006 2.26201 A6 1.78627 -0.00004 0.00003 -0.00011 -0.00007 1.78620 A7 1.78418 -0.00002 0.00002 -0.00006 -0.00004 1.78415 A8 1.96102 0.00000 -0.00002 0.00004 0.00002 1.96104 A9 2.01190 0.00004 -0.00003 0.00010 0.00007 2.01198 A10 2.12094 -0.00002 0.00000 -0.00004 -0.00004 2.12090 A11 2.15031 -0.00002 0.00003 -0.00006 -0.00003 2.15028 A12 1.92850 -0.00000 -0.00000 -0.00001 -0.00001 1.92849 A13 2.14574 0.00001 -0.00009 0.00010 0.00001 2.14575 A14 2.20892 -0.00001 0.00009 -0.00009 -0.00000 2.20892 A15 1.96609 0.00002 0.00005 -0.00002 0.00003 1.96612 A16 1.90337 -0.00001 0.00024 -0.00018 0.00005 1.90342 A17 1.85530 -0.00001 -0.00003 -0.00001 -0.00005 1.85525 A18 1.92702 0.00001 -0.00003 0.00007 0.00005 1.92707 A19 1.91289 -0.00001 -0.00009 0.00003 -0.00006 1.91283 A20 1.89678 0.00000 -0.00014 0.00011 -0.00002 1.89676 A21 1.91952 0.00002 -0.00000 0.00015 0.00015 1.91968 A22 1.92666 -0.00002 -0.00005 -0.00012 -0.00017 1.92649 A23 1.86998 -0.00001 0.00003 -0.00016 -0.00013 1.86985 A24 1.90943 -0.00000 0.00005 -0.00000 0.00004 1.90948 A25 1.91255 0.00002 -0.00007 0.00017 0.00010 1.91266 A26 1.92541 -0.00000 0.00004 -0.00005 -0.00001 1.92540 A27 1.94433 -0.00001 -0.00014 -0.00000 -0.00014 1.94419 A28 1.92828 -0.00005 -0.00015 0.00001 -0.00014 1.92814 A29 1.88463 0.00002 0.00021 -0.00014 0.00008 1.88471 A30 1.91117 0.00004 0.00027 -0.00014 0.00013 1.91130 A31 1.90436 -0.00001 -0.00005 0.00003 -0.00002 1.90435 A32 1.88995 0.00001 -0.00015 0.00025 0.00010 1.89005 A33 1.92151 -0.00000 -0.00002 0.00001 -0.00001 1.92150 A34 1.92849 -0.00001 0.00000 -0.00004 -0.00004 1.92845 A35 1.93021 0.00001 -0.00003 0.00006 0.00002 1.93023 A36 1.89758 0.00000 0.00005 -0.00004 0.00001 1.89759 A37 1.89462 0.00000 0.00002 -0.00000 0.00002 1.89464 A38 1.89059 0.00000 -0.00002 0.00002 -0.00000 1.89059 A39 1.98209 -0.00002 -0.00003 -0.00003 -0.00006 1.98202 A40 2.13990 -0.00001 0.00007 -0.00014 -0.00007 2.13983 A41 2.16092 0.00003 -0.00002 0.00017 0.00014 2.16106 A42 1.92765 -0.00002 -0.00004 -0.00001 -0.00005 1.92760 A43 2.10805 0.00001 0.00003 0.00002 0.00005 2.10810 A44 2.24718 0.00000 0.00001 -0.00000 0.00001 2.24718 A45 1.98997 0.00001 0.00004 -0.00001 0.00003 1.99000 A46 2.08800 -0.00000 -0.00002 0.00001 -0.00001 2.08800 A47 2.20510 -0.00001 -0.00002 -0.00000 -0.00003 2.20508 A48 2.11596 0.00001 -0.00004 0.00006 0.00002 2.11598 A49 2.09268 -0.00002 -0.00002 -0.00001 -0.00003 2.09264 A50 2.07455 0.00000 0.00006 -0.00005 0.00001 2.07456 A51 2.10883 -0.00000 -0.00004 0.00002 -0.00001 2.10881 A52 2.09748 0.00001 0.00006 -0.00003 0.00003 2.09751 A53 2.07671 -0.00000 -0.00002 0.00001 -0.00002 2.07669 A54 2.09111 -0.00000 -0.00004 0.00003 -0.00001 2.09110 A55 2.10114 -0.00001 -0.00004 0.00002 -0.00002 2.10112 A56 2.09089 0.00001 0.00008 -0.00005 0.00003 2.09093 A57 2.09412 0.00000 -0.00005 0.00004 -0.00001 2.09411 A58 2.09697 -0.00001 -0.00006 0.00003 -0.00003 2.09694 A59 2.09209 0.00001 0.00010 -0.00007 0.00004 2.09213 A60 2.09160 -0.00001 -0.00007 0.00004 -0.00003 2.09157 A61 2.09112 0.00001 0.00008 -0.00005 0.00003 2.09115 A62 2.10046 0.00000 -0.00001 0.00001 -0.00000 2.10046 A63 2.10814 0.00000 -0.00001 0.00002 0.00001 2.10815 A64 2.08138 -0.00000 0.00006 -0.00006 -0.00001 2.08137 A65 2.09364 -0.00000 -0.00005 0.00004 -0.00000 2.09364 A66 2.09893 0.00001 -0.00000 0.00004 0.00004 2.09897 A67 2.14079 -0.00003 0.00004 -0.00011 -0.00007 2.14072 A68 2.04332 0.00002 -0.00004 0.00007 0.00004 2.04336 A69 2.09481 -0.00001 0.00003 -0.00004 -0.00002 2.09480 A70 2.08540 0.00001 -0.00005 0.00007 0.00002 2.08542 A71 2.10296 -0.00000 0.00002 -0.00003 -0.00001 2.10296 A72 2.07170 -0.00001 0.00003 -0.00004 -0.00001 2.07169 A73 2.07603 0.00001 0.00002 -0.00000 0.00002 2.07605 A74 2.13546 -0.00000 -0.00005 0.00004 -0.00001 2.13544 A75 2.06367 -0.00000 0.00005 -0.00005 0.00001 2.06368 A76 2.09830 0.00001 -0.00005 0.00004 -0.00000 2.09830 A77 2.12121 -0.00000 -0.00001 0.00000 -0.00000 2.12120 A78 2.08210 0.00000 -0.00004 0.00004 -0.00000 2.08210 A79 2.12080 0.00000 0.00000 0.00001 0.00001 2.12081 A80 2.08029 -0.00000 0.00004 -0.00005 -0.00001 2.08028 A81 2.08374 -0.00001 -0.00001 -0.00002 -0.00003 2.08372 A82 2.05243 0.00002 -0.00004 0.00008 0.00004 2.05247 A83 2.14701 -0.00001 0.00005 -0.00006 -0.00001 2.14700 A84 3.14059 -0.00003 -0.00033 -0.00003 -0.00036 3.14023 A85 3.14343 0.00001 0.00036 -0.00010 0.00026 3.14369 D1 0.00084 -0.00004 -0.00086 -0.00000 -0.00086 -0.00001 D2 3.11800 -0.00002 -0.00017 -0.00014 -0.00031 3.11769 D3 0.00620 0.00004 0.00085 0.00008 0.00093 0.00714 D4 -3.11077 0.00001 0.00038 0.00000 0.00038 -3.11039 D5 1.23616 -0.00001 -0.00025 0.00013 -0.00012 1.23604 D6 -0.87243 0.00000 -0.00028 0.00011 -0.00017 -0.87260 D7 -2.96949 0.00002 -0.00032 0.00033 0.00001 -2.96948 D8 0.00342 0.00001 0.00016 -0.00001 0.00015 0.00358 D9 3.10739 0.00001 0.00023 -0.00021 0.00003 3.10742 D10 -0.00508 -0.00000 -0.00002 -0.00001 -0.00003 -0.00512 D11 -3.13891 0.00000 0.00004 -0.00001 0.00003 -3.13887 D12 -3.10469 0.00000 -0.00009 0.00020 0.00011 -3.10458 D13 0.04467 0.00001 -0.00003 0.00021 0.00018 0.04485 D14 -1.58380 0.00001 0.00013 -0.00003 0.00010 -1.58370 D15 2.55350 -0.00000 -0.00004 0.00002 -0.00002 2.55348 D16 0.51145 0.00000 0.00002 -0.00001 0.00001 0.51146 D17 1.51181 0.00001 0.00021 -0.00026 -0.00006 1.51175 D18 -0.63408 -0.00001 0.00004 -0.00021 -0.00018 -0.63425 D19 -2.67613 -0.00000 0.00010 -0.00025 -0.00015 -2.67628 D20 -0.00079 -0.00002 -0.00026 0.00003 -0.00023 -0.00102 D21 3.13308 0.00000 0.00002 -0.00003 -0.00001 3.13307 D22 -0.00212 0.00002 0.00025 -0.00004 0.00021 -0.00191 D23 -3.13585 -0.00000 -0.00004 0.00002 -0.00001 -3.13586 D24 0.00422 -0.00001 -0.00013 0.00003 -0.00010 0.00412 D25 3.13769 -0.00001 -0.00020 0.00003 -0.00017 3.13752 D26 -0.00771 0.00003 0.00061 -0.00008 0.00053 -0.00718 D27 -3.12452 0.00001 -0.00009 0.00006 -0.00002 -3.12455 D28 0.01279 0.00001 0.00007 0.00014 0.00022 0.01301 D29 3.13936 -0.00000 -0.00017 0.00001 -0.00016 3.13920 D30 0.90159 0.00000 -0.00052 0.00001 -0.00051 0.90108 D31 3.02051 -0.00002 -0.00055 -0.00004 -0.00059 3.01992 D32 -1.14968 -0.00001 -0.00052 0.00001 -0.00051 -1.15019 D33 3.03420 0.00001 -0.00020 -0.00018 -0.00039 3.03381 D34 -1.13007 -0.00001 -0.00023 -0.00024 -0.00047 -1.13054 D35 0.98292 0.00000 -0.00020 -0.00019 -0.00038 0.98254 D36 -1.16011 0.00001 -0.00045 0.00002 -0.00043 -1.16054 D37 0.95881 -0.00001 -0.00048 -0.00003 -0.00051 0.95830 D38 3.07180 -0.00000 -0.00044 0.00002 -0.00042 3.07137 D39 -1.04350 0.00000 -0.00018 0.00019 0.00002 -1.04348 D40 1.08492 0.00001 -0.00003 0.00002 -0.00001 1.08490 D41 -3.13435 0.00001 -0.00017 0.00024 0.00007 -3.13428 D42 3.12508 -0.00000 -0.00018 0.00008 -0.00010 3.12499 D43 -1.02969 0.00001 -0.00003 -0.00009 -0.00012 -1.02981 D44 1.03423 0.00001 -0.00017 0.00013 -0.00004 1.03419 D45 1.01991 -0.00003 -0.00014 -0.00010 -0.00025 1.01966 D46 -3.13486 -0.00002 -0.00000 -0.00028 -0.00028 -3.13514 D47 -1.07095 -0.00002 -0.00014 -0.00005 -0.00019 -1.07114 D48 -0.01842 -0.00002 -0.00015 -0.00023 -0.00037 -0.01879 D49 -3.14125 -0.00003 -0.00038 -0.00020 -0.00057 3.14137 D50 2.06362 0.00000 -0.00017 -0.00004 -0.00021 2.06341 D51 -1.05922 -0.00000 -0.00040 -0.00001 -0.00041 -1.05962 D52 -2.11626 0.00001 -0.00013 0.00004 -0.00009 -2.11635 D53 1.04409 0.00000 -0.00036 0.00007 -0.00029 1.04380 D54 1.00229 -0.00001 0.00003 0.00025 0.00028 1.00257 D55 3.09858 -0.00002 0.00009 0.00018 0.00026 3.09884 D56 -1.09142 -0.00002 0.00004 0.00021 0.00025 -1.09117 D57 -1.13600 0.00003 0.00013 0.00034 0.00047 -1.13553 D58 0.96029 0.00003 0.00018 0.00027 0.00045 0.96074 D59 3.05348 0.00003 0.00014 0.00030 0.00043 3.05392 D60 3.08142 -0.00000 0.00018 0.00010 0.00028 3.08170 D61 -1.10547 -0.00001 0.00023 0.00003 0.00026 -1.10521 D62 0.98772 -0.00001 0.00019 0.00006 0.00025 0.98797 D63 2.36021 -0.00000 -0.00022 -0.00001 -0.00023 2.35998 D64 -0.80834 0.00002 0.00054 -0.00016 0.00037 -0.80797 D65 -1.77516 -0.00002 -0.00031 -0.00010 -0.00041 -1.77557 D66 1.33948 -0.00000 0.00045 -0.00026 0.00019 1.33967 D67 0.29955 -0.00001 -0.00030 0.00000 -0.00030 0.29925 D68 -2.86900 0.00002 0.00046 -0.00015 0.00030 -2.86870 D69 -0.01190 -0.00004 -0.00071 -0.00014 -0.00085 -0.01275 D70 -3.13728 -0.00002 -0.00045 0.00001 -0.00044 -3.13772 D71 3.10258 -0.00001 -0.00019 -0.00005 -0.00024 3.10234 D72 -0.02281 0.00001 0.00007 0.00010 0.00017 -0.02264 D73 2.87126 0.00001 0.00019 0.00021 0.00040 2.87166 D74 -0.27274 0.00001 0.00017 0.00018 0.00035 -0.27239 D75 -0.28737 -0.00000 -0.00009 0.00006 -0.00003 -0.28740 D76 2.85182 -0.00000 -0.00010 0.00002 -0.00008 2.85174 D77 3.12769 -0.00000 -0.00004 0.00003 -0.00001 3.12767 D78 -0.03397 0.00000 0.00002 0.00000 0.00003 -0.03395 D79 -0.01152 0.00000 -0.00002 0.00006 0.00004 -0.01149 D80 3.11000 0.00000 0.00004 0.00003 0.00007 3.11008 D81 -3.13081 0.00000 0.00003 -0.00001 0.00002 -3.13078 D82 0.00344 -0.00000 -0.00002 0.00002 -0.00001 0.00343 D83 0.00844 -0.00000 0.00002 -0.00004 -0.00003 0.00841 D84 -3.14050 -0.00000 -0.00004 -0.00002 -0.00006 -3.14056 D85 0.00633 -0.00000 0.00002 -0.00004 -0.00002 0.00631 D86 3.13818 0.00000 0.00005 -0.00004 0.00001 3.13819 D87 -3.11543 -0.00000 -0.00005 -0.00001 -0.00006 -3.11549 D88 0.01642 -0.00000 -0.00002 -0.00001 -0.00003 0.01639 D89 3.14054 0.00000 0.00002 -0.00001 0.00001 3.14055 D90 0.00208 -0.00000 -0.00000 -0.00000 -0.00001 0.00207 D91 0.00863 -0.00000 -0.00001 -0.00001 -0.00002 0.00861 D92 -3.12983 -0.00000 -0.00003 -0.00001 -0.00004 -3.12987 D93 3.13961 0.00000 -0.00003 0.00003 -0.00000 3.13961 D94 0.00090 0.00000 -0.00000 0.00002 0.00002 0.00092 D95 -0.00512 0.00000 -0.00000 0.00002 0.00002 -0.00510 D96 3.13935 0.00000 0.00003 0.00002 0.00004 3.13939 D97 -0.00021 -0.00000 -0.00001 0.00000 -0.00000 -0.00021 D98 -3.13441 0.00000 0.00005 -0.00002 0.00003 -3.13438 D99 3.13848 -0.00000 -0.00003 0.00001 -0.00002 3.13846 D100 0.00429 0.00000 0.00002 -0.00002 0.00001 0.00429 D101 -3.12450 -0.00000 -0.00005 -0.00002 -0.00007 -3.12456 D102 0.01307 -0.00000 0.00001 -0.00008 -0.00007 0.01299 D103 -0.00064 0.00000 0.00017 -0.00004 0.00012 -0.00052 D104 3.13692 0.00000 0.00022 -0.00011 0.00011 3.13703 D105 -0.01459 0.00000 0.00018 -0.00005 0.00013 -0.01446 D106 3.12388 0.00000 -0.00002 0.00006 0.00004 3.12393 D107 -3.13798 -0.00001 -0.00004 -0.00002 -0.00007 -3.13805 D108 0.00049 -0.00001 -0.00024 0.00009 -0.00015 0.00034 D109 -3.14126 -0.00000 -0.00002 -0.00002 -0.00004 -3.14130 D110 0.00037 -0.00000 0.00000 -0.00002 -0.00002 0.00035 D111 0.00440 -0.00000 -0.00008 0.00004 -0.00003 0.00437 D112 -3.13715 0.00000 -0.00005 0.00005 -0.00001 -3.13716 D113 -3.14145 -0.00000 -0.00009 0.00004 -0.00004 -3.14150 D114 -0.00082 0.00000 -0.00000 0.00002 0.00002 -0.00080 D115 0.00010 -0.00000 -0.00011 0.00004 -0.00007 0.00003 D116 3.14073 -0.00000 -0.00003 0.00002 -0.00001 3.14072 D117 -0.00027 0.00000 0.00004 0.00001 0.00004 -0.00022 D118 -3.14091 0.00000 0.00006 -0.00001 0.00005 -3.14087 D119 -3.14089 -0.00000 -0.00005 0.00003 -0.00002 -3.14090 D120 0.00165 -0.00000 -0.00003 0.00001 -0.00001 0.00164 D121 3.13849 0.00000 -0.00006 0.00004 -0.00002 3.13848 D122 -0.00003 0.00000 0.00014 -0.00007 0.00007 0.00004 D123 -0.00402 0.00000 -0.00007 0.00006 -0.00002 -0.00404 D124 3.14064 0.00000 0.00012 -0.00006 0.00007 3.14070 Item Value Threshold Converged? Maximum Force 0.000123 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.003695 0.000006 NO RMS Displacement 0.000754 0.000004 NO Predicted change in Energy=-2.530402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962008 7.971984 6.685437 2 9 0 -2.018480 10.802813 2.800142 3 9 0 2.366730 9.395345 -0.054715 4 8 0 1.083385 8.432577 4.455601 5 7 0 1.115326 11.190440 5.099086 6 7 0 2.096989 10.918320 5.982182 7 7 0 2.729819 12.575961 4.579335 8 7 0 -0.484655 7.382206 6.489042 9 7 0 3.758482 4.216044 11.982297 10 6 0 3.039082 11.773866 5.629471 11 6 0 1.511011 12.175425 4.271311 12 6 0 -0.112692 10.433342 5.106711 13 6 0 -0.057008 9.194252 4.172801 14 6 0 -1.349065 8.335058 4.371650 15 6 0 -1.352291 7.108961 3.451709 16 6 0 -1.469245 7.889641 5.802091 17 6 0 -2.182068 7.278882 8.045267 18 6 0 -0.861561 7.036217 7.767779 19 6 0 2.977843 4.698515 11.269484 20 6 0 0.125615 6.445375 8.681209 21 6 0 -0.111283 6.375428 10.061097 22 6 0 0.817991 5.801921 10.912355 23 6 0 2.015330 5.290238 10.393849 24 6 0 2.267367 5.363545 9.018175 25 6 0 1.328835 5.936359 8.174856 26 6 0 0.056497 9.651412 2.723885 27 6 0 1.173974 9.306792 1.963523 28 6 0 1.281634 9.742406 0.651875 29 6 0 0.308607 10.522521 0.047227 30 6 0 -0.810839 10.874032 0.793821 31 6 0 -0.916096 10.437421 2.103762 32 1 0 3.982795 11.824320 6.155504 33 1 0 0.885990 12.564604 3.479483 34 1 0 0.931552 8.013622 5.323250 35 1 0 -2.212405 8.963367 4.134018 36 1 0 -2.732185 7.070266 8.951508 37 1 0 -1.022914 6.789439 10.479802 38 1 0 0.628728 5.754406 11.979355 39 1 0 3.195294 4.969067 8.618100 40 1 0 1.519040 5.988066 7.108679 41 1 0 1.954587 8.701588 2.407298 42 1 0 0.428563 10.844820 -0.980919 43 1 0 -1.604492 11.481933 0.373518 44 1 0 -0.937397 11.088912 4.820735 45 1 0 -0.265802 10.108308 6.137532 46 1 0 -0.463339 6.500881 3.633750 47 1 0 -2.239457 6.496681 3.633237 48 1 0 -1.355141 7.415428 2.402798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898914 0.000000 3 F 8.709251 5.418601 0.000000 4 O 4.642146 4.240298 4.787155 0.000000 5 N 5.431356 3.905911 5.599111 2.832119 0.000000 6 N 5.896517 5.203442 6.231881 3.088165 1.348172 7 N 7.617688 5.371771 5.632280 4.460234 2.190068 8 N 2.554151 5.259387 7.416460 2.774330 4.358275 9 N 9.344987 12.691366 13.177700 9.032521 10.149239 10 C 7.182093 5.875966 6.198338 4.045607 2.079069 11 C 6.595819 4.062722 5.213023 3.771702 1.346096 12 C 4.082801 3.014763 5.819389 2.420248 1.442666 13 C 4.030670 2.884273 4.877175 1.400221 2.493419 14 C 2.843768 3.001261 5.875717 2.435851 3.841301 15 C 3.713893 3.809578 5.599436 2.948267 5.045935 16 C 1.736497 4.218996 7.161287 2.936619 4.250823 17 C 1.714010 6.321090 9.527890 4.987975 5.903649 18 C 2.541456 6.340593 8.785145 4.086950 5.318606 19 C 8.186019 11.573912 12.274818 7.997574 9.148106 20 C 3.980836 7.627015 9.489009 4.766766 6.027169 21 C 4.697946 8.715538 10.843897 6.089390 7.022140 22 C 6.071606 9.942962 11.644223 6.977138 7.932127 23 C 6.761507 10.213937 11.231558 6.782744 7.978528 24 C 6.292216 9.306882 9.928878 5.624754 7.116120 25 C 4.977295 7.985890 8.987082 4.486001 6.091905 26 C 5.256020 2.374251 3.622618 2.353486 3.021805 27 C 6.417518 3.623502 2.346017 2.642520 3.658323 28 C 7.585958 4.078022 1.340580 4.027814 4.679973 29 C 7.827388 3.615583 2.348784 4.939829 5.159283 30 C 6.910901 2.342817 3.606033 4.791390 4.727107 31 C 5.590696 1.354144 4.064713 3.680824 3.696712 32 H 7.959372 6.951060 6.861371 4.774952 3.120929 33 H 6.795395 3.464298 4.972661 4.250343 2.136361 34 H 4.125179 4.779995 5.735103 0.975393 3.190014 35 H 2.838042 2.280437 6.220978 3.353712 4.118860 36 H 2.449692 7.230532 10.607402 6.052077 6.827908 37 H 4.422183 8.722127 11.369102 6.589947 7.272756 38 H 6.770274 10.805188 12.692357 7.999137 8.782103 39 H 7.117939 9.750110 9.772214 5.812267 7.444138 40 H 4.918827 7.366093 7.977615 3.633765 5.591613 41 H 6.558026 4.511621 2.590882 2.242076 3.760913 42 H 8.861274 4.504020 2.591394 5.983599 6.128422 43 H 7.348668 2.553643 4.506422 5.760786 5.460163 44 H 4.158293 2.309414 6.128249 3.357528 2.073996 45 H 3.483333 3.833065 6.766274 2.730800 2.038846 46 H 4.209547 4.649729 5.476494 2.607535 5.160557 47 H 3.466198 4.391543 6.574207 3.932589 5.952702 48 H 4.607904 3.474518 4.879730 3.345894 5.255844 6 7 8 9 10 6 N 0.000000 7 N 2.261908 0.000000 8 N 4.407482 6.399603 0.000000 9 N 9.147811 11.213839 7.629197 0.000000 10 C 1.320569 1.357124 5.695811 9.899324 0.000000 11 C 2.202445 1.319394 5.645880 11.307616 2.083470 12 C 2.425766 3.598445 3.370256 10.045619 3.464673 13 C 3.299390 4.400867 2.971761 10.016423 4.285099 14 C 4.598081 5.887758 2.477595 10.048644 5.715186 15 C 5.728180 6.915436 3.170623 10.356636 6.766694 16 C 4.682239 6.410060 1.303384 8.889285 5.953320 17 C 5.984326 8.012388 2.305152 7.757018 7.300778 18 C 5.197317 7.331640 1.377293 6.860053 6.498669 19 C 8.210812 10.337976 6.484112 1.162015 9.048430 20 C 5.583753 7.822489 2.460829 5.391180 6.796633 21 C 6.492448 8.750324 3.729958 4.830014 7.662065 22 C 7.219417 9.468360 4.874412 3.508029 8.276850 23 C 7.151559 9.348841 5.086627 2.591454 8.110784 24 C 6.332599 8.481516 4.247956 3.510869 7.291851 25 C 5.497074 7.679508 2.867262 4.833143 6.593969 26 C 4.047859 4.375195 4.429283 11.356324 4.673655 27 C 4.427031 4.466609 5.189932 11.531314 4.796276 28 C 5.519035 5.054821 6.539330 12.847330 5.656139 29 C 6.211172 5.533434 7.210258 13.932666 6.338991 30 C 5.947816 5.455542 6.688407 13.798170 6.246207 31 C 4.934783 4.898419 5.362010 12.575478 5.464443 32 H 2.099319 2.149238 6.308861 9.585806 1.081597 33 H 3.231141 2.146977 6.147630 12.257549 3.143807 34 H 3.198391 4.960051 1.939948 8.170436 4.321445 35 H 5.080200 6.137974 3.321344 10.944589 6.141124 36 H 6.851666 8.902924 3.348498 7.711097 8.152748 37 H 6.856387 9.076473 4.070291 5.633969 8.054194 38 H 8.049092 10.281463 5.833772 3.487395 9.075502 39 H 6.599087 8.625144 4.888573 3.493143 7.433814 40 H 5.090229 7.159883 2.518406 5.648656 6.162310 41 H 4.208798 4.508824 4.934704 10.726358 4.582295 42 H 7.160574 6.261714 8.283959 14.935662 7.167649 43 H 6.743570 6.137756 7.447243 14.707766 7.019476 44 H 3.253545 3.964601 4.089974 10.980690 4.115288 45 H 2.502605 4.182228 2.757370 9.223607 3.735568 46 H 5.619980 6.927985 2.988290 9.630290 6.637335 47 H 6.623685 7.908632 3.466858 10.530117 7.726358 48 H 6.082717 6.932194 4.178067 11.320424 6.979728 11 12 13 14 15 11 C 0.000000 12 C 2.523719 0.000000 13 C 3.369834 1.552621 0.000000 14 C 4.789418 2.543959 1.564342 0.000000 15 C 5.877016 3.914990 2.558549 1.532846 0.000000 16 C 5.439960 2.965503 2.520121 1.502997 2.479403 17 C 7.201230 4.782055 4.814614 3.912142 4.670993 18 C 6.653258 4.379789 4.269460 3.668561 4.344488 19 C 10.345540 8.967687 8.932238 8.917774 9.256237 20 C 7.362065 5.360756 5.283504 4.931316 5.474690 21 C 8.354246 6.404108 6.528456 6.143456 6.764775 22 C 9.230672 7.484767 7.595731 7.341236 7.879069 23 C 9.227438 7.676837 7.631340 7.540356 7.927291 24 C 8.337056 6.831331 6.599598 6.595352 6.865417 25 C 7.361848 5.631551 5.343302 5.233477 5.556218 26 C 3.298603 2.513543 1.523561 2.534467 2.996410 27 C 3.697099 3.578303 2.531579 3.620645 3.664311 28 C 4.367209 4.718802 3.806488 4.768431 4.659577 29 C 4.692628 5.077777 4.349522 5.121866 5.099164 30 C 4.379218 4.391200 3.848042 4.420061 4.640398 31 C 3.689143 3.108564 2.562113 3.122612 3.617440 32 H 3.127807 4.450595 5.212329 6.617085 7.616316 33 H 1.081251 2.861383 3.567802 4.866261 5.897009 34 H 4.331622 2.644311 1.922153 2.492003 3.088207 35 H 4.919349 2.741487 2.168075 1.093890 2.155032 36 H 8.122291 5.740600 5.874004 4.948516 5.670396 37 H 8.600871 6.555658 6.818678 6.309107 7.043059 38 H 10.070842 8.347178 8.558333 8.273367 8.858895 39 H 8.582714 7.289096 6.941926 7.072017 7.207723 40 H 6.806918 5.141099 4.624169 4.607139 4.782717 41 H 3.967222 3.815683 2.721440 3.860977 3.816110 42 H 5.525226 6.125480 5.433322 6.173238 6.064344 43 H 5.037865 5.072290 4.697100 5.094421 5.353667 44 H 2.734425 1.091646 2.187381 2.820435 4.229229 45 H 3.303455 1.091642 2.176984 2.726942 4.170155 46 H 6.041936 4.213883 2.776675 2.166383 1.092308 47 H 6.835297 4.710791 3.511567 2.172023 1.093116 48 H 5.862060 4.238234 2.825292 2.173048 1.092769 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227452 1.370994 0.000000 19 C 7.736424 6.608975 5.698053 0.000000 20 C 3.594273 2.534672 1.469001 4.229171 0.000000 21 C 4.719749 3.027862 2.501772 3.716845 1.401822 22 C 5.975351 4.404767 3.772631 2.451531 2.423104 23 C 6.323243 5.204681 4.268629 1.429441 2.799732 24 C 5.539551 4.940905 3.761850 2.452638 2.423015 25 C 4.156269 3.761064 2.484600 3.718630 1.401153 26 C 3.860969 6.241568 5.755254 10.300131 6.765586 27 C 4.871296 7.236231 6.556546 10.539974 7.376589 28 C 6.125749 8.528096 7.909035 11.876513 8.756540 29 C 6.573529 8.982945 8.551640 12.922187 9.549987 30 C 5.867100 8.209070 7.960370 12.736979 9.094000 31 C 4.524908 6.846936 6.606985 11.493835 7.764303 32 H 6.732855 7.889090 6.999510 8.828352 7.084495 33 H 5.726860 7.628775 7.211552 11.266557 8.067285 34 H 2.451222 4.200458 3.185326 7.108793 3.792733 35 H 2.118406 4.258670 4.329308 9.800128 5.699435 36 H 3.490733 1.080473 2.213957 6.603228 2.937783 37 H 4.826037 2.740467 2.728003 4.582752 2.161583 38 H 6.864351 5.069680 4.647728 2.671547 3.407100 39 H 6.182036 5.880426 4.631871 2.674009 3.406816 40 H 3.775315 4.030088 2.683337 4.593838 2.150259 41 H 4.889428 7.136014 6.280041 9.778036 6.913580 42 H 7.638323 10.050041 9.628582 13.940884 10.620904 43 H 6.510934 8.766696 8.659760 13.628449 9.868025 44 H 3.388400 5.144233 5.011502 9.886992 6.131532 45 H 2.546229 3.913717 3.528510 8.131668 4.476671 46 H 2.764453 4.797999 4.187525 8.567069 5.082006 47 H 2.690259 4.481198 4.391371 9.421565 5.574784 48 H 3.434107 5.704376 5.400968 10.235941 6.523196 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410570 1.401530 0.000000 24 C 2.787395 2.425032 1.400491 0.000000 25 C 2.413426 2.787999 2.410950 1.385693 0.000000 26 C 8.037095 9.080171 9.037988 7.930438 6.718151 27 C 8.707208 9.617299 9.376086 8.155539 7.068554 28 C 10.090104 11.000901 10.736208 9.494265 8.431101 29 C 10.846764 11.857258 11.719313 10.532317 9.387870 30 C 10.325174 11.435215 11.459779 10.367296 9.134467 31 C 8.970322 10.103773 10.188832 9.148101 7.884000 32 H 7.855288 8.301379 8.032977 7.271808 6.766784 33 H 9.089449 10.049184 10.099519 9.189155 8.134880 34 H 5.120388 6.011873 5.856823 4.739175 3.550283 35 H 6.800176 8.069938 8.399471 7.542020 6.166971 36 H 2.929694 4.249397 5.271408 5.283262 4.287285 37 H 1.085261 2.133361 3.389088 3.872400 3.401654 38 H 2.147790 1.084697 2.156837 3.406831 3.872657 39 H 3.872150 3.407172 2.156097 1.084768 2.148438 40 H 3.394816 3.872218 3.394940 2.143874 1.084244 41 H 8.261929 9.057368 8.684815 7.412426 6.426724 42 H 11.924471 12.924104 12.757608 11.550215 10.427449 43 H 11.052386 12.214666 12.322631 11.276350 10.010928 44 H 7.096532 8.254786 8.567544 7.789020 6.552460 45 H 5.417807 6.520623 6.821555 6.101462 4.909045 46 H 6.438203 7.423506 7.301260 6.143478 4.914490 47 H 6.772090 7.925670 8.078651 7.112877 5.802841 48 H 7.828047 8.929640 8.929357 7.816394 6.535138 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408830 1.386279 0.000000 29 C 2.826109 2.428796 1.385987 0.000000 30 C 2.443812 2.786383 2.383101 1.390728 0.000000 31 C 1.395815 2.380416 2.724158 2.395095 1.384794 32 H 5.649190 5.639160 6.474609 7.246060 7.254628 33 H 3.121806 3.604777 4.014562 4.035326 3.598617 34 H 3.194492 3.608160 4.993295 5.875292 5.633258 35 H 2.758587 4.036899 4.994050 5.048597 4.095357 36 H 7.295365 8.312163 9.598696 10.022510 9.203698 37 H 8.337282 9.148245 10.517562 11.160085 10.514139 38 H 10.058719 10.641129 12.026730 12.853524 12.385439 39 H 8.155867 8.196644 9.481961 10.612901 10.589478 40 H 5.897928 6.132343 7.472733 8.478829 8.317357 41 H 2.145958 1.082849 2.148877 3.405140 3.869160 42 H 3.910016 3.404542 2.146873 1.084135 2.164872 43 H 3.410853 3.870301 3.381296 2.164922 1.084474 44 H 2.729654 3.974607 4.910862 4.965855 4.034629 45 H 3.459135 4.487508 5.711468 6.131340 5.425739 46 H 3.320230 3.652887 4.737509 5.443587 5.225935 47 H 4.006327 4.726116 5.641040 5.963178 5.409661 48 H 2.663728 3.188517 3.928504 4.239199 3.853182 31 32 33 34 35 31 C 0.000000 32 H 6.506860 0.000000 33 H 3.108863 4.159244 0.000000 34 H 4.433250 4.952186 4.910498 0.000000 35 H 2.824038 7.117019 4.795558 3.492958 0.000000 36 H 7.843949 8.689627 8.556985 5.241864 5.202135 37 H 9.136587 8.313044 9.273668 5.648769 6.812476 38 H 11.038317 9.055984 10.894623 7.035588 8.939730 39 H 9.446852 7.326596 9.456767 5.024925 8.081127 40 H 7.125716 6.406285 7.538081 2.763291 5.623585 41 H 3.368392 5.283382 4.149021 3.165861 4.518176 42 H 3.389593 8.032467 4.802300 6.929013 6.056167 43 H 2.135097 8.047756 4.125736 6.554430 4.566629 44 H 2.794072 5.150798 2.702104 3.633579 2.571997 45 H 4.099084 4.582095 3.798057 2.546453 3.018977 46 H 4.247611 7.380132 6.213954 2.662427 3.061591 47 H 4.429448 8.570997 6.827280 3.900327 2.517152 48 H 3.068326 7.874941 5.718036 3.757106 2.475508 36 37 38 39 40 36 H 0.000000 37 H 2.310011 0.000000 38 H 4.711166 2.459243 0.000000 39 H 6.297713 4.957113 4.301401 0.000000 40 H 4.758160 4.297465 4.956888 2.475184 0.000000 41 H 8.213022 8.814032 10.102874 7.351539 5.445722 42 H 11.085607 12.243407 13.925555 11.589669 9.498357 43 H 9.711664 11.157720 13.133442 11.551125 9.235877 44 H 6.036063 7.107588 9.063969 8.303710 6.106340 45 H 4.819876 5.517556 7.340542 6.674144 4.594038 46 H 5.809510 6.874941 8.449790 6.369912 4.033352 47 H 5.371758 6.959967 8.856362 7.531200 5.144286 48 H 6.700820 8.108035 9.919939 8.082148 5.695928 41 42 43 44 45 41 H 0.000000 42 H 4.289779 0.000000 43 H 4.953142 2.524623 0.000000 44 H 4.459547 5.965284 4.514114 0.000000 45 H 4.563292 7.190058 6.074767 1.773858 0.000000 46 H 3.491942 6.400036 6.061536 4.762739 4.395620 47 H 4.894338 6.878595 5.990133 4.918750 4.817744 48 H 3.550849 5.137301 4.551551 4.417625 4.731438 46 47 48 46 H 0.000000 47 H 1.776123 0.000000 48 H 1.773965 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311214 0.0724231 0.0655593 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9948609040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000477 -0.000170 0.000354 Rot= 1.000000 0.000008 -0.000010 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1331 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3110 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129475 A.U. after 7 cycles NFock= 7 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 -0.000015492 -0.000001421 -0.000001673 2 9 0.000007965 -0.000004240 -0.000001236 3 9 0.000017197 -0.000004452 -0.000007668 4 8 0.000007669 -0.000026103 0.000031799 5 7 0.000004219 0.000036620 -0.000009579 6 7 0.000010823 -0.000011745 0.000012490 7 7 0.000011499 0.000009027 -0.000005232 8 7 -0.000017125 0.000003766 -0.000013729 9 7 0.000003334 0.000004187 0.000001728 10 6 -0.000019586 -0.000002882 -0.000000292 11 6 -0.000009223 -0.000022397 0.000006430 12 6 -0.000008808 -0.000029318 -0.000006906 13 6 -0.000025246 0.000028758 -0.000004919 14 6 -0.000007312 0.000009608 0.000001034 15 6 0.000011695 0.000003917 -0.000001190 16 6 0.000047679 -0.000006407 -0.000004533 17 6 0.000002182 0.000006420 0.000000554 18 6 -0.000001878 -0.000004391 0.000004356 19 6 -0.000004569 -0.000009340 -0.000001925 20 6 -0.000004531 0.000000405 0.000005171 21 6 -0.000001345 -0.000002160 -0.000005424 22 6 0.000005066 -0.000001978 0.000002117 23 6 -0.000004671 0.000006274 -0.000000912 24 6 0.000004709 -0.000000661 0.000000156 25 6 0.000005715 -0.000000200 0.000002145 26 6 0.000002511 -0.000003679 0.000008971 27 6 0.000003091 -0.000000292 -0.000000913 28 6 -0.000021808 0.000005467 0.000021695 29 6 0.000002419 0.000002716 -0.000006947 30 6 0.000005050 -0.000001729 -0.000004725 31 6 -0.000006131 -0.000000734 0.000014103 32 1 -0.000001031 0.000001449 0.000000766 33 1 0.000000613 0.000005844 0.000002640 34 1 0.000003566 0.000013231 -0.000027578 35 1 -0.000004982 -0.000005078 -0.000002441 36 1 0.000002174 -0.000000134 -0.000000161 37 1 -0.000000483 -0.000003864 0.000001171 38 1 -0.000002110 -0.000000181 -0.000001347 39 1 -0.000000913 0.000000210 -0.000000295 40 1 -0.000001705 0.000000684 -0.000000551 41 1 0.000003354 0.000001189 -0.000004523 42 1 -0.000001668 0.000001661 0.000001218 43 1 -0.000000160 0.000000569 0.000000277 44 1 0.000001187 0.000003274 -0.000001319 45 1 0.000001775 0.000000077 -0.000000866 46 1 -0.000003483 -0.000001107 -0.000000669 47 1 -0.000002415 -0.000000275 0.000000334 48 1 0.000001184 -0.000000584 -0.000001601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047679 RMS 0.000009949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030712 RMS 0.000004822 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= -2.40D-07 DEPred=-2.53D-07 R= 9.50D-01 Trust test= 9.50D-01 RLast= 3.04D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00254 0.00279 0.00334 0.00762 0.00953 Eigenvalues --- 0.01090 0.01149 0.01302 0.01568 0.01634 Eigenvalues --- 0.01801 0.01875 0.02026 0.02072 0.02078 Eigenvalues --- 0.02139 0.02148 0.02159 0.02182 0.02183 Eigenvalues --- 0.02188 0.02211 0.02213 0.02219 0.02236 Eigenvalues --- 0.02241 0.02252 0.02255 0.02265 0.02269 Eigenvalues --- 0.02371 0.02408 0.02500 0.02519 0.03061 Eigenvalues --- 0.03317 0.04442 0.04709 0.05082 0.05456 Eigenvalues --- 0.05571 0.05585 0.05637 0.05807 0.06063 Eigenvalues --- 0.07060 0.08139 0.08345 0.09621 0.12700 Eigenvalues --- 0.14829 0.15740 0.15915 0.15959 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16020 0.16112 0.16374 0.18005 Eigenvalues --- 0.18920 0.19524 0.20437 0.22016 0.22134 Eigenvalues --- 0.22343 0.22844 0.23199 0.23482 0.23602 Eigenvalues --- 0.23836 0.24124 0.24624 0.24876 0.24970 Eigenvalues --- 0.24994 0.25014 0.25122 0.25414 0.25869 Eigenvalues --- 0.27379 0.27778 0.29147 0.29931 0.30250 Eigenvalues --- 0.31204 0.32731 0.33489 0.34437 0.34505 Eigenvalues --- 0.34523 0.34594 0.34652 0.34806 0.35326 Eigenvalues --- 0.35418 0.35437 0.35456 0.35482 0.35494 Eigenvalues --- 0.35658 0.35812 0.35864 0.35927 0.36060 Eigenvalues --- 0.38263 0.39170 0.40957 0.41711 0.42448 Eigenvalues --- 0.43038 0.43360 0.45520 0.45658 0.46732 Eigenvalues --- 0.46768 0.46931 0.46998 0.47529 0.47687 Eigenvalues --- 0.47951 0.48127 0.48737 0.50910 0.52340 Eigenvalues --- 0.52974 0.54043 0.54427 0.56772 0.59442 Eigenvalues --- 0.63390 0.64046 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.64406016D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17426 -0.12642 0.13615 -0.10442 -0.06993 RFO-DIIS coefs: -0.01999 0.01098 -0.00064 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027851 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28150 0.00001 0.00001 0.00003 0.00004 3.28154 R2 3.23901 0.00000 -0.00001 0.00002 0.00001 3.23902 R3 2.55896 -0.00001 -0.00000 -0.00001 -0.00001 2.55895 R4 2.53333 0.00002 0.00000 0.00002 0.00002 2.53335 R5 2.64604 0.00002 0.00000 0.00002 0.00003 2.64606 R6 1.84323 -0.00003 -0.00002 -0.00004 -0.00006 1.84316 R7 2.54768 0.00001 -0.00000 0.00002 0.00001 2.54769 R8 2.54375 -0.00001 0.00002 -0.00003 -0.00001 2.54374 R9 2.72624 0.00001 0.00003 -0.00001 0.00003 2.72627 R10 2.49551 -0.00001 -0.00000 -0.00001 -0.00001 2.49551 R11 2.56459 0.00000 0.00001 -0.00000 0.00001 2.56460 R12 2.49329 0.00000 -0.00000 0.00000 -0.00000 2.49329 R13 2.46304 -0.00002 0.00001 -0.00003 -0.00002 2.46302 R14 2.60271 0.00001 0.00001 0.00001 0.00002 2.60273 R15 2.19589 0.00000 0.00001 -0.00000 0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 -0.00001 0.00000 -0.00000 2.04326 R18 2.93403 -0.00002 0.00003 -0.00007 -0.00003 2.93399 R19 2.06291 0.00000 -0.00001 0.00001 -0.00000 2.06291 R20 2.06290 -0.00000 -0.00001 0.00000 -0.00001 2.06289 R21 2.95618 -0.00001 0.00007 -0.00007 0.00000 2.95618 R22 2.87911 -0.00002 0.00002 -0.00007 -0.00004 2.87907 R23 2.89666 -0.00000 -0.00000 -0.00000 -0.00000 2.89666 R24 2.84025 -0.00001 0.00001 -0.00002 -0.00001 2.84024 R25 2.06715 0.00000 -0.00002 0.00001 -0.00001 2.06715 R26 2.06416 -0.00000 -0.00000 -0.00001 -0.00001 2.06415 R27 2.06569 0.00000 -0.00001 0.00001 0.00000 2.06569 R28 2.06503 0.00000 0.00000 0.00000 0.00001 2.06504 R29 2.59080 -0.00000 0.00001 -0.00001 -0.00000 2.59080 R30 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 R31 2.77601 0.00000 0.00001 0.00001 0.00001 2.77602 R32 2.70125 0.00000 -0.00002 0.00001 -0.00001 2.70124 R33 2.64906 -0.00000 0.00002 -0.00001 0.00001 2.64907 R34 2.64779 0.00000 0.00003 -0.00000 0.00003 2.64782 R35 2.61651 0.00000 -0.00001 -0.00000 -0.00001 2.61650 R36 2.05085 -0.00000 -0.00001 0.00000 -0.00000 2.05084 R37 2.64851 -0.00000 0.00002 -0.00001 0.00001 2.64852 R38 2.04978 -0.00000 0.00000 -0.00000 0.00000 2.04978 R39 2.64655 -0.00000 0.00001 -0.00001 0.00001 2.64655 R40 2.61858 -0.00000 -0.00001 -0.00000 -0.00001 2.61857 R41 2.04991 -0.00000 0.00000 -0.00000 0.00000 2.04992 R42 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00001 -0.00001 0.00000 2.63593 R44 2.63771 -0.00001 0.00000 -0.00002 -0.00002 2.63769 R45 2.61969 -0.00001 0.00000 -0.00001 -0.00001 2.61968 R46 2.04629 -0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00001 0.00000 0.00001 2.61915 R48 2.62809 -0.00000 -0.00001 -0.00000 -0.00001 2.62808 R49 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R50 2.61688 0.00000 0.00000 0.00000 0.00001 2.61689 R51 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 A1 1.56403 -0.00000 0.00000 -0.00001 -0.00000 1.56403 A2 1.86140 -0.00000 0.00004 -0.00003 0.00000 1.86140 A3 1.91396 0.00001 0.00001 0.00001 0.00002 1.91398 A4 2.10647 -0.00001 -0.00003 -0.00002 -0.00005 2.10642 A5 2.26201 0.00000 0.00002 0.00000 0.00002 2.26203 A6 1.78620 -0.00001 -0.00002 -0.00002 -0.00003 1.78616 A7 1.78415 -0.00001 -0.00001 -0.00001 -0.00002 1.78412 A8 1.96104 0.00000 -0.00002 0.00002 0.00001 1.96105 A9 2.01198 0.00001 0.00002 0.00001 0.00004 2.01201 A10 2.12090 -0.00000 -0.00001 -0.00000 -0.00002 2.12088 A11 2.15028 -0.00001 -0.00001 -0.00001 -0.00002 2.15026 A12 1.92849 0.00000 0.00000 0.00000 0.00000 1.92849 A13 2.14575 0.00000 -0.00001 0.00002 0.00001 2.14576 A14 2.20892 -0.00000 0.00001 -0.00003 -0.00002 2.20890 A15 1.96612 0.00000 0.00002 -0.00001 0.00002 1.96614 A16 1.90342 -0.00000 0.00003 -0.00003 0.00001 1.90343 A17 1.85525 -0.00000 -0.00000 -0.00001 -0.00002 1.85523 A18 1.92707 0.00000 0.00001 -0.00000 0.00001 1.92708 A19 1.91283 -0.00000 -0.00004 0.00002 -0.00002 1.91281 A20 1.89676 0.00000 -0.00003 0.00003 -0.00000 1.89675 A21 1.91968 0.00000 -0.00002 0.00003 0.00001 1.91969 A22 1.92649 -0.00000 0.00000 -0.00004 -0.00003 1.92645 A23 1.86985 0.00000 -0.00001 0.00002 0.00000 1.86986 A24 1.90948 -0.00000 0.00003 -0.00002 0.00001 1.90949 A25 1.91266 0.00000 0.00000 0.00001 0.00001 1.91267 A26 1.92540 0.00000 -0.00000 0.00001 0.00000 1.92541 A27 1.94419 0.00000 -0.00002 -0.00000 -0.00002 1.94417 A28 1.92814 -0.00001 0.00001 -0.00010 -0.00009 1.92805 A29 1.88471 0.00001 0.00002 0.00006 0.00009 1.88479 A30 1.91130 0.00001 0.00005 -0.00000 0.00004 1.91135 A31 1.90435 -0.00001 -0.00003 0.00000 -0.00003 1.90432 A32 1.89005 0.00000 -0.00004 0.00004 0.00001 1.89006 A33 1.92150 0.00000 0.00003 -0.00000 0.00002 1.92152 A34 1.92845 -0.00000 -0.00003 -0.00001 -0.00004 1.92841 A35 1.93023 0.00000 -0.00001 0.00002 0.00001 1.93024 A36 1.89759 -0.00000 -0.00000 -0.00001 -0.00001 1.89758 A37 1.89464 -0.00000 0.00001 -0.00000 0.00001 1.89465 A38 1.89059 0.00000 -0.00001 0.00000 -0.00001 1.89058 A39 1.98202 0.00000 0.00000 -0.00001 -0.00001 1.98202 A40 2.13983 -0.00001 -0.00001 -0.00002 -0.00003 2.13980 A41 2.16106 0.00001 0.00001 0.00003 0.00004 2.16111 A42 1.92760 0.00000 -0.00001 0.00001 -0.00000 1.92760 A43 2.10810 0.00000 -0.00000 0.00001 0.00001 2.10811 A44 2.24718 -0.00000 0.00001 -0.00002 -0.00001 2.24717 A45 1.99000 -0.00000 0.00002 -0.00001 0.00000 1.99000 A46 2.08800 0.00000 -0.00001 0.00001 -0.00000 2.08799 A47 2.20508 0.00000 -0.00001 0.00001 0.00000 2.20508 A48 2.11598 0.00000 0.00000 0.00002 0.00002 2.11600 A49 2.09264 -0.00000 -0.00001 -0.00001 -0.00002 2.09263 A50 2.07456 -0.00000 0.00001 -0.00001 -0.00000 2.07456 A51 2.10881 0.00000 -0.00001 0.00000 -0.00000 2.10881 A52 2.09751 0.00000 0.00002 0.00001 0.00003 2.09754 A53 2.07669 -0.00000 -0.00001 -0.00001 -0.00002 2.07667 A54 2.09110 0.00000 -0.00001 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0.00001 0.00001 0.00002 -0.01146 D80 3.11008 0.00000 0.00004 0.00003 0.00006 3.11014 D81 -3.13078 -0.00000 -0.00001 -0.00000 -0.00002 -3.13080 D82 0.00343 -0.00000 -0.00002 -0.00001 -0.00003 0.00341 D83 0.00841 -0.00000 -0.00001 -0.00001 -0.00002 0.00839 D84 -3.14056 -0.00000 -0.00001 -0.00001 -0.00002 -3.14058 D85 0.00631 -0.00000 0.00000 -0.00002 -0.00002 0.00629 D86 3.13819 0.00000 0.00001 0.00000 0.00001 3.13821 D87 -3.11549 -0.00000 -0.00002 -0.00003 -0.00006 -3.11555 D88 0.01639 -0.00000 -0.00002 -0.00001 -0.00003 0.01637 D89 3.14055 0.00000 -0.00001 0.00003 0.00001 3.14057 D90 0.00207 0.00000 -0.00001 0.00002 0.00000 0.00208 D91 0.00861 -0.00000 -0.00002 0.00000 -0.00002 0.00860 D92 -3.12987 -0.00000 -0.00002 -0.00001 -0.00003 -3.12989 D93 3.13961 -0.00000 0.00001 -0.00002 -0.00001 3.13960 D94 0.00092 0.00000 0.00001 -0.00000 0.00001 0.00093 D95 -0.00510 -0.00000 0.00001 -0.00001 0.00000 -0.00510 D96 3.13939 0.00000 0.00001 0.00001 0.00002 3.13941 D97 -0.00021 0.00000 -0.00000 0.00001 0.00000 -0.00021 D98 -3.13438 0.00000 0.00000 0.00001 0.00001 -3.13437 D99 3.13846 -0.00000 -0.00000 -0.00001 -0.00001 3.13845 D100 0.00429 -0.00000 0.00000 -0.00001 -0.00001 0.00429 D101 -3.12456 -0.00000 -0.00002 -0.00003 -0.00006 -3.12462 D102 0.01299 -0.00000 0.00000 -0.00004 -0.00004 0.01295 D103 -0.00052 -0.00000 0.00004 -0.00002 0.00002 -0.00050 D104 3.13703 -0.00000 0.00006 -0.00003 0.00004 3.13707 D105 -0.01446 0.00000 0.00008 0.00001 0.00008 -0.01438 D106 3.12393 0.00000 0.00001 0.00004 0.00006 3.12398 D107 -3.13805 -0.00000 0.00001 -0.00001 0.00000 -3.13805 D108 0.00034 0.00000 -0.00005 0.00003 -0.00002 0.00031 D109 -3.14130 0.00000 -0.00001 0.00000 -0.00000 -3.14131 D110 0.00035 -0.00000 -0.00001 0.00001 -0.00000 0.00035 D111 0.00437 -0.00000 -0.00003 0.00001 -0.00002 0.00435 D112 -3.13716 -0.00000 -0.00003 0.00001 -0.00002 -3.13718 D113 -3.14150 0.00000 -0.00001 0.00000 -0.00001 -3.14151 D114 -0.00080 0.00000 -0.00001 0.00001 0.00000 -0.00080 D115 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D116 3.14072 0.00000 -0.00000 0.00001 0.00001 3.14073 D117 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D118 -3.14087 -0.00000 -0.00000 0.00001 0.00001 -3.14086 D119 -3.14090 -0.00000 -0.00001 -0.00000 -0.00001 -3.14091 D120 0.00164 -0.00000 -0.00001 -0.00000 -0.00001 0.00163 D121 3.13848 0.00000 -0.00003 0.00002 -0.00002 3.13846 D122 0.00004 -0.00000 0.00003 -0.00002 0.00001 0.00005 D123 -0.00404 0.00000 -0.00003 0.00002 -0.00001 -0.00405 D124 3.14070 -0.00000 0.00004 -0.00002 0.00001 3.14072 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001767 0.000006 NO RMS Displacement 0.000279 0.000004 NO Predicted change in Energy=-1.813030D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961893 7.972393 6.685458 2 9 0 -2.018563 10.802629 2.800136 3 9 0 2.366675 9.395447 -0.054797 4 8 0 1.083330 8.432525 4.455541 5 7 0 1.115274 11.190284 5.099274 6 7 0 2.096822 10.917871 5.982414 7 7 0 2.729977 12.575701 4.579897 8 7 0 -0.484675 7.382082 6.488894 9 7 0 3.758625 4.216293 11.982194 10 6 0 3.039011 11.773408 5.629954 11 6 0 1.511159 12.175342 4.271687 12 6 0 -0.112807 10.433260 5.106649 13 6 0 -0.057067 9.194212 4.172717 14 6 0 -1.349098 8.334964 4.371505 15 6 0 -1.352183 7.108860 3.451577 16 6 0 -1.469217 7.889610 5.801964 17 6 0 -2.181919 7.279477 8.045366 18 6 0 -0.861512 7.036419 7.767751 19 6 0 2.977885 4.698571 11.269357 20 6 0 0.125647 6.445526 8.681177 21 6 0 -0.111297 6.375424 10.061055 22 6 0 0.817986 5.801894 10.912283 23 6 0 2.015372 5.290329 10.393755 24 6 0 2.267461 5.363772 9.018093 25 6 0 1.328920 5.936613 8.174810 26 6 0 0.056477 9.651393 2.723835 27 6 0 1.173963 9.306833 1.963456 28 6 0 1.281559 9.742450 0.651808 29 6 0 0.308470 10.522503 0.047163 30 6 0 -0.810985 10.873930 0.793773 31 6 0 -0.916182 10.437312 2.103722 32 1 0 3.982677 11.823670 6.156090 33 1 0 0.886251 12.564759 3.479889 34 1 0 0.931478 8.013564 5.323145 35 1 0 -2.212507 8.963157 4.133836 36 1 0 -2.731952 7.071201 8.951737 37 1 0 -1.022980 6.789288 10.479789 38 1 0 0.628669 5.754254 11.979268 39 1 0 3.195412 4.969369 8.617998 40 1 0 1.519139 5.988428 7.108641 41 1 0 1.954631 8.701669 2.407186 42 1 0 0.428375 10.844803 -0.980988 43 1 0 -1.604692 11.481772 0.373487 44 1 0 -0.937426 11.088897 4.820585 45 1 0 -0.266094 10.108185 6.137425 46 1 0 -0.463338 6.500695 3.633837 47 1 0 -2.239449 6.496670 3.632918 48 1 0 -1.354771 7.415303 2.402655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898554 0.000000 3 F 8.709177 5.418590 0.000000 4 O 4.641991 4.240223 4.787207 0.000000 5 N 5.430847 3.906053 5.599276 2.832075 0.000000 6 N 5.895821 5.203515 6.232056 3.087953 1.348178 7 N 7.617166 5.372148 5.632619 4.460136 2.190068 8 N 2.554156 5.259267 7.416451 2.774274 4.358129 9 N 9.345002 12.691174 13.177645 9.032404 10.148815 10 C 7.181410 5.876167 6.198640 4.045421 2.079042 11 C 6.595397 4.063095 5.213271 3.771673 1.346092 12 C 4.082376 3.014687 5.819400 2.420253 1.442680 13 C 4.030474 2.884173 4.877182 1.400235 2.493431 14 C 2.843755 3.001125 5.875691 2.435833 3.841306 15 C 3.714141 3.809510 5.599379 2.948178 5.045917 16 C 1.736518 4.218818 7.161234 2.936512 4.250626 17 C 1.714013 6.320737 9.527838 4.987807 5.902996 18 C 2.541457 6.340370 8.785128 4.086839 5.318181 19 C 8.186025 11.573751 12.274799 7.997490 9.147764 20 C 3.980844 7.626836 9.489020 4.766689 6.026785 21 C 4.697963 8.715431 10.843955 6.089383 7.021868 22 C 6.071623 9.942851 11.644266 6.977116 7.931848 23 C 6.761516 10.213771 11.231547 6.782660 7.978169 24 C 6.292236 9.306673 9.928827 5.624616 7.115682 25 C 4.977313 7.985666 8.987041 4.485850 6.091439 26 C 5.255859 2.374228 3.622612 2.353481 3.021912 27 C 6.417424 3.623487 2.346010 2.642559 3.658440 28 C 7.585836 4.078001 1.340590 4.027851 4.680152 29 C 7.827215 3.615580 2.348799 4.939859 5.159524 30 C 6.910663 2.342823 3.606038 4.791391 4.727355 31 C 5.590443 1.354138 4.064707 3.680798 3.696906 32 H 7.958619 6.951246 6.861694 4.774719 3.120903 33 H 6.795124 3.464840 4.972947 4.250423 2.136361 34 H 4.125036 4.779874 5.735125 0.975359 3.189898 35 H 2.837951 2.280356 6.220967 3.353745 4.119016 36 H 2.449702 7.230122 10.607345 6.051888 6.827113 37 H 4.422225 8.722108 11.369228 6.590018 7.272610 38 H 6.770281 10.805110 12.692427 7.999145 8.781887 39 H 7.117954 9.749870 9.772121 5.812090 7.443667 40 H 4.918826 7.365805 7.977528 3.633522 5.591062 41 H 6.558022 4.511620 2.590844 2.242178 3.760992 42 H 8.861097 4.504018 2.591423 5.983636 6.128684 43 H 7.348382 2.553655 4.506433 5.760776 5.460426 44 H 4.157982 2.309334 6.128150 3.357532 2.074012 45 H 3.482711 3.832870 6.766320 2.730845 2.038842 46 H 4.209638 4.649775 5.476732 2.607555 5.160598 47 H 3.466653 4.391309 6.574081 3.932570 5.952679 48 H 4.608209 3.474562 4.879468 3.345656 5.255793 6 7 8 9 10 6 N 0.000000 7 N 2.261933 0.000000 8 N 4.407091 6.399370 0.000000 9 N 9.147135 11.213019 7.629164 0.000000 10 C 1.320565 1.357128 5.695427 9.898423 0.000000 11 C 2.202459 1.319394 5.645769 11.307055 2.083452 12 C 2.425753 3.598464 3.370249 10.045486 3.464650 13 C 3.299279 4.400895 2.971757 10.016342 4.285030 14 C 4.597913 5.887795 2.477609 10.048625 5.715075 15 C 5.727944 6.915453 3.170571 10.356579 6.766529 16 C 4.681833 6.409846 1.303373 8.889254 5.952948 17 C 5.983420 8.011628 2.305162 7.757047 7.299845 18 C 5.196618 7.331088 1.377303 6.860051 6.497947 19 C 8.210221 10.337287 6.484086 1.162016 9.047647 20 C 5.583075 7.821897 2.460840 5.391170 6.795879 21 C 6.491912 8.749821 3.730027 4.830002 7.661418 22 C 7.218881 9.467802 4.874453 3.508018 8.276166 23 C 7.150929 9.348168 5.086610 2.591452 8.109990 24 C 6.331863 8.480768 4.247903 3.510864 7.290967 25 C 5.496290 7.678792 2.867197 4.833129 6.593092 26 C 4.047878 4.375403 4.429254 11.356206 4.673755 27 C 4.427092 4.466816 5.189927 11.531226 4.796416 28 C 5.519205 5.055206 6.539304 12.847253 5.656444 29 C 6.211419 5.533986 7.210217 13.932581 6.339414 30 C 5.948048 5.456113 6.688340 13.798051 6.246613 31 C 4.934915 4.898840 5.361937 12.575337 5.464707 32 H 2.099305 2.149230 6.308383 9.584668 1.081596 33 H 3.231154 2.146966 6.147658 12.257104 3.143786 34 H 3.198071 4.959849 1.939905 8.170370 4.321140 35 H 5.080203 6.138208 3.321371 10.944581 6.141199 36 H 6.850606 8.901975 3.348506 7.711145 8.151625 37 H 6.856000 9.076122 4.070432 5.633938 8.053702 38 H 8.048644 10.280969 5.833829 3.487399 9.074897 39 H 6.598324 8.624336 4.888487 3.493157 7.432887 40 H 5.089353 7.159109 2.518259 5.648653 6.161373 41 H 4.208803 4.508875 4.934761 10.726311 4.582324 42 H 7.160868 6.262334 8.283915 14.935588 7.168144 43 H 6.743832 6.138398 7.447155 14.707632 7.019935 44 H 3.253576 3.964639 4.090076 10.980629 4.115299 45 H 2.502598 4.182221 2.757344 9.223561 3.735534 46 H 5.619758 6.928058 2.988085 9.630084 6.637200 47 H 6.623474 7.908640 3.466957 10.530310 7.726206 48 H 6.082446 6.932190 4.177981 11.320249 6.979531 11 12 13 14 15 11 C 0.000000 12 C 2.523743 0.000000 13 C 3.369906 1.552603 0.000000 14 C 4.789524 2.543953 1.564343 0.000000 15 C 5.877121 3.914965 2.558528 1.532844 0.000000 16 C 5.439842 2.965378 2.520039 1.502991 2.479433 17 C 7.200623 4.781593 4.814418 3.912148 4.671239 18 C 6.652861 4.379561 4.269364 3.668575 4.344579 19 C 10.345085 8.967609 8.932190 8.917763 9.256169 20 C 7.361661 5.360610 5.283453 4.931341 5.474734 21 C 8.353933 6.404075 6.528478 6.143527 6.764830 22 C 9.230322 7.484739 7.595741 7.341286 7.879082 23 C 9.226990 7.676743 7.631291 7.540355 7.927251 24 C 8.336538 6.831163 6.599498 6.595321 6.865367 25 C 7.361340 5.631343 5.343188 5.233450 5.556204 26 C 3.298828 2.513519 1.523538 2.534451 2.996399 27 C 3.697293 3.578306 2.531591 3.620644 3.664287 28 C 4.367516 4.718801 3.806479 4.768387 4.659517 29 C 4.693074 5.077779 4.349503 5.121796 5.099094 30 C 4.379716 4.391189 3.848001 4.419964 4.640320 31 C 3.689554 3.108536 2.562054 3.122519 3.617375 32 H 3.127786 4.450568 5.212230 6.616920 7.616072 33 H 1.081249 2.861425 3.567975 4.866511 5.897307 34 H 4.331511 2.644302 1.922143 2.491976 3.088101 35 H 4.919637 2.741588 2.168138 1.093887 2.155007 36 H 8.121521 5.740040 5.873773 4.948525 5.670709 37 H 8.600696 6.555729 6.818783 6.309247 7.043172 38 H 10.070550 8.347202 8.558375 8.273433 8.858908 39 H 8.582143 7.288895 6.941789 7.071951 7.207631 40 H 6.806341 5.140793 4.623973 4.607052 4.782674 41 H 3.967296 3.815732 2.721512 3.861042 3.816125 42 H 5.525699 6.125485 5.433303 6.173158 6.064263 43 H 5.038406 5.072270 4.697045 5.094299 5.353575 44 H 2.734451 1.091645 2.187373 2.820513 4.229292 45 H 3.303444 1.091636 2.176951 2.726844 4.170050 46 H 6.042111 4.213919 2.776775 2.166395 1.092303 47 H 6.835379 4.710757 3.511540 2.171995 1.093116 48 H 5.862150 4.238174 2.825185 2.173057 1.092772 16 17 18 19 20 16 C 0.000000 17 C 2.431679 0.000000 18 C 2.227456 1.370994 0.000000 19 C 7.736397 6.608992 5.698048 0.000000 20 C 3.594279 2.534678 1.469008 4.229159 0.000000 21 C 4.719805 3.027836 2.501795 3.716837 1.401826 22 C 5.975385 4.404759 3.772645 2.451528 2.423103 23 C 6.323224 5.204699 4.268628 1.429436 2.799725 24 C 5.539505 4.940963 3.761858 2.452627 2.423029 25 C 4.156220 3.761122 2.484605 3.718609 1.401166 26 C 3.860894 6.241402 5.755161 10.300049 6.765523 27 C 4.871248 7.236142 6.556506 10.539924 7.376573 28 C 6.125674 8.527990 7.908982 11.876472 8.756518 29 C 6.573434 8.982790 8.551556 12.922136 9.549941 30 C 5.866976 8.208846 7.960239 12.736893 9.093909 31 C 4.524779 6.846689 6.606836 11.493728 7.764192 32 H 6.732412 7.888048 6.998670 8.827352 7.083585 33 H 5.726891 7.628333 7.211309 11.266218 8.067028 34 H 2.451116 4.200311 3.185235 7.108755 3.792689 35 H 2.118404 4.258613 4.329301 9.800129 5.699451 36 H 3.490754 1.080473 2.213950 6.603255 2.937778 37 H 4.826167 2.740409 2.728057 4.582732 2.161601 38 H 6.864398 5.069645 4.647738 2.671565 3.407094 39 H 6.181959 5.880493 4.631873 2.674015 3.406830 40 H 3.775205 4.030148 2.683321 4.593825 2.150263 41 H 4.889447 7.136018 6.280077 9.778032 6.913634 42 H 7.638223 10.049888 9.628501 13.940844 10.620863 43 H 6.510787 8.766425 8.659597 13.628346 9.867907 44 H 3.388413 5.143895 5.011400 9.886991 6.131492 45 H 2.545999 3.913083 3.528205 8.131670 4.476518 46 H 2.764353 4.798084 4.187456 8.566845 5.081889 47 H 2.690410 4.481718 4.391684 9.421727 5.575054 48 H 3.434147 5.704631 5.401029 10.235768 6.523186 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410569 1.401536 0.000000 24 C 2.787418 2.425053 1.400495 0.000000 25 C 2.413441 2.788004 2.410937 1.385689 0.000000 26 C 8.037096 9.080156 9.037910 7.930311 6.718023 27 C 8.707247 9.617319 9.376045 8.155451 7.068473 28 C 10.090135 11.000920 10.736172 9.494185 8.431026 29 C 10.846773 11.857259 11.719263 10.532224 9.387776 30 C 10.325145 11.435180 11.459692 10.367165 9.134330 31 C 8.970280 10.103722 10.188724 9.147947 7.883837 32 H 7.854474 8.300508 8.031976 7.270716 6.765729 33 H 9.089264 10.048955 10.099197 9.188779 8.134529 34 H 5.120417 6.011891 5.856784 4.739081 3.550166 35 H 6.800248 8.069995 8.399477 7.541993 6.166940 36 H 2.929594 4.249346 5.271433 5.283355 4.287375 37 H 1.085259 2.133343 3.389079 3.872422 3.401678 38 H 2.147777 1.084697 2.156855 3.406857 3.872662 39 H 3.872173 3.407198 2.156113 1.084769 2.148434 40 H 3.394825 3.872223 3.394932 2.143873 1.084244 41 H 8.262032 9.057446 8.684826 7.412389 6.426704 42 H 11.924483 12.924111 12.757567 11.550133 10.427365 43 H 11.052330 12.214607 12.322525 11.276202 10.010770 44 H 7.096608 8.254857 8.567533 7.788931 6.552342 45 H 5.417780 6.520633 6.821523 6.101362 4.908872 46 H 6.438070 7.423335 7.301060 6.143295 4.914348 47 H 6.772347 7.925894 8.078842 7.113074 5.803078 48 H 7.828069 8.929599 8.929225 7.816225 6.535021 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408819 1.386275 0.000000 29 C 2.826111 2.428808 1.385994 0.000000 30 C 2.443814 2.786389 2.383094 1.390722 0.000000 31 C 1.395807 2.380413 2.724143 2.395093 1.384799 32 H 5.649266 5.639284 6.474923 7.246504 7.255042 33 H 3.122154 3.605056 4.014939 4.035870 3.599268 34 H 3.194452 3.608165 4.993295 5.875279 5.633212 35 H 2.758634 4.036934 4.994027 5.048542 4.095282 36 H 7.295169 8.312056 9.598575 10.022329 9.203435 37 H 8.337368 9.148362 10.517665 11.160168 10.514188 38 H 10.058735 10.641178 12.026775 12.853554 12.385434 39 H 8.155698 8.196510 9.481841 10.612772 10.589313 40 H 5.897730 6.132201 7.472604 8.478681 8.317161 41 H 2.145980 1.082850 2.148861 3.405142 3.869167 42 H 3.910019 3.404556 2.146888 1.084135 2.164864 43 H 3.410852 3.870308 3.381294 2.164920 1.084475 44 H 2.729584 3.974532 4.910755 4.965745 4.034528 45 H 3.459091 4.487532 5.711478 6.131319 5.425669 46 H 3.320422 3.653127 4.737735 5.443790 5.226088 47 H 4.006244 4.726045 5.640887 5.962958 5.409405 48 H 2.663620 3.188303 3.928271 4.239033 3.853090 31 32 33 34 35 31 C 0.000000 32 H 6.507111 0.000000 33 H 3.109442 4.159220 0.000000 34 H 4.433181 4.951819 4.910500 0.000000 35 H 2.823996 7.117046 4.795987 3.492968 0.000000 36 H 7.843661 8.688373 8.556383 5.241702 5.202066 37 H 9.136629 8.312399 9.273610 5.648870 6.812621 38 H 11.038298 9.055197 10.894438 7.035634 8.939807 39 H 9.446661 7.325450 9.456338 5.024796 8.081067 40 H 7.125488 6.405187 7.537674 2.763063 5.623492 41 H 3.368400 5.283383 4.149167 3.165936 4.518267 42 H 3.389590 8.033002 4.802845 6.929006 6.056094 43 H 2.135101 8.048235 4.126427 6.554369 4.566518 44 H 2.793986 5.150813 2.702117 3.633599 2.572203 45 H 4.098987 4.582062 3.798046 2.546501 3.018937 46 H 4.247737 7.379896 6.214335 2.662339 3.061586 47 H 4.429237 8.570775 6.827528 3.900336 2.516983 48 H 3.068266 7.874663 5.718348 3.756876 2.475591 36 37 38 39 40 36 H 0.000000 37 H 2.309763 0.000000 38 H 4.711058 2.459202 0.000000 39 H 6.297834 4.957136 4.301436 0.000000 40 H 4.758274 4.297486 4.956893 2.475183 0.000000 41 H 8.213015 8.814209 10.102979 7.351447 5.445641 42 H 11.085430 12.243490 13.925590 11.589553 9.498223 43 H 9.711345 11.157740 13.133413 11.550946 9.235662 44 H 6.035612 7.107781 9.064095 8.303573 6.106120 45 H 4.819136 5.517616 7.340603 6.674032 4.593770 46 H 5.809659 6.874849 8.449608 6.369715 4.033224 47 H 5.372381 6.960250 8.856571 7.531360 5.144507 48 H 6.701157 8.108149 9.919911 8.081908 5.695756 41 42 43 44 45 41 H 0.000000 42 H 4.289780 0.000000 43 H 4.953150 2.524618 0.000000 44 H 4.459523 5.965170 4.514010 0.000000 45 H 4.563396 7.190041 6.074666 1.773851 0.000000 46 H 3.492210 6.400237 6.061658 4.762849 4.395547 47 H 4.894359 6.878348 5.989829 4.918778 4.817648 48 H 3.550620 5.137131 4.551500 4.417676 4.731314 46 47 48 46 H 0.000000 47 H 1.776116 0.000000 48 H 1.773970 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311261 0.0724256 0.0655619 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0191484045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000240 0.000020 0.000035 Rot= 1.000000 0.000001 -0.000004 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3110 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129477 A.U. after 6 cycles NFock= 6 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 -0.000008191 0.000004201 0.000000926 2 9 0.000002700 -0.000001511 -0.000002729 3 9 0.000010993 -0.000001785 -0.000005473 4 8 0.000005952 -0.000005634 0.000000599 5 7 -0.000009069 0.000015919 -0.000011977 6 7 0.000003790 0.000005955 0.000007603 7 7 0.000007183 0.000004339 0.000005222 8 7 -0.000012906 0.000002738 -0.000003886 9 7 -0.000002816 -0.000003160 -0.000002276 10 6 0.000002901 -0.000004946 -0.000001628 11 6 -0.000013561 -0.000018273 0.000006375 12 6 -0.000001593 -0.000018818 -0.000003586 13 6 -0.000014599 0.000021395 -0.000006898 14 6 0.000002730 -0.000001108 0.000000073 15 6 0.000004667 0.000000711 0.000000852 16 6 0.000020868 -0.000008944 0.000000564 17 6 0.000000521 -0.000000523 -0.000006891 18 6 0.000003262 -0.000003193 0.000005572 19 6 0.000007088 0.000004728 0.000006711 20 6 0.000001639 -0.000000130 0.000000008 21 6 -0.000000125 -0.000001634 -0.000011186 22 6 0.000008443 -0.000004947 -0.000002347 23 6 -0.000007383 -0.000000824 -0.000001411 24 6 -0.000000747 -0.000001267 0.000005016 25 6 -0.000005529 0.000004943 0.000002699 26 6 0.000002456 -0.000006089 0.000002727 27 6 0.000002687 0.000000102 0.000000040 28 6 -0.000015682 0.000006404 0.000013259 29 6 0.000006601 -0.000001946 -0.000005806 30 6 0.000001101 -0.000000948 0.000000581 31 6 -0.000003346 0.000006447 0.000007127 32 1 0.000000192 0.000001851 0.000001333 33 1 -0.000001310 0.000003158 0.000000093 34 1 0.000001258 -0.000000315 -0.000000434 35 1 -0.000001054 0.000000553 -0.000000771 36 1 0.000000405 -0.000000783 -0.000001760 37 1 -0.000000761 -0.000002131 0.000000032 38 1 0.000000464 -0.000001322 -0.000001382 39 1 -0.000001209 0.000000659 0.000001755 40 1 -0.000001247 0.000000892 -0.000000111 41 1 0.000001821 0.000001532 -0.000002069 42 1 -0.000000325 0.000001115 0.000001587 43 1 0.000000226 0.000000336 0.000000292 44 1 0.000001532 0.000003534 -0.000001514 45 1 0.000001280 0.000001616 0.000003699 46 1 -0.000000664 -0.000000850 -0.000001459 47 1 -0.000001763 -0.000001808 -0.000000297 48 1 0.000001124 -0.000000235 0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021395 RMS 0.000005807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014129 RMS 0.000002846 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= -1.85D-08 DEPred=-1.81D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.68D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00225 0.00299 0.00333 0.00759 0.00905 Eigenvalues --- 0.00969 0.01106 0.01341 0.01546 0.01621 Eigenvalues --- 0.01801 0.01876 0.02031 0.02066 0.02078 Eigenvalues --- 0.02139 0.02147 0.02164 0.02183 0.02183 Eigenvalues --- 0.02187 0.02211 0.02213 0.02217 0.02236 Eigenvalues --- 0.02243 0.02252 0.02264 0.02269 0.02314 Eigenvalues --- 0.02377 0.02410 0.02506 0.02522 0.03100 Eigenvalues --- 0.03865 0.04486 0.04728 0.05072 0.05441 Eigenvalues --- 0.05557 0.05591 0.05637 0.05965 0.06361 Eigenvalues --- 0.07058 0.08104 0.08357 0.09590 0.12701 Eigenvalues --- 0.14938 0.15664 0.15820 0.15962 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16020 0.16135 0.16627 0.18072 Eigenvalues --- 0.18884 0.19566 0.20399 0.21848 0.22074 Eigenvalues --- 0.22170 0.22733 0.22932 0.23311 0.23613 Eigenvalues --- 0.23880 0.24512 0.24685 0.24882 0.24963 Eigenvalues --- 0.25001 0.25017 0.25218 0.25647 0.25913 Eigenvalues --- 0.26880 0.27697 0.29160 0.29991 0.30320 Eigenvalues --- 0.30859 0.32169 0.33445 0.34395 0.34442 Eigenvalues --- 0.34526 0.34567 0.34698 0.34796 0.35326 Eigenvalues --- 0.35419 0.35438 0.35455 0.35482 0.35496 Eigenvalues --- 0.35656 0.35834 0.35851 0.35962 0.36048 Eigenvalues --- 0.38804 0.39288 0.41025 0.41712 0.42440 Eigenvalues --- 0.42916 0.43447 0.45514 0.46100 0.46310 Eigenvalues --- 0.46746 0.46897 0.47083 0.47569 0.47727 Eigenvalues --- 0.47941 0.48124 0.49080 0.50905 0.52096 Eigenvalues --- 0.53674 0.54271 0.55079 0.56215 0.59502 Eigenvalues --- 0.63354 0.64573 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.53753148D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45037 -0.25237 -0.19800 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033975 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28154 0.00001 0.00003 0.00000 0.00003 3.28158 R2 3.23902 -0.00000 0.00000 0.00000 0.00000 3.23902 R3 2.55895 -0.00000 -0.00001 -0.00000 -0.00001 2.55894 R4 2.53335 0.00001 0.00001 0.00002 0.00003 2.53338 R5 2.64606 0.00001 -0.00001 0.00004 0.00003 2.64609 R6 1.84316 -0.00000 -0.00005 0.00001 -0.00004 1.84312 R7 2.54769 0.00001 0.00001 0.00002 0.00002 2.54771 R8 2.54374 -0.00001 -0.00000 -0.00003 -0.00003 2.54372 R9 2.72627 -0.00000 0.00002 -0.00000 0.00001 2.72628 R10 2.49551 -0.00000 -0.00001 0.00000 -0.00001 2.49550 R11 2.56460 -0.00000 0.00001 -0.00001 -0.00000 2.56460 R12 2.49329 0.00001 -0.00001 0.00002 0.00002 2.49331 R13 2.46302 -0.00001 -0.00001 -0.00002 -0.00003 2.46299 R14 2.60273 0.00000 0.00002 -0.00001 0.00001 2.60273 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R17 2.04326 0.00000 -0.00000 0.00001 0.00000 2.04327 R18 2.93399 -0.00001 -0.00001 -0.00003 -0.00005 2.93395 R19 2.06291 0.00000 -0.00000 0.00001 0.00000 2.06291 R20 2.06289 0.00000 -0.00001 0.00001 0.00000 2.06290 R21 2.95618 -0.00000 -0.00002 -0.00000 -0.00002 2.95616 R22 2.87907 -0.00001 -0.00005 -0.00000 -0.00005 2.87902 R23 2.89666 -0.00000 -0.00001 0.00001 -0.00000 2.89665 R24 2.84024 -0.00000 0.00000 -0.00002 -0.00001 2.84023 R25 2.06715 0.00000 -0.00000 0.00001 0.00001 2.06715 R26 2.06415 -0.00000 -0.00001 -0.00000 -0.00001 2.06415 R27 2.06569 0.00000 -0.00000 0.00001 0.00001 2.06570 R28 2.06504 -0.00000 0.00001 -0.00001 -0.00000 2.06504 R29 2.59080 -0.00000 -0.00000 0.00000 0.00000 2.59080 R30 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00001 -0.00000 0.00001 2.77603 R32 2.70124 0.00001 -0.00001 0.00002 0.00001 2.70125 R33 2.64907 -0.00001 0.00001 -0.00002 -0.00001 2.64906 R34 2.64782 -0.00001 0.00002 -0.00003 -0.00001 2.64781 R35 2.61650 0.00001 -0.00001 0.00001 0.00001 2.61651 R36 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R37 2.64852 -0.00001 0.00001 -0.00003 -0.00002 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64655 -0.00000 0.00001 -0.00001 -0.00001 2.64655 R40 2.61857 0.00000 -0.00001 0.00001 0.00000 2.61858 R41 2.04992 -0.00000 0.00000 -0.00001 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R44 2.63769 0.00000 -0.00002 0.00001 -0.00001 2.63768 R45 2.61968 -0.00000 -0.00000 -0.00001 -0.00001 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61915 -0.00000 0.00001 -0.00001 -0.00000 2.61915 R48 2.62808 0.00000 -0.00001 0.00001 0.00000 2.62808 R49 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00001 0.00000 0.00001 2.61690 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56403 -0.00000 0.00001 -0.00002 -0.00001 1.56402 A2 1.86140 0.00000 -0.00009 0.00011 0.00002 1.86142 A3 1.91398 -0.00000 0.00002 -0.00001 0.00000 1.91398 A4 2.10642 0.00000 -0.00004 0.00003 -0.00001 2.10641 A5 2.26203 -0.00000 0.00002 -0.00002 0.00000 2.26204 A6 1.78616 0.00000 -0.00003 0.00002 -0.00001 1.78615 A7 1.78412 0.00000 -0.00002 0.00001 -0.00001 1.78411 A8 1.96105 0.00000 0.00001 0.00000 0.00001 1.96106 A9 2.01201 -0.00000 0.00003 -0.00002 0.00001 2.01202 A10 2.12088 0.00000 -0.00001 0.00002 0.00000 2.12089 A11 2.15026 0.00000 -0.00001 0.00000 -0.00001 2.15025 A12 1.92849 0.00000 0.00000 0.00001 0.00001 1.92850 A13 2.14576 0.00000 0.00001 0.00001 0.00002 2.14578 A14 2.20890 -0.00000 -0.00001 -0.00002 -0.00003 2.20887 A15 1.96614 -0.00000 0.00001 -0.00002 -0.00001 1.96613 A16 1.90343 -0.00000 0.00001 -0.00007 -0.00006 1.90337 A17 1.85523 -0.00000 -0.00002 0.00001 -0.00000 1.85523 A18 1.92708 0.00000 0.00001 -0.00001 0.00001 1.92709 A19 1.91281 0.00000 -0.00002 0.00006 0.00004 1.91285 A20 1.89675 0.00000 -0.00001 0.00003 0.00002 1.89678 A21 1.91969 0.00000 0.00003 -0.00003 0.00001 1.91969 A22 1.92645 -0.00000 -0.00005 0.00003 -0.00002 1.92644 A23 1.86986 -0.00000 -0.00002 -0.00001 -0.00003 1.86983 A24 1.90949 -0.00000 0.00001 0.00000 0.00001 1.90950 A25 1.91267 -0.00000 0.00003 -0.00001 0.00002 1.91269 A26 1.92541 0.00000 -0.00000 0.00001 0.00001 1.92541 A27 1.94417 0.00000 -0.00004 0.00006 0.00002 1.94418 A28 1.92805 0.00000 -0.00007 0.00006 -0.00001 1.92805 A29 1.88479 -0.00000 0.00005 -0.00004 0.00001 1.88481 A30 1.91135 -0.00000 0.00005 -0.00005 -0.00001 1.91134 A31 1.90432 0.00000 -0.00002 -0.00000 -0.00002 1.90430 A32 1.89006 0.00000 0.00002 -0.00002 0.00001 1.89007 A33 1.92152 0.00000 0.00001 0.00002 0.00003 1.92155 A34 1.92841 -0.00000 -0.00002 -0.00000 -0.00003 1.92839 A35 1.93024 -0.00000 0.00001 -0.00000 0.00001 1.93025 A36 1.89758 -0.00000 -0.00000 -0.00001 -0.00001 1.89757 A37 1.89465 -0.00000 0.00001 -0.00000 0.00000 1.89466 A38 1.89058 0.00000 -0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 -0.00002 0.00002 0.00000 1.98202 A40 2.13980 -0.00001 -0.00003 -0.00003 -0.00005 2.13975 A41 2.16111 0.00001 0.00005 0.00001 0.00005 2.16116 A42 1.92760 0.00000 -0.00001 0.00002 0.00001 1.92761 A43 2.10811 -0.00000 0.00002 -0.00002 -0.00000 2.10811 A44 2.24717 -0.00000 -0.00000 -0.00001 -0.00001 2.24716 A45 1.99000 -0.00000 0.00001 -0.00002 -0.00001 1.98999 A46 2.08799 -0.00000 -0.00000 0.00000 -0.00000 2.08799 A47 2.20508 0.00000 -0.00001 0.00002 0.00002 2.20509 A48 2.11600 0.00000 0.00001 0.00001 0.00003 2.11603 A49 2.09263 -0.00000 -0.00001 0.00000 -0.00001 2.09262 A50 2.07456 -0.00000 0.00000 -0.00002 -0.00002 2.07454 A51 2.10881 0.00000 -0.00000 0.00001 0.00001 2.10882 A52 2.09754 -0.00000 0.00002 -0.00000 0.00001 2.09755 A53 2.07667 -0.00000 -0.00001 -0.00001 -0.00002 2.07665 A54 2.09109 0.00000 -0.00000 0.00001 0.00001 2.09110 A55 2.10111 0.00000 -0.00001 0.00001 -0.00001 2.10110 A56 2.09095 -0.00000 0.00002 -0.00002 -0.00000 2.09095 A57 2.09410 0.00000 -0.00000 0.00001 0.00001 2.09411 A58 2.09693 0.00000 -0.00001 0.00001 0.00000 2.09693 A59 2.09215 -0.00000 0.00002 -0.00002 -0.00001 2.09214 A60 2.09155 0.00000 -0.00001 0.00001 0.00000 2.09156 A61 2.09117 -0.00000 0.00002 -0.00002 -0.00000 2.09117 A62 2.10046 -0.00000 -0.00000 0.00000 0.00000 2.10046 A63 2.10816 0.00000 0.00001 0.00001 0.00001 2.10817 A64 2.08136 -0.00000 -0.00001 -0.00001 -0.00002 2.08134 A65 2.09365 0.00000 0.00000 0.00001 0.00001 2.09366 A66 2.09901 -0.00000 0.00003 -0.00001 0.00002 2.09903 A67 2.14067 -0.00000 -0.00003 0.00001 -0.00003 2.14064 A68 2.04336 0.00000 0.00001 -0.00000 0.00001 2.04337 A69 2.09478 -0.00000 -0.00001 -0.00000 -0.00001 2.09477 A70 2.08546 0.00000 0.00002 0.00002 0.00004 2.08550 A71 2.10294 -0.00000 -0.00001 -0.00002 -0.00003 2.10291 A72 2.07168 -0.00000 -0.00001 -0.00001 -0.00002 2.07166 A73 2.07605 -0.00000 0.00000 -0.00001 -0.00000 2.07604 A74 2.13546 0.00000 0.00000 0.00002 0.00002 2.13548 A75 2.06367 -0.00000 -0.00000 -0.00002 -0.00002 2.06365 A76 2.09832 0.00000 0.00001 0.00002 0.00002 2.09834 A77 2.12120 0.00000 -0.00000 -0.00000 -0.00000 2.12120 A78 2.08209 0.00000 -0.00000 0.00001 0.00001 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08028 -0.00000 -0.00000 -0.00001 -0.00001 2.08027 A81 2.08370 0.00000 -0.00001 0.00001 -0.00000 2.08370 A82 2.05248 0.00000 0.00001 -0.00001 0.00001 2.05249 A83 2.14700 -0.00000 0.00000 -0.00001 -0.00000 2.14700 A84 3.14021 0.00000 -0.00008 0.00008 0.00000 3.14021 A85 3.14342 0.00001 -0.00007 0.00022 0.00015 3.14357 D1 0.00008 -0.00000 -0.00013 0.00003 -0.00010 -0.00002 D2 3.11793 -0.00000 0.00004 -0.00007 -0.00002 3.11790 D3 0.00703 0.00000 0.00014 -0.00004 0.00009 0.00713 D4 -3.11045 0.00000 0.00005 -0.00004 0.00001 -3.11045 D5 1.23602 0.00000 -0.00003 0.00005 0.00001 1.23604 D6 -0.87261 0.00000 -0.00004 0.00004 0.00000 -0.87261 D7 -2.96947 -0.00000 0.00000 0.00002 0.00003 -2.96945 D8 0.00365 -0.00000 0.00006 -0.00008 -0.00001 0.00363 D9 3.10741 -0.00000 0.00000 -0.00013 -0.00013 3.10728 D10 -0.00516 0.00000 -0.00003 0.00003 0.00001 -0.00516 D11 -3.13884 0.00000 0.00002 0.00001 0.00003 -3.13881 D12 -3.10453 0.00000 0.00004 0.00009 0.00014 -3.10439 D13 0.04498 0.00000 0.00009 0.00007 0.00017 0.04514 D14 -1.58350 -0.00000 0.00011 -0.00004 0.00007 -1.58343 D15 2.55365 0.00000 0.00007 0.00004 0.00011 2.55375 D16 0.51163 0.00000 0.00008 0.00003 0.00011 0.51174 D17 1.51184 -0.00000 0.00003 -0.00010 -0.00007 1.51177 D18 -0.63419 -0.00000 -0.00001 -0.00003 -0.00004 -0.63423 D19 -2.67621 0.00000 0.00000 -0.00004 -0.00003 -2.67624 D20 -0.00110 0.00000 -0.00008 0.00010 0.00002 -0.00108 D21 3.13306 0.00000 -0.00001 0.00000 -0.00001 3.13305 D22 -0.00186 -0.00000 0.00007 -0.00008 -0.00001 -0.00187 D23 -3.13587 0.00000 -0.00001 0.00002 0.00001 -3.13587 D24 0.00412 0.00000 -0.00002 0.00002 0.00000 0.00412 D25 3.13744 0.00000 -0.00007 0.00004 -0.00003 3.13742 D26 -0.00723 0.00000 0.00008 -0.00001 0.00007 -0.00715 D27 -3.12474 0.00000 -0.00009 0.00009 -0.00000 -3.12474 D28 0.01297 0.00000 0.00003 -0.00003 0.00000 0.01297 D29 3.13920 -0.00000 -0.00003 0.00001 -0.00002 3.13918 D30 0.90093 0.00000 -0.00017 0.00037 0.00020 0.90113 D31 3.01974 0.00000 -0.00020 0.00039 0.00019 3.01993 D32 -1.15036 0.00000 -0.00018 0.00040 0.00022 -1.15014 D33 3.03368 -0.00000 -0.00013 0.00026 0.00013 3.03381 D34 -1.13069 -0.00000 -0.00016 0.00028 0.00012 -1.13058 D35 0.98240 -0.00000 -0.00014 0.00029 0.00015 0.98255 D36 -1.16067 0.00000 -0.00014 0.00033 0.00018 -1.16049 D37 0.95814 0.00000 -0.00017 0.00035 0.00018 0.95831 D38 3.07123 0.00000 -0.00015 0.00035 0.00020 3.07143 D39 -1.04342 0.00000 0.00003 0.00004 0.00007 -1.04335 D40 1.08494 0.00000 0.00001 0.00005 0.00006 1.08501 D41 -3.13423 0.00000 0.00004 0.00004 0.00007 -3.13415 D42 3.12505 0.00000 0.00001 0.00005 0.00006 3.12511 D43 -1.02977 -0.00000 -0.00001 0.00006 0.00006 -1.02971 D44 1.03424 -0.00000 0.00002 0.00005 0.00007 1.03431 D45 1.01970 0.00000 -0.00003 0.00006 0.00003 1.01973 D46 -3.13512 -0.00000 -0.00005 0.00007 0.00002 -3.13510 D47 -1.07110 -0.00000 -0.00002 0.00005 0.00003 -1.07107 D48 -0.01880 -0.00000 -0.00008 0.00009 0.00001 -0.01879 D49 3.14127 0.00000 -0.00016 0.00017 0.00001 3.14128 D50 2.06341 0.00000 -0.00004 0.00005 0.00001 2.06343 D51 -1.05970 0.00000 -0.00012 0.00013 0.00002 -1.05969 D52 -2.11633 0.00000 -0.00001 0.00006 0.00005 -2.11628 D53 1.04374 0.00000 -0.00008 0.00013 0.00005 1.04379 D54 1.00281 0.00000 0.00016 0.00005 0.00021 1.00302 D55 3.09906 0.00000 0.00015 0.00005 0.00020 3.09926 D56 -1.09097 0.00000 0.00014 0.00004 0.00018 -1.09078 D57 -1.13520 -0.00000 0.00024 -0.00003 0.00022 -1.13498 D58 0.96105 -0.00000 0.00023 -0.00003 0.00020 0.96126 D59 3.05421 -0.00000 0.00022 -0.00003 0.00019 3.05440 D60 3.08202 0.00000 0.00020 0.00003 0.00023 3.08224 D61 -1.10492 0.00000 0.00019 0.00003 0.00021 -1.10470 D62 0.98824 0.00000 0.00017 0.00002 0.00020 0.98844 D63 2.35963 -0.00000 -0.00020 -0.00009 -0.00029 2.35934 D64 -0.80816 -0.00000 -0.00001 -0.00020 -0.00021 -0.80837 D65 -1.77597 0.00000 -0.00026 -0.00002 -0.00028 -1.77625 D66 1.33942 0.00000 -0.00007 -0.00012 -0.00020 1.33923 D67 0.29884 -0.00000 -0.00024 -0.00006 -0.00030 0.29854 D68 -2.86895 -0.00000 -0.00005 -0.00017 -0.00022 -2.86917 D69 -0.01265 -0.00000 -0.00012 0.00005 -0.00007 -0.01273 D70 -3.13766 -0.00000 -0.00006 0.00001 -0.00005 -3.13771 D71 3.10239 0.00000 -0.00002 0.00005 0.00002 3.10241 D72 -0.02263 0.00000 0.00004 0.00001 0.00005 -0.02258 D73 2.87209 0.00000 0.00027 0.00020 0.00047 2.87255 D74 -0.27196 0.00000 0.00026 0.00020 0.00046 -0.27149 D75 -0.28693 0.00000 0.00021 0.00023 0.00044 -0.28649 D76 2.85221 0.00000 0.00020 0.00024 0.00044 2.85265 D77 3.12770 0.00000 0.00001 0.00002 0.00003 3.12773 D78 -0.03388 0.00000 0.00003 0.00002 0.00005 -0.03383 D79 -0.01146 0.00000 0.00002 0.00001 0.00003 -0.01143 D80 3.11014 0.00000 0.00004 0.00001 0.00005 3.11020 D81 -3.13080 -0.00000 -0.00000 -0.00002 -0.00002 -3.13082 D82 0.00341 -0.00000 -0.00001 0.00000 -0.00001 0.00340 D83 0.00839 -0.00000 -0.00001 -0.00001 -0.00002 0.00837 D84 -3.14058 -0.00000 -0.00002 0.00001 -0.00001 -3.14059 D85 0.00629 -0.00000 -0.00001 -0.00000 -0.00002 0.00628 D86 3.13821 -0.00000 0.00001 -0.00001 -0.00000 3.13820 D87 -3.11555 -0.00000 -0.00004 -0.00000 -0.00004 -3.11559 D88 0.01637 -0.00000 -0.00002 -0.00001 -0.00003 0.01634 D89 3.14057 -0.00000 0.00001 -0.00002 -0.00001 3.14055 D90 0.00208 -0.00000 -0.00000 -0.00001 -0.00001 0.00207 D91 0.00860 -0.00000 -0.00001 -0.00001 -0.00003 0.00857 D92 -3.12989 -0.00000 -0.00002 -0.00000 -0.00002 -3.12992 D93 3.13960 0.00000 -0.00000 0.00003 0.00002 3.13963 D94 0.00093 0.00000 0.00001 0.00001 0.00002 0.00095 D95 -0.00510 0.00000 0.00001 0.00001 0.00002 -0.00508 D96 3.13941 0.00000 0.00002 -0.00000 0.00001 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00001 -0.00000 -0.00021 D98 -3.13437 -0.00000 0.00001 -0.00002 -0.00001 -3.13438 D99 3.13845 0.00000 -0.00001 0.00001 0.00000 3.13845 D100 0.00429 0.00000 -0.00000 -0.00000 -0.00001 0.00428 D101 -3.12462 0.00000 -0.00004 0.00001 -0.00002 -3.12464 D102 0.01295 0.00000 -0.00003 0.00001 -0.00002 0.01293 D103 -0.00050 -0.00000 0.00003 -0.00006 -0.00003 -0.00052 D104 3.13707 -0.00000 0.00004 -0.00006 -0.00002 3.13705 D105 -0.01438 -0.00000 0.00006 -0.00007 -0.00000 -0.01438 D106 3.12398 0.00000 0.00003 0.00001 0.00004 3.12402 D107 -3.13805 0.00000 -0.00001 0.00001 -0.00000 -3.13805 D108 0.00031 0.00000 -0.00004 0.00008 0.00004 0.00036 D109 -3.14131 0.00000 -0.00001 0.00001 0.00000 -3.14131 D110 0.00035 -0.00000 -0.00000 -0.00000 -0.00001 0.00034 D111 0.00435 0.00000 -0.00002 0.00001 -0.00000 0.00435 D112 -3.13718 -0.00000 -0.00001 -0.00000 -0.00001 -3.13719 D113 -3.14151 0.00000 -0.00001 0.00003 0.00002 -3.14149 D114 -0.00080 0.00000 0.00001 0.00000 0.00001 -0.00079 D115 0.00002 0.00000 -0.00002 0.00004 0.00002 0.00004 D116 3.14073 0.00000 0.00000 0.00001 0.00001 3.14074 D117 -0.00021 -0.00000 0.00001 -0.00002 -0.00001 -0.00022 D118 -3.14086 -0.00000 0.00001 -0.00002 -0.00001 -3.14087 D119 -3.14091 0.00000 -0.00001 0.00001 0.00000 -3.14091 D120 0.00163 0.00000 -0.00001 0.00001 -0.00000 0.00162 D121 3.13846 0.00000 -0.00001 0.00003 0.00002 3.13848 D122 0.00005 -0.00000 0.00002 -0.00005 -0.00003 0.00002 D123 -0.00405 0.00000 -0.00001 0.00003 0.00002 -0.00403 D124 3.14072 -0.00000 0.00002 -0.00004 -0.00002 3.14069 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001744 0.000006 NO RMS Displacement 0.000340 0.000004 NO Predicted change in Energy=-1.179250D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961717 7.972858 6.685588 2 9 0 -2.018495 10.802619 2.800245 3 9 0 2.366665 9.395420 -0.054794 4 8 0 1.083451 8.432602 4.455568 5 7 0 1.115235 11.190505 5.099068 6 7 0 2.097016 10.918180 5.981994 7 7 0 2.729733 12.575995 4.579256 8 7 0 -0.484617 7.382035 6.488990 9 7 0 3.758346 4.215708 11.982239 10 6 0 3.039067 11.773752 5.629263 11 6 0 1.510855 12.175546 4.271360 12 6 0 -0.112744 10.433300 5.106678 13 6 0 -0.056985 9.194269 4.172765 14 6 0 -1.348964 8.334968 4.371573 15 6 0 -1.351992 7.108811 3.451717 16 6 0 -1.469070 7.889683 5.802046 17 6 0 -2.181859 7.279774 8.045479 18 6 0 -0.861491 7.036490 7.767873 19 6 0 2.977700 4.698186 11.269436 20 6 0 0.125586 6.445457 8.681302 21 6 0 -0.111545 6.374934 10.061120 22 6 0 0.817696 5.801300 10.912332 23 6 0 2.015220 5.290035 10.393850 24 6 0 2.267487 5.363868 9.018246 25 6 0 1.328992 5.936821 8.174982 26 6 0 0.056546 9.651410 2.723895 27 6 0 1.174015 9.306850 1.963492 28 6 0 1.281546 9.742433 0.651836 29 6 0 0.308428 10.522437 0.047180 30 6 0 -0.810998 10.873875 0.793829 31 6 0 -0.916136 10.437313 2.103805 32 1 0 3.982859 11.824100 6.155167 33 1 0 0.885737 12.564930 3.479710 34 1 0 0.931647 8.013627 5.323148 35 1 0 -2.212413 8.963093 4.133854 36 1 0 -2.731908 7.071645 8.951871 37 1 0 -1.023354 6.788525 10.479849 38 1 0 0.628222 5.753343 11.979273 39 1 0 3.195540 4.969686 8.618176 40 1 0 1.519345 5.988952 7.108853 41 1 0 1.954730 8.701715 2.407180 42 1 0 0.428276 10.844701 -0.980987 43 1 0 -1.604735 11.481690 0.373557 44 1 0 -0.937465 11.088855 4.820714 45 1 0 -0.265814 10.108252 6.137496 46 1 0 -0.463247 6.500560 3.634146 47 1 0 -2.239352 6.496719 3.632969 48 1 0 -1.354400 7.415183 2.402775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898275 0.000000 3 F 8.709081 5.418588 0.000000 4 O 4.641954 4.240182 4.787173 0.000000 5 N 5.430638 3.905804 5.599170 2.832160 0.000000 6 N 5.895824 5.203299 6.231719 3.087942 1.348189 7 N 7.616962 5.371724 5.632255 4.460185 2.190067 8 N 2.554162 5.259279 7.416512 2.774407 4.358423 9 N 9.345048 12.691269 13.177874 9.032610 10.149476 10 C 7.181366 5.875830 6.198152 4.045402 2.079042 11 C 6.595072 4.062686 5.213168 3.771768 1.346077 12 C 4.082080 3.014617 5.819403 2.420252 1.442688 13 C 4.030334 2.884116 4.877171 1.400253 2.493410 14 C 2.843723 3.001107 5.875644 2.435823 3.841304 15 C 3.714258 3.809576 5.599341 2.948139 5.045909 16 C 1.736537 4.218753 7.161193 2.936516 4.250674 17 C 1.714015 6.320570 9.527826 4.987858 5.903048 18 C 2.541470 6.340324 8.785196 4.086966 5.318440 19 C 8.186074 11.573818 12.274998 7.997677 9.148356 20 C 3.980863 7.626846 9.489158 4.766874 6.027212 21 C 4.697984 8.715570 10.844196 6.089682 7.022583 22 C 6.071654 9.942993 11.644521 6.977404 7.932597 23 C 6.761556 10.213828 11.231735 6.782854 7.978736 24 C 6.292272 9.306620 9.928912 5.624686 7.115991 25 C 4.977342 7.985579 8.987096 4.485895 6.091645 26 C 5.255707 2.374217 3.622609 2.353449 3.021768 27 C 6.417320 3.623480 2.346005 2.642528 3.658339 28 C 7.585699 4.077981 1.340607 4.027813 4.680005 29 C 7.827047 3.615584 2.348810 4.939834 5.159344 30 C 6.910450 2.342826 3.606041 4.791356 4.727125 31 C 5.590230 1.354132 4.064711 3.680761 3.696670 32 H 7.958677 6.950911 6.861063 4.774669 3.120906 33 H 6.794680 3.464387 4.973094 4.250591 2.136360 34 H 4.125068 4.779839 5.735058 0.975335 3.190058 35 H 2.837846 2.280345 6.220903 3.353750 4.119010 36 H 2.449702 7.229912 10.607328 6.051934 6.827123 37 H 4.422252 8.722361 11.369558 6.590415 7.273499 38 H 6.770304 10.805316 12.692742 7.999487 8.782774 39 H 7.117988 9.749749 9.772133 5.812058 7.443815 40 H 4.918836 7.365582 7.977457 3.633366 5.590947 41 H 6.558007 4.511631 2.590798 2.242196 3.760995 42 H 8.860920 4.504018 2.591448 5.983612 6.128504 43 H 7.348132 2.553655 4.506443 5.760738 5.460173 44 H 4.157498 2.309296 6.128260 3.357546 2.073979 45 H 3.482557 3.832920 6.766279 2.730787 2.038847 46 H 4.209668 4.649936 5.476943 2.607642 5.160735 47 H 3.466883 4.391240 6.573999 3.932599 5.952674 48 H 4.608357 3.474728 4.879274 3.345477 5.255678 6 7 8 9 10 6 N 0.000000 7 N 2.261937 0.000000 8 N 4.407516 6.399715 0.000000 9 N 9.148010 11.214125 7.629165 0.000000 10 C 1.320562 1.357128 5.695846 9.899581 0.000000 11 C 2.202459 1.319403 5.646019 11.307869 2.083452 12 C 2.425763 3.598471 3.370355 10.045752 3.464653 13 C 3.299228 4.400808 2.971861 10.016522 4.284934 14 C 4.597958 5.887717 2.477626 10.048640 5.715054 15 C 5.727937 6.915341 3.170492 10.356419 6.766446 16 C 4.682002 6.409890 1.303359 8.889249 5.953079 17 C 5.983706 8.011766 2.305156 7.757101 7.300138 18 C 5.197080 7.331458 1.377308 6.860072 6.498435 19 C 8.211027 10.338272 6.484084 1.162016 9.048699 20 C 5.583731 7.822523 2.460846 5.391188 6.796621 21 C 6.492927 8.750821 3.730087 4.830011 7.662569 22 C 7.219927 9.468908 4.874494 3.508023 8.277408 23 C 7.151725 9.349077 5.086608 2.591457 8.110989 24 C 6.332318 8.481337 4.247848 3.510867 7.291581 25 C 5.496635 7.679190 2.867123 4.833135 6.593543 26 C 4.047646 4.375100 4.429319 11.356370 4.673429 27 C 4.426813 4.466519 5.190000 11.531426 4.796030 28 C 5.518873 5.054795 6.539356 12.847462 5.655963 29 C 6.211094 5.533492 7.210268 13.932782 6.338914 30 C 5.947737 5.455589 6.688373 13.798211 6.246135 31 C 4.934640 4.898386 5.361975 12.575476 5.464298 32 H 2.099305 2.149224 6.308861 9.586074 1.081597 33 H 3.231162 2.146962 6.147848 12.257830 3.143783 34 H 3.198217 4.960009 1.940077 8.170551 4.321280 35 H 5.080272 6.138098 3.321398 10.944623 6.141180 36 H 6.850876 8.902087 3.348498 7.711219 8.151913 37 H 6.857219 9.077305 4.070559 5.633934 8.055057 38 H 8.049860 10.282275 5.833889 3.487406 9.076350 39 H 6.598544 8.624720 4.888397 3.493158 7.433263 40 H 5.089283 7.159123 2.518089 5.648665 6.161384 41 H 4.208593 4.508724 4.934890 10.726558 4.582031 42 H 7.160531 6.261820 8.283960 14.935801 7.167620 43 H 6.743522 6.137836 7.447171 14.707775 7.019448 44 H 3.253579 3.964622 4.090077 10.980812 4.115294 45 H 2.502624 4.182244 2.757478 9.223718 3.735562 46 H 5.619849 6.928150 2.987907 9.629800 6.637262 47 H 6.623543 7.908531 3.466949 10.530228 7.726188 48 H 6.082275 6.931897 4.177891 11.320024 6.979248 11 12 13 14 15 11 C 0.000000 12 C 2.523737 0.000000 13 C 3.369845 1.552579 0.000000 14 C 4.789430 2.543937 1.564331 0.000000 15 C 5.877033 3.914954 2.558533 1.532843 0.000000 16 C 5.439814 2.965324 2.520017 1.502983 2.479418 17 C 7.200604 4.781477 4.814385 3.912127 4.671248 18 C 6.653083 4.379600 4.269431 3.668586 4.344539 19 C 10.345802 8.967829 8.932347 8.917775 9.256029 20 C 7.362098 5.360750 5.283580 4.931361 5.474654 21 C 8.354676 6.404439 6.528733 6.143605 6.764724 22 C 9.231142 7.485102 7.595990 7.341349 7.878953 23 C 9.227650 7.676952 7.631446 7.540369 7.927122 24 C 8.336928 6.831178 6.599532 6.595280 6.865253 25 C 7.361592 5.631290 5.343187 5.233401 5.556120 26 C 3.298625 2.513497 1.523513 2.534427 2.996417 27 C 3.697179 3.578303 2.531584 3.620612 3.664274 28 C 4.367330 4.718788 3.806453 4.768332 4.659488 29 C 4.692792 5.077780 4.349484 5.121753 5.099090 30 C 4.379334 4.391165 3.847963 4.419922 4.640340 31 C 3.689178 3.108488 2.562009 3.122493 3.617425 32 H 3.127786 4.450574 5.212127 6.616917 7.615985 33 H 1.081250 2.861439 3.567969 4.866404 5.897241 34 H 4.331663 2.644320 1.922158 2.491976 3.088034 35 H 4.919500 2.741625 2.168139 1.093890 2.154994 36 H 8.121455 5.739883 5.873721 4.948500 5.670736 37 H 8.601601 6.556261 6.819148 6.309401 7.043098 38 H 10.071527 8.347670 8.558683 8.273521 8.858767 39 H 8.582389 7.288789 6.941737 7.071866 7.207511 40 H 6.806275 5.140491 4.623795 4.606917 4.782604 41 H 3.967328 3.815772 2.721561 3.861054 3.816126 42 H 5.525421 6.125489 5.433283 6.173107 6.064248 43 H 5.037977 5.072238 4.697000 5.094253 5.353600 44 H 2.734403 1.091647 2.187359 2.820452 4.229271 45 H 3.303440 1.091637 2.176957 2.726946 4.170113 46 H 6.042233 4.213982 2.776909 2.166414 1.092300 47 H 6.835252 4.710727 3.511535 2.171978 1.093122 48 H 5.861941 4.238140 2.825119 2.173063 1.092771 16 17 18 19 20 16 C 0.000000 17 C 2.431676 0.000000 18 C 2.227457 1.370994 0.000000 19 C 7.736392 6.609050 5.698070 0.000000 20 C 3.594278 2.534691 1.469012 4.229178 0.000000 21 C 4.719857 3.027828 2.501811 3.716846 1.401821 22 C 5.975421 4.404777 3.772663 2.451530 2.423107 23 C 6.323219 5.204746 4.268645 1.429442 2.799738 24 C 5.539452 4.941017 3.761862 2.452630 2.423036 25 C 4.156158 3.761167 2.484599 3.718615 1.401163 26 C 3.860855 6.241344 5.755199 10.300187 6.765620 27 C 4.871217 7.236124 6.556573 10.540097 7.376703 28 C 6.125621 8.527944 7.909028 11.876649 8.756634 29 C 6.573385 8.982716 8.551587 12.922305 9.550041 30 C 5.866916 8.208731 7.960236 12.737021 9.093972 31 C 4.524725 6.846576 6.606833 11.493839 7.764250 32 H 6.732597 7.888468 6.999268 8.828633 7.084471 33 H 5.726805 7.628189 7.211435 11.266845 8.067363 34 H 2.451152 4.200423 3.185408 7.108926 3.792901 35 H 2.118404 4.258557 4.329305 9.800165 5.699475 36 H 3.490751 1.080471 2.213943 6.603335 2.937786 37 H 4.826288 2.740368 2.728095 4.582728 2.161603 38 H 6.864453 5.069643 4.647753 2.671567 3.407092 39 H 6.181873 5.880554 4.631868 2.674013 3.406832 40 H 3.775068 4.030186 2.683286 4.593836 2.150246 41 H 4.889470 7.136085 6.280215 9.778256 6.913833 42 H 7.638167 10.049806 9.628527 13.941022 10.620961 43 H 6.510716 8.766275 8.659569 13.628457 9.867943 44 H 3.388262 5.143610 5.011305 9.887122 6.131506 45 H 2.546056 3.913045 3.528269 8.131790 4.476630 46 H 2.764260 4.797985 4.187304 8.566581 5.081687 47 H 2.690461 4.481822 4.391729 9.421676 5.575054 48 H 3.434144 5.704659 5.400985 10.235567 6.523085 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410570 1.401528 0.000000 24 C 2.787407 2.425037 1.400491 0.000000 25 C 2.413423 2.787987 2.410936 1.385691 0.000000 26 C 8.037315 9.080374 9.038042 7.930330 6.718010 27 C 8.707490 9.617566 9.376212 8.155509 7.068502 28 C 10.090361 11.001157 10.736338 9.494247 8.431054 29 C 10.846989 11.857488 11.719418 10.532273 9.387791 30 C 10.325328 11.435373 11.459807 10.367173 9.134303 31 C 8.970460 10.103906 10.188825 9.147939 7.883795 32 H 7.855828 8.301987 8.033184 7.271473 6.766293 33 H 9.089862 10.049636 10.099760 9.189118 8.134733 34 H 5.120737 6.012183 5.856970 4.739139 3.550207 35 H 6.800346 8.070084 8.399511 7.541963 6.166895 36 H 2.929529 4.249337 5.271495 5.283451 4.287458 37 H 1.085258 2.133335 3.389071 3.872411 3.401668 38 H 2.147776 1.084695 2.156846 3.406841 3.872644 39 H 3.872160 3.407180 2.156106 1.084766 2.148435 40 H 3.394800 3.872206 3.394935 2.143881 1.084243 41 H 8.262337 9.057751 8.685051 7.412505 6.426798 42 H 11.924696 12.924341 12.757728 11.550190 10.427385 43 H 11.052487 12.214777 12.322619 11.276192 10.010723 44 H 7.096834 8.255097 8.567643 7.788868 6.552206 45 H 5.418145 6.520958 6.821648 6.101271 4.908727 46 H 6.437816 7.423056 7.300805 6.143085 4.914175 47 H 6.772261 7.925798 8.078798 7.113097 5.803142 48 H 7.827966 8.929455 8.929046 7.816035 6.534870 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408804 1.386268 0.000000 29 C 2.826117 2.428817 1.385992 0.000000 30 C 2.443810 2.786388 2.383079 1.390722 0.000000 31 C 1.395802 2.380413 2.724129 2.395102 1.384803 32 H 5.648907 5.638820 6.474340 7.245915 7.254511 33 H 3.122085 3.605150 4.014975 4.035756 3.598963 34 H 3.194410 3.608109 4.993231 5.875234 5.633167 35 H 2.758612 4.036896 4.993953 5.048475 4.095219 36 H 7.295091 8.312028 9.598516 10.022233 9.203288 37 H 8.337693 9.148701 10.517984 11.160481 10.514474 38 H 10.059015 10.641483 12.027074 12.853847 12.385692 39 H 8.155635 8.196485 9.481829 10.612750 10.589250 40 H 5.897562 6.132082 7.472499 8.478564 8.317001 41 H 2.146004 1.082849 2.148838 3.405135 3.869164 42 H 3.910023 3.404567 2.146899 1.084133 2.164861 43 H 3.410846 3.870307 3.381283 2.164920 1.084475 44 H 2.729644 3.974620 4.910845 4.965854 4.034602 45 H 3.459088 4.487500 5.711445 6.131334 5.425696 46 H 3.320632 3.653351 4.737955 5.444016 5.226301 47 H 4.006200 4.725999 5.640792 5.962841 5.409289 48 H 2.663569 3.188143 3.928115 4.238969 3.853122 31 32 33 34 35 31 C 0.000000 32 H 6.506678 0.000000 33 H 3.109118 4.159214 0.000000 34 H 4.433139 4.951955 4.910675 0.000000 35 H 2.823961 7.117054 4.795797 3.492996 0.000000 36 H 7.843517 8.688813 8.556172 5.241812 5.201994 37 H 9.136917 8.313967 9.274342 5.649289 6.812801 38 H 11.038545 9.056925 10.895256 7.035976 8.939928 39 H 9.446579 7.325932 9.456572 5.024739 8.080990 40 H 7.125306 6.405261 7.537614 2.762868 5.623357 41 H 3.368413 5.282991 4.149397 3.165917 4.518274 42 H 3.389595 8.032371 4.802736 6.928960 6.056013 43 H 2.135100 8.047699 4.126021 6.554323 4.566447 44 H 2.794021 5.150819 2.702065 3.633600 2.572184 45 H 4.099007 4.582102 3.798046 2.546474 3.019142 46 H 4.247950 7.379938 6.214515 2.662297 3.061594 47 H 4.429167 8.570786 6.827361 3.900378 2.516866 48 H 3.068343 7.874346 5.718207 3.756691 2.475651 36 37 38 39 40 36 H 0.000000 37 H 2.309552 0.000000 38 H 4.711004 2.459182 0.000000 39 H 6.297954 4.957123 4.301420 0.000000 40 H 4.758370 4.297470 4.956874 2.475196 0.000000 41 H 8.213080 8.814605 10.103340 7.351471 5.445583 42 H 11.085323 12.243797 13.925885 11.589543 9.498118 43 H 9.711154 11.158000 13.133648 11.550870 9.235489 44 H 6.035268 7.108166 9.064438 8.303414 6.105776 45 H 4.819058 5.518196 7.341042 6.673801 4.593360 46 H 5.809575 6.874612 8.449306 6.369525 4.033113 47 H 5.372511 6.960142 8.856432 7.531413 5.144647 48 H 6.701210 8.108108 9.919769 8.081684 5.695587 41 42 43 44 45 41 H 0.000000 42 H 4.289770 0.000000 43 H 4.953148 2.524614 0.000000 44 H 4.459638 5.965282 4.514064 0.000000 45 H 4.563377 7.190057 6.074705 1.773869 0.000000 46 H 3.492441 6.400456 6.061856 4.762906 4.395587 47 H 4.894373 6.878211 5.989695 4.918675 4.817746 48 H 3.550426 5.137059 4.551580 4.417706 4.731361 46 47 48 46 H 0.000000 47 H 1.776110 0.000000 48 H 1.773968 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311379 0.0724218 0.0655603 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0202879867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000599 0.000036 0.000046 Rot= 1.000000 0.000001 -0.000006 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1351 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 6 cycles NFock= 6 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 -0.000003725 -0.000006838 -0.000000421 2 9 -0.000000767 0.000001125 -0.000001686 3 9 0.000000358 0.000001862 0.000000177 4 8 0.000003608 0.000004553 -0.000010360 5 7 -0.000007049 0.000000770 0.000001339 6 7 -0.000000561 0.000004508 0.000000350 7 7 -0.000000615 0.000000844 0.000005054 8 7 -0.000002013 -0.000001416 -0.000003445 9 7 -0.000000085 0.000001874 -0.000001404 10 6 0.000005886 -0.000000009 0.000000453 11 6 -0.000002449 -0.000004666 -0.000000182 12 6 0.000003110 -0.000001061 -0.000001271 13 6 -0.000002136 0.000004607 -0.000002665 14 6 0.000003860 -0.000003941 -0.000002252 15 6 -0.000001620 -0.000001950 0.000001437 16 6 0.000001228 0.000003388 0.000006508 17 6 0.000001502 0.000006126 -0.000003430 18 6 0.000000712 -0.000006667 0.000001959 19 6 -0.000000938 -0.000003905 0.000003077 20 6 0.000001078 0.000000054 -0.000004048 21 6 -0.000000747 -0.000002153 -0.000003942 22 6 0.000001017 -0.000000985 -0.000001788 23 6 0.000000973 0.000000705 0.000000333 24 6 -0.000002108 0.000000762 0.000000831 25 6 -0.000001852 0.000002445 0.000000591 26 6 0.000001710 -0.000001436 -0.000002863 27 6 0.000000951 0.000000537 0.000000786 28 6 -0.000000535 0.000002535 -0.000000981 29 6 0.000003889 -0.000000962 -0.000000101 30 6 -0.000001339 0.000000962 0.000002111 31 6 -0.000001775 0.000003083 -0.000003374 32 1 -0.000000547 0.000001207 0.000001527 33 1 -0.000001255 0.000000866 0.000000649 34 1 -0.000002309 -0.000006387 0.000013817 35 1 0.000001454 0.000000579 0.000001175 36 1 -0.000001020 0.000000098 -0.000000891 37 1 -0.000000464 -0.000001566 0.000000063 38 1 0.000000030 -0.000001124 -0.000000313 39 1 0.000000283 0.000000603 0.000000604 40 1 0.000000598 -0.000000512 0.000000478 41 1 -0.000000097 0.000001353 0.000000519 42 1 0.000001014 0.000000781 0.000000705 43 1 0.000000373 0.000000228 -0.000000056 44 1 -0.000001347 -0.000000758 0.000000441 45 1 -0.000000556 0.000000038 0.000001871 46 1 0.000002134 0.000000008 -0.000001038 47 1 0.000001124 -0.000000677 -0.000001176 48 1 0.000001017 0.000000516 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013817 RMS 0.000002730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015451 RMS 0.000001760 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= -9.44D-09 DEPred=-1.18D-08 R= 8.01D-01 Trust test= 8.01D-01 RLast= 1.46D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00221 0.00283 0.00339 0.00751 0.00801 Eigenvalues --- 0.00962 0.01121 0.01353 0.01567 0.01614 Eigenvalues --- 0.01802 0.01879 0.02030 0.02065 0.02078 Eigenvalues --- 0.02139 0.02147 0.02179 0.02183 0.02183 Eigenvalues --- 0.02187 0.02212 0.02216 0.02217 0.02236 Eigenvalues --- 0.02243 0.02253 0.02265 0.02268 0.02315 Eigenvalues --- 0.02374 0.02416 0.02510 0.02520 0.03103 Eigenvalues --- 0.04471 0.04539 0.04748 0.05138 0.05458 Eigenvalues --- 0.05522 0.05586 0.05644 0.05984 0.06465 Eigenvalues --- 0.07142 0.08090 0.08339 0.09636 0.12718 Eigenvalues --- 0.14931 0.15691 0.15882 0.15965 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16013 0.16051 0.16135 0.16605 0.17960 Eigenvalues --- 0.18838 0.19665 0.20461 0.21958 0.22050 Eigenvalues --- 0.22313 0.22886 0.23011 0.23360 0.23607 Eigenvalues --- 0.23886 0.24464 0.24676 0.24933 0.24955 Eigenvalues --- 0.24996 0.25062 0.25182 0.25727 0.25890 Eigenvalues --- 0.27485 0.27619 0.29167 0.30104 0.30331 Eigenvalues --- 0.31112 0.32842 0.33677 0.34440 0.34515 Eigenvalues --- 0.34531 0.34636 0.34684 0.34793 0.35326 Eigenvalues --- 0.35419 0.35439 0.35456 0.35483 0.35494 Eigenvalues --- 0.35661 0.35833 0.35877 0.35955 0.36161 Eigenvalues --- 0.38861 0.39343 0.41020 0.41713 0.42439 Eigenvalues --- 0.42988 0.43634 0.45529 0.46164 0.46259 Eigenvalues --- 0.46739 0.46899 0.47103 0.47594 0.47792 Eigenvalues --- 0.47927 0.48131 0.49463 0.50703 0.52173 Eigenvalues --- 0.53637 0.54298 0.55911 0.57001 0.59344 Eigenvalues --- 0.63310 0.64271 1.26485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.47722139D-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: 1.30459 -0.30459 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015309 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 3.28158 0.00000 0.00001 0.00000 0.00001 3.28159 R2 3.23902 -0.00000 0.00000 -0.00001 -0.00001 3.23901 R3 2.55894 0.00000 -0.00000 0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00001 -0.00000 0.00001 2.53339 R5 2.64609 0.00000 0.00001 -0.00000 0.00001 2.64610 R6 1.84312 0.00002 -0.00001 0.00002 0.00001 1.84313 R7 2.54771 0.00000 0.00001 0.00000 0.00001 2.54772 R8 2.54372 -0.00000 -0.00001 -0.00000 -0.00001 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72629 R10 2.49550 0.00000 -0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R12 2.49331 0.00000 0.00001 0.00000 0.00001 2.49332 R13 2.46299 -0.00000 -0.00001 -0.00000 -0.00001 2.46298 R14 2.60273 -0.00000 0.00000 -0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 -0.00001 0.00001 -0.00001 2.93394 R19 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 -0.00001 0.00001 -0.00000 2.95616 R22 2.87902 0.00001 -0.00001 0.00002 0.00001 2.87903 R23 2.89665 -0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 -0.00000 0.00001 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 R29 2.59080 0.00000 0.00000 0.00000 0.00000 2.59080 R30 2.04179 0.00000 -0.00000 0.00000 -0.00000 2.04179 R31 2.77603 -0.00000 0.00000 -0.00001 -0.00000 2.77603 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70126 R33 2.64906 -0.00000 -0.00000 0.00000 -0.00000 2.64905 R34 2.64781 -0.00000 -0.00000 -0.00000 -0.00000 2.64781 R35 2.61651 0.00000 0.00000 -0.00000 0.00000 2.61651 R36 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 -0.00000 -0.00001 2.64850 R38 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64655 -0.00000 -0.00000 0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63768 0.00001 -0.00000 0.00001 0.00001 2.63769 R45 2.61967 0.00000 -0.00000 0.00000 -0.00000 2.61966 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61915 -0.00000 -0.00000 -0.00000 -0.00001 2.61914 R48 2.62808 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61690 -0.00000 0.00000 -0.00000 0.00000 2.61690 R51 2.04936 -0.00000 0.00000 -0.00000 0.00000 2.04936 A1 1.56402 -0.00000 -0.00000 -0.00000 -0.00001 1.56401 A2 1.86142 -0.00000 0.00001 -0.00002 -0.00001 1.86141 A3 1.91398 -0.00000 0.00000 -0.00001 -0.00001 1.91397 A4 2.10641 0.00000 -0.00000 0.00001 0.00001 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26203 A6 1.78615 0.00000 -0.00000 0.00001 0.00001 1.78616 A7 1.78411 0.00000 -0.00000 0.00001 0.00000 1.78412 A8 1.96106 -0.00000 0.00000 -0.00000 0.00000 1.96106 A9 2.01202 -0.00000 0.00000 -0.00001 -0.00001 2.01201 A10 2.12089 0.00000 0.00000 0.00001 0.00001 2.12089 A11 2.15025 0.00000 -0.00000 0.00001 0.00000 2.15025 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00001 -0.00000 0.00000 2.14579 A14 2.20887 -0.00000 -0.00001 0.00000 -0.00001 2.20887 A15 1.96613 0.00000 -0.00000 0.00001 0.00001 1.96614 A16 1.90337 0.00000 -0.00002 0.00002 -0.00000 1.90337 A17 1.85523 -0.00000 -0.00000 -0.00001 -0.00001 1.85522 A18 1.92709 -0.00000 0.00000 -0.00001 -0.00000 1.92709 A19 1.91285 0.00000 0.00001 -0.00000 0.00001 1.91285 A20 1.89678 -0.00000 0.00001 -0.00001 -0.00000 1.89678 A21 1.91969 -0.00000 0.00000 -0.00002 -0.00001 1.91968 A22 1.92644 -0.00000 -0.00001 -0.00003 -0.00003 1.92640 A23 1.86983 0.00000 -0.00001 0.00001 -0.00000 1.86982 A24 1.90950 -0.00000 0.00000 -0.00000 0.00000 1.90950 A25 1.91269 0.00000 0.00001 0.00002 0.00003 1.91272 A26 1.92541 0.00000 0.00000 0.00002 0.00002 1.92543 A27 1.94418 0.00000 0.00001 0.00000 0.00001 1.94419 A28 1.92805 0.00000 -0.00000 0.00000 -0.00000 1.92805 A29 1.88481 -0.00000 0.00000 -0.00001 -0.00000 1.88481 A30 1.91134 -0.00000 -0.00000 -0.00000 -0.00000 1.91133 A31 1.90430 0.00000 -0.00001 0.00001 0.00000 1.90431 A32 1.89007 -0.00000 0.00000 -0.00001 -0.00001 1.89006 A33 1.92155 0.00000 0.00001 -0.00000 0.00001 1.92156 A34 1.92839 0.00000 -0.00001 0.00001 -0.00000 1.92838 A35 1.93025 -0.00000 0.00000 -0.00001 -0.00001 1.93024 A36 1.89757 -0.00000 -0.00000 0.00001 0.00000 1.89757 A37 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 -0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13975 0.00000 -0.00002 0.00001 -0.00001 2.13974 A41 2.16116 -0.00000 0.00002 -0.00001 0.00000 2.16116 A42 1.92761 0.00000 0.00000 0.00001 0.00001 1.92762 A43 2.10811 -0.00000 -0.00000 -0.00001 -0.00001 2.10810 A44 2.24716 -0.00000 -0.00000 0.00000 0.00000 2.24716 A45 1.98999 -0.00000 -0.00000 -0.00000 -0.00001 1.98998 A46 2.08799 -0.00000 -0.00000 -0.00001 -0.00001 2.08798 A47 2.20509 0.00000 0.00000 0.00001 0.00001 2.20510 A48 2.11603 -0.00000 0.00001 -0.00000 0.00001 2.11603 A49 2.09262 0.00000 -0.00000 0.00001 0.00000 2.09262 A50 2.07454 -0.00000 -0.00000 -0.00000 -0.00001 2.07453 A51 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A52 2.09755 0.00000 0.00000 0.00000 0.00001 2.09756 A53 2.07665 -0.00000 -0.00001 -0.00001 -0.00001 2.07664 A54 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A55 2.10110 0.00000 -0.00000 0.00000 -0.00000 2.10110 A56 2.09095 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A57 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A58 2.09693 0.00000 0.00000 0.00000 0.00000 2.09694 A59 2.09214 -0.00000 -0.00000 -0.00000 -0.00001 2.09213 A60 2.09156 0.00000 0.00000 0.00000 0.00000 2.09156 A61 2.09117 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A62 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A63 2.10817 0.00000 0.00000 0.00000 0.00000 2.10817 A64 2.08134 0.00000 -0.00001 0.00001 -0.00000 2.08134 A65 2.09366 -0.00000 0.00000 -0.00001 -0.00000 2.09365 A66 2.09903 -0.00000 0.00001 -0.00001 -0.00001 2.09903 A67 2.14064 0.00001 -0.00001 0.00002 0.00001 2.14066 A68 2.04337 -0.00000 0.00000 -0.00001 -0.00001 2.04336 A69 2.09477 0.00000 -0.00000 0.00000 0.00000 2.09477 A70 2.08550 -0.00000 0.00001 -0.00001 0.00000 2.08550 A71 2.10291 -0.00000 -0.00001 0.00000 -0.00001 2.10290 A72 2.07166 0.00000 -0.00001 0.00000 -0.00000 2.07165 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00001 -0.00000 0.00001 2.13549 A75 2.06365 0.00000 -0.00001 0.00000 -0.00001 2.06364 A76 2.09834 -0.00000 0.00001 -0.00000 0.00000 2.09834 A77 2.12120 0.00000 -0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 -0.00000 -0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 -0.00000 -0.00000 0.00000 -0.00000 2.08027 A81 2.08370 0.00000 -0.00000 0.00001 0.00001 2.08371 A82 2.05249 -0.00000 0.00000 -0.00001 -0.00001 2.05248 A83 2.14700 -0.00000 -0.00000 0.00000 -0.00000 2.14700 A84 3.14021 0.00000 0.00000 0.00002 0.00002 3.14023 A85 3.14357 -0.00000 0.00005 -0.00013 -0.00008 3.14349 D1 -0.00002 0.00000 -0.00003 0.00008 0.00005 0.00003 D2 3.11790 0.00000 -0.00001 -0.00001 -0.00001 3.11789 D3 0.00713 -0.00000 0.00003 -0.00009 -0.00006 0.00707 D4 -3.11045 -0.00000 0.00000 -0.00005 -0.00004 -3.11049 D5 1.23604 -0.00000 0.00000 -0.00000 0.00000 1.23604 D6 -0.87261 0.00000 0.00000 0.00003 0.00003 -0.87258 D7 -2.96945 -0.00000 0.00001 0.00002 0.00003 -2.96942 D8 0.00363 -0.00000 -0.00000 -0.00000 -0.00000 0.00363 D9 3.10728 -0.00000 -0.00004 -0.00001 -0.00005 3.10723 D10 -0.00516 -0.00000 0.00000 -0.00002 -0.00002 -0.00517 D11 -3.13881 0.00000 0.00001 0.00001 0.00002 -3.13879 D12 -3.10439 0.00000 0.00004 -0.00001 0.00004 -3.10435 D13 0.04514 0.00000 0.00005 0.00002 0.00007 0.04522 D14 -1.58343 -0.00000 0.00002 -0.00000 0.00002 -1.58342 D15 2.55375 -0.00000 0.00003 -0.00001 0.00002 2.55377 D16 0.51174 0.00000 0.00003 -0.00001 0.00003 0.51176 D17 1.51177 -0.00000 -0.00002 -0.00002 -0.00004 1.51173 D18 -0.63423 -0.00000 -0.00001 -0.00003 -0.00004 -0.63427 D19 -2.67624 -0.00000 -0.00001 -0.00002 -0.00003 -2.67627 D20 -0.00108 0.00000 0.00001 0.00002 0.00003 -0.00106 D21 3.13305 -0.00000 -0.00000 -0.00001 -0.00001 3.13304 D22 -0.00187 -0.00000 -0.00000 -0.00003 -0.00004 -0.00191 D23 -3.13587 0.00000 0.00000 -0.00000 0.00000 -3.13586 D24 0.00412 0.00000 0.00000 0.00003 0.00003 0.00415 D25 3.13742 0.00000 -0.00001 0.00000 -0.00001 3.13741 D26 -0.00715 -0.00000 0.00002 -0.00005 -0.00003 -0.00718 D27 -3.12474 0.00000 -0.00000 0.00004 0.00004 -3.12471 D28 0.01297 -0.00000 0.00000 -0.00001 -0.00001 0.01296 D29 3.13918 0.00000 -0.00001 0.00002 0.00001 3.13919 D30 0.90113 0.00000 0.00006 -0.00009 -0.00003 0.90110 D31 3.01993 -0.00000 0.00006 -0.00014 -0.00008 3.01985 D32 -1.15014 0.00000 0.00007 -0.00010 -0.00003 -1.15017 D33 3.03381 0.00000 0.00004 -0.00006 -0.00003 3.03379 D34 -1.13058 -0.00000 0.00004 -0.00011 -0.00008 -1.13065 D35 0.98255 0.00000 0.00004 -0.00008 -0.00003 0.98251 D36 -1.16049 0.00000 0.00006 -0.00008 -0.00003 -1.16051 D37 0.95831 -0.00000 0.00005 -0.00013 -0.00008 0.95824 D38 3.07143 0.00000 0.00006 -0.00009 -0.00003 3.07140 D39 -1.04335 -0.00000 0.00002 -0.00000 0.00002 -1.04333 D40 1.08501 -0.00000 0.00002 0.00000 0.00002 1.08503 D41 -3.13415 -0.00000 0.00002 -0.00001 0.00001 -3.13414 D42 3.12511 0.00000 0.00002 0.00004 0.00006 3.12517 D43 -1.02971 0.00000 0.00002 0.00004 0.00006 -1.02965 D44 1.03431 0.00000 0.00002 0.00003 0.00005 1.03436 D45 1.01973 0.00000 0.00001 -0.00000 0.00001 1.01974 D46 -3.13510 -0.00000 0.00001 0.00000 0.00001 -3.13509 D47 -1.07107 -0.00000 0.00001 -0.00001 -0.00000 -1.07108 D48 -0.01879 -0.00000 0.00000 -0.00002 -0.00001 -0.01880 D49 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D50 2.06343 -0.00000 0.00000 -0.00002 -0.00001 2.06341 D51 -1.05969 0.00000 0.00000 -0.00001 -0.00000 -1.05969 D52 -2.11628 0.00000 0.00002 0.00001 0.00002 -2.11626 D53 1.04379 0.00000 0.00002 0.00002 0.00003 1.04382 D54 1.00302 -0.00000 0.00006 -0.00005 0.00001 1.00303 D55 3.09926 0.00000 0.00006 -0.00004 0.00002 3.09928 D56 -1.09078 0.00000 0.00006 -0.00004 0.00002 -1.09077 D57 -1.13498 -0.00000 0.00007 -0.00006 0.00001 -1.13497 D58 0.96126 -0.00000 0.00006 -0.00004 0.00002 0.96127 D59 3.05440 -0.00000 0.00006 -0.00004 0.00001 3.05441 D60 3.08224 -0.00000 0.00007 -0.00005 0.00002 3.08226 D61 -1.10470 0.00000 0.00006 -0.00004 0.00003 -1.10468 D62 0.98844 0.00000 0.00006 -0.00004 0.00002 0.98846 D63 2.35934 0.00000 -0.00009 0.00004 -0.00004 2.35930 D64 -0.80837 -0.00000 -0.00006 -0.00005 -0.00012 -0.80848 D65 -1.77625 0.00000 -0.00009 0.00005 -0.00004 -1.77629 D66 1.33923 -0.00000 -0.00006 -0.00005 -0.00011 1.33912 D67 0.29854 0.00000 -0.00009 0.00006 -0.00004 0.29850 D68 -2.86917 -0.00000 -0.00007 -0.00004 -0.00011 -2.86928 D69 -0.01273 0.00000 -0.00002 0.00008 0.00005 -0.01267 D70 -3.13771 0.00000 -0.00001 0.00004 0.00002 -3.13769 D71 3.10241 0.00000 0.00001 0.00003 0.00004 3.10245 D72 -0.02258 -0.00000 0.00001 -0.00001 0.00001 -0.02257 D73 2.87255 0.00000 0.00014 0.00014 0.00028 2.87284 D74 -0.27149 0.00000 0.00014 0.00014 0.00029 -0.27121 D75 -0.28649 0.00000 0.00013 0.00018 0.00032 -0.28617 D76 2.85265 0.00000 0.00013 0.00018 0.00032 2.85297 D77 3.12773 0.00000 0.00001 0.00001 0.00002 3.12774 D78 -0.03383 0.00000 0.00002 0.00001 0.00003 -0.03380 D79 -0.01143 0.00000 0.00001 0.00001 0.00002 -0.01142 D80 3.11020 0.00000 0.00002 0.00001 0.00003 3.11022 D81 -3.13082 -0.00000 -0.00001 -0.00001 -0.00001 -3.13084 D82 0.00340 -0.00000 -0.00000 -0.00001 -0.00001 0.00338 D83 0.00837 -0.00000 -0.00001 -0.00001 -0.00001 0.00836 D84 -3.14059 -0.00000 -0.00000 -0.00001 -0.00001 -3.14061 D85 0.00628 -0.00000 -0.00000 -0.00000 -0.00001 0.00627 D86 3.13820 -0.00000 -0.00000 -0.00000 -0.00000 3.13820 D87 -3.11559 -0.00000 -0.00001 -0.00001 -0.00002 -3.11561 D88 0.01634 -0.00000 -0.00001 -0.00000 -0.00001 0.01633 D89 3.14055 0.00000 -0.00000 0.00001 0.00000 3.14055 D90 0.00207 0.00000 -0.00000 0.00000 -0.00000 0.00206 D91 0.00857 0.00000 -0.00001 0.00000 -0.00000 0.00857 D92 -3.12992 0.00000 -0.00001 -0.00000 -0.00001 -3.12992 D93 3.13963 -0.00000 0.00001 -0.00001 -0.00000 3.13963 D94 0.00095 -0.00000 0.00001 -0.00001 -0.00000 0.00095 D95 -0.00508 -0.00000 0.00001 -0.00000 0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 -0.00000 0.00000 3.13943 D97 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D98 -3.13438 0.00000 -0.00000 0.00001 0.00000 -3.13438 D99 3.13845 0.00000 0.00000 0.00001 0.00001 3.13845 D100 0.00428 0.00000 -0.00000 0.00001 0.00001 0.00428 D101 -3.12464 0.00000 -0.00001 0.00002 0.00001 -3.12463 D102 0.01293 0.00000 -0.00001 0.00001 0.00001 0.01293 D103 -0.00052 -0.00000 -0.00001 0.00001 -0.00000 -0.00053 D104 3.13705 -0.00000 -0.00001 -0.00000 -0.00001 3.13704 D105 -0.01438 -0.00000 -0.00000 -0.00000 -0.00000 -0.01439 D106 3.12402 -0.00000 0.00001 -0.00002 -0.00001 3.12402 D107 -3.13805 0.00000 -0.00000 0.00001 0.00001 -3.13804 D108 0.00036 0.00000 0.00001 -0.00001 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 -0.00000 0.00000 -0.00000 0.00034 D111 0.00435 0.00000 -0.00000 0.00000 0.00000 0.00435 D112 -3.13719 0.00000 -0.00000 0.00001 0.00000 -3.13719 D113 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00001 -0.00000 0.00000 0.00005 D116 3.14074 -0.00000 0.00000 -0.00000 0.00000 3.14075 D117 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13848 -0.00000 0.00001 -0.00001 -0.00001 3.13847 D122 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 D123 -0.00403 -0.00000 0.00001 -0.00001 -0.00001 -0.00404 D124 3.14069 0.00000 -0.00001 0.00001 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000936 0.000006 NO RMS Displacement 0.000153 0.000004 NO Predicted change in Energy=-2.740598D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961701 7.973001 6.685649 2 9 0 -2.018525 10.802661 2.800142 3 9 0 2.366657 9.395350 -0.054809 4 8 0 1.083415 8.432637 4.455556 5 7 0 1.115235 11.190514 5.099085 6 7 0 2.097002 10.918151 5.982023 7 7 0 2.729807 12.575926 4.579287 8 7 0 -0.484629 7.382054 6.489011 9 7 0 3.758412 4.215704 11.982175 10 6 0 3.039106 11.773663 5.629288 11 6 0 1.510914 12.175521 4.271373 12 6 0 -0.112763 10.433336 5.106655 13 6 0 -0.057021 9.194309 4.172740 14 6 0 -1.348976 8.334983 4.371595 15 6 0 -1.351990 7.108782 3.451799 16 6 0 -1.469059 7.889759 5.802090 17 6 0 -2.181835 7.279941 8.045544 18 6 0 -0.861493 7.036547 7.767909 19 6 0 2.977715 4.698134 11.269396 20 6 0 0.125578 6.445474 8.681317 21 6 0 -0.111657 6.374671 10.061101 22 6 0 0.817592 5.801018 10.912293 23 6 0 2.015228 5.290005 10.393829 24 6 0 2.267594 5.364108 9.018259 25 6 0 1.329093 5.937079 8.175015 26 6 0 0.056509 9.651414 2.723853 27 6 0 1.173983 9.306830 1.963467 28 6 0 1.281528 9.742384 0.651803 29 6 0 0.308426 10.522378 0.047114 30 6 0 -0.811006 10.873842 0.793745 31 6 0 -0.916163 10.437314 2.103731 32 1 0 3.982895 11.823976 6.155203 33 1 0 0.885821 12.564945 3.479722 34 1 0 0.931591 8.013667 5.323141 35 1 0 -2.212441 8.963078 4.133865 36 1 0 -2.731872 7.071893 8.951961 37 1 0 -1.023560 6.788047 10.479835 38 1 0 0.628032 5.752848 11.979209 39 1 0 3.195733 4.970120 8.618199 40 1 0 1.519527 5.989414 7.108911 41 1 0 1.954695 8.701706 2.407171 42 1 0 0.428287 10.844616 -0.981059 43 1 0 -1.604733 11.481654 0.373450 44 1 0 -0.937461 11.088913 4.820675 45 1 0 -0.265863 10.108296 6.137473 46 1 0 -0.463240 6.500544 3.634250 47 1 0 -2.239347 6.496693 3.633078 48 1 0 -1.354400 7.415111 2.402846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898338 0.000000 3 F 8.709089 5.418588 0.000000 4 O 4.641933 4.240217 4.787161 0.000000 5 N 5.430559 3.905895 5.599223 2.832143 0.000000 6 N 5.895716 5.203390 6.231771 3.087919 1.348195 7 N 7.616885 5.371824 5.632299 4.460130 2.190068 8 N 2.554167 5.259386 7.416520 2.774424 4.358420 9 N 9.345073 12.691364 13.177810 9.032615 10.149448 10 C 7.181268 5.875930 6.198187 4.045347 2.079053 11 C 6.595012 4.062783 5.213204 3.771719 1.346071 12 C 4.082023 3.014686 5.819420 2.420241 1.442690 13 C 4.030319 2.884150 4.877171 1.400258 2.493418 14 C 2.843722 3.001199 5.875658 2.435797 3.841306 15 C 3.714273 3.809681 5.599377 2.948104 5.045918 16 C 1.736543 4.218839 7.161200 2.936494 4.250621 17 C 1.714012 6.320638 9.527825 4.987844 5.902954 18 C 2.541477 6.340429 8.785204 4.086981 5.318413 19 C 8.186095 11.573933 12.274968 7.997706 9.148364 20 C 3.980869 7.626957 9.489157 4.766899 6.027206 21 C 4.697988 8.715777 10.844269 6.089791 7.022764 22 C 6.071662 9.943187 11.644575 6.977502 7.932757 23 C 6.761575 10.213943 11.231714 6.782883 7.978741 24 C 6.292290 9.306645 9.928810 5.624625 7.115818 25 C 4.977359 7.985592 8.987000 4.485816 6.091442 26 C 5.255710 2.374227 3.622611 2.353454 3.021830 27 C 6.417319 3.623484 2.346006 2.642522 3.658390 28 C 7.585710 4.077977 1.340611 4.027806 4.680070 29 C 7.827081 3.615581 2.348808 4.939837 5.159434 30 C 6.910492 2.342819 3.606040 4.791364 4.727223 31 C 5.590262 1.354131 4.064712 3.680777 3.696760 32 H 7.958567 6.951012 6.861101 4.774617 3.120919 33 H 6.794655 3.464492 4.973139 4.250561 2.136358 34 H 4.125022 4.779874 5.735050 0.975341 3.190029 35 H 2.837824 2.280457 6.220931 3.353732 4.119047 36 H 2.449692 7.229964 10.607326 6.051918 6.827000 37 H 4.422257 8.722658 11.369711 6.590597 7.273832 38 H 6.770306 10.805561 12.692841 7.999625 8.783034 39 H 7.118008 9.749708 9.771954 5.811928 7.443517 40 H 4.918859 7.365504 7.977274 3.633157 5.590555 41 H 6.557997 4.511642 2.590791 2.242188 3.761019 42 H 8.860959 4.504013 2.591446 5.983612 6.128596 43 H 7.348188 2.553643 4.506441 5.760749 5.460276 44 H 4.157473 2.309371 6.128270 3.357537 2.073980 45 H 3.482459 3.832981 6.766299 2.730793 2.038842 46 H 4.209688 4.650038 5.476985 2.607616 5.160731 47 H 3.466911 4.391344 6.574039 3.932568 5.952676 48 H 4.608368 3.474824 4.879311 3.345433 5.255709 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407474 6.399683 0.000000 9 N 9.147945 11.214012 7.629155 0.000000 10 C 1.320562 1.357127 5.695793 9.899460 0.000000 11 C 2.202454 1.319407 5.646010 11.307802 2.083458 12 C 2.425773 3.598474 3.370387 10.045780 3.464665 13 C 3.299235 4.400798 2.971907 10.016552 4.284928 14 C 4.597933 5.887716 2.477624 10.048621 5.715031 15 C 5.727903 6.915342 3.170434 10.356322 6.766410 16 C 4.681915 6.409828 1.303353 8.889240 5.952994 17 C 5.983572 8.011655 2.305153 7.757135 7.300004 18 C 5.197011 7.331402 1.377309 6.860081 6.498357 19 C 8.211003 10.338211 6.484082 1.162016 9.048629 20 C 5.583685 7.822474 2.460841 5.391198 6.796553 21 C 6.493093 8.750986 3.730114 4.830020 7.662727 22 C 7.220076 9.469049 4.874512 3.508032 8.277545 23 C 7.151695 9.349019 5.086606 2.591458 8.110919 24 C 6.332079 8.481063 4.247815 3.510864 7.291279 25 C 5.496360 7.678902 2.867080 4.833135 6.593223 26 C 4.047704 4.375149 4.429361 11.356388 4.673477 27 C 4.426862 4.466552 5.190020 11.531407 4.796060 28 C 5.518938 5.054860 6.539378 12.847431 5.656018 29 C 6.211183 5.533601 7.210313 13.932775 6.339007 30 C 5.947832 5.455711 6.688435 13.798237 6.246241 31 C 4.934725 4.898483 5.362044 12.575521 5.464388 32 H 2.099310 2.149225 6.308792 9.585916 1.081598 33 H 3.231161 2.146963 6.147870 12.257785 3.143788 34 H 3.198176 4.959950 1.940069 8.170568 4.321217 35 H 5.080285 6.138150 3.321399 10.944616 6.141208 36 H 6.850713 8.901944 3.348496 7.711277 8.151748 37 H 6.857549 9.077652 4.070622 5.633935 8.055398 38 H 8.050122 10.282543 5.833918 3.487420 9.076618 39 H 6.598159 8.624279 4.888346 3.493148 7.432787 40 H 5.088792 7.158625 2.518008 5.648659 6.160840 41 H 4.208616 4.508710 4.934896 10.726524 4.582020 42 H 7.160623 6.261939 8.284003 14.935784 7.167719 43 H 6.743624 6.137975 7.447244 14.707816 7.019569 44 H 3.253591 3.964635 4.090135 10.980861 4.115316 45 H 2.502631 4.182246 2.757505 9.223772 3.735575 46 H 5.619797 6.928124 2.987838 9.629677 6.637197 47 H 6.623500 7.908532 3.466880 10.530120 7.726146 48 H 6.082267 6.931931 4.177840 11.319920 6.979242 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369833 1.552576 0.000000 14 C 4.789441 2.543937 1.564331 0.000000 15 C 5.877054 3.914957 2.558540 1.532842 0.000000 16 C 5.439770 2.965291 2.520017 1.502984 2.479415 17 C 7.200519 4.781425 4.814380 3.912118 4.671234 18 C 6.653054 4.379617 4.269467 3.668586 4.344491 19 C 10.345779 8.967885 8.932398 8.917767 9.255937 20 C 7.362079 5.360789 5.283626 4.931354 5.474581 21 C 8.354852 6.404631 6.528870 6.143635 6.764629 22 C 9.231294 7.485276 7.596114 7.341370 7.878851 23 C 9.227629 7.677005 7.631498 7.540362 7.927035 24 C 8.336716 6.831091 6.599495 6.595237 6.865183 25 C 7.361361 5.631172 5.343132 5.233354 5.556065 26 C 3.298671 2.513524 1.523518 2.534449 2.996456 27 C 3.697207 3.578318 2.531584 3.620620 3.664299 28 C 4.367386 4.718810 3.806454 4.768352 4.659534 29 C 4.692891 5.077823 4.349495 5.121798 5.099167 30 C 4.379450 4.391217 3.847978 4.419981 4.640431 31 C 3.689274 3.108540 2.562027 3.122552 3.617507 32 H 3.127793 4.450589 5.212123 6.616885 7.615933 33 H 1.081251 2.861440 3.567970 4.866450 5.897312 34 H 4.331612 2.644303 1.922158 2.491920 3.087957 35 H 4.919560 2.741646 2.168137 1.093888 2.154995 36 H 8.121340 5.739809 5.873708 4.948490 5.670734 37 H 8.601944 6.556580 6.819366 6.309477 7.043012 38 H 10.071790 8.347918 8.558850 8.273558 8.858654 39 H 8.582035 7.288608 6.941635 7.071798 7.207451 40 H 6.805852 5.140218 4.623631 4.606832 4.782579 41 H 3.967314 3.815775 2.721560 3.861047 3.816126 42 H 5.525526 6.125533 5.433294 6.173154 6.064328 43 H 5.038106 5.072295 4.697016 5.094322 5.353702 44 H 2.734408 1.091647 2.187354 2.820487 4.229314 45 H 3.303435 1.091639 2.176962 2.726920 4.170084 46 H 6.042232 4.213983 2.776932 2.166419 1.092300 47 H 6.835274 4.710727 3.511540 2.171976 1.093123 48 H 5.861990 4.238152 2.825114 2.173056 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.227454 1.370995 0.000000 19 C 7.736388 6.609077 5.698079 0.000000 20 C 3.594270 2.534699 1.469010 4.229188 0.000000 21 C 4.719873 3.027808 2.501812 3.716849 1.401819 22 C 5.975431 4.404773 3.772666 2.451532 2.423109 23 C 6.323215 5.204770 4.268652 1.429443 2.799747 24 C 5.539425 4.941054 3.761863 2.452633 2.423038 25 C 4.156126 3.761204 2.484598 3.718620 1.401162 26 C 3.860872 6.241351 5.755237 10.300229 6.765663 27 C 4.871221 7.236122 6.556591 10.540106 7.376722 28 C 6.125635 8.527949 7.909049 11.876649 8.756651 29 C 6.573423 8.982744 8.551632 12.922327 9.550081 30 C 5.866968 8.208769 7.960298 12.737073 9.094033 31 C 4.524775 6.846610 6.606899 11.493906 7.764319 32 H 6.732500 7.888316 6.999170 8.828532 7.084379 33 H 5.726799 7.628140 7.211438 11.266843 8.067372 34 H 2.451096 4.200388 3.185405 7.108961 3.792919 35 H 2.118397 4.258535 4.329302 9.800167 5.699472 36 H 3.490743 1.080471 2.213945 6.603379 2.937801 37 H 4.826338 2.740317 2.728106 4.582722 2.161606 38 H 6.864472 5.069624 4.647754 2.671566 3.407093 39 H 6.181832 5.880599 4.631867 2.674014 3.406832 40 H 3.775016 4.030239 2.683286 4.593838 2.150243 41 H 4.889461 7.136074 6.280221 9.778251 6.913838 42 H 7.638208 10.049836 9.628570 13.941035 10.620998 43 H 6.510780 8.766326 8.659642 13.628522 9.868016 44 H 3.388268 5.143590 5.011350 9.887197 6.131569 45 H 2.545991 3.912963 3.528277 8.131869 4.476677 46 H 2.764258 4.797973 4.187247 8.566463 5.081596 47 H 2.690463 4.481813 4.391668 9.421565 5.574962 48 H 3.434138 5.704644 5.400942 10.235472 6.523016 21 22 23 24 25 21 C 0.000000 22 C 1.384597 0.000000 23 C 2.410570 1.401525 0.000000 24 C 2.787399 2.425028 1.400490 0.000000 25 C 2.413414 2.787981 2.410938 1.385691 0.000000 26 C 8.037446 9.080492 9.038086 7.930286 6.717955 27 C 8.707589 9.617651 9.376225 8.155436 7.068423 28 C 10.090458 11.001239 10.736344 9.494167 8.430974 29 C 10.847114 11.857597 11.719446 10.532214 9.387732 30 C 10.325479 11.435510 11.459863 10.367139 9.134265 31 C 8.970620 10.104053 10.188894 9.147918 7.883766 32 H 7.855973 8.302112 8.033084 7.271124 6.765934 33 H 9.090050 10.049799 10.099762 9.188947 8.134548 34 H 5.120834 6.012273 5.857003 4.739089 3.550128 35 H 6.800388 8.070118 8.399512 7.541923 6.166849 36 H 2.929477 4.249319 5.271534 5.283520 4.287527 37 H 1.085258 2.133327 3.389065 3.872402 3.401664 38 H 2.147776 1.084695 2.156842 3.406832 3.872637 39 H 3.872151 3.407171 2.156103 1.084766 2.148434 40 H 3.394792 3.872198 3.394934 2.143880 1.084242 41 H 8.262418 9.057819 8.685049 7.412419 6.426707 42 H 11.924816 12.924444 12.757749 11.550125 10.427323 43 H 11.052653 12.214929 12.322688 11.276170 10.010697 44 H 7.097049 8.255292 8.567716 7.788805 6.552118 45 H 5.418357 6.521152 6.821721 6.101201 4.908616 46 H 6.437691 7.422922 7.300693 6.143003 4.914111 47 H 6.772107 7.925642 8.078692 7.113047 5.803113 48 H 7.827886 8.929363 8.928958 7.815954 6.534803 26 27 28 29 30 26 C 0.000000 27 C 1.394874 0.000000 28 C 2.408804 1.386267 0.000000 29 C 2.826124 2.428818 1.385989 0.000000 30 C 2.443815 2.786387 2.383074 1.390723 0.000000 31 C 1.395808 2.380414 2.724126 2.395105 1.384803 32 H 5.648956 5.638853 6.474398 7.246008 7.254617 33 H 3.122141 3.605187 4.015042 4.035872 3.599100 34 H 3.194414 3.608106 4.993227 5.875238 5.633176 35 H 2.758636 4.036912 4.993985 5.048537 4.095295 36 H 7.295090 8.312022 9.598517 10.022254 9.203317 37 H 8.337906 9.148879 10.518163 11.160694 10.514716 38 H 10.059178 10.641613 12.027202 12.854006 12.385880 39 H 8.155523 8.196340 9.481675 10.612616 10.589144 40 H 5.897406 6.131904 7.472327 8.478415 8.316871 41 H 2.146006 1.082848 2.148833 3.405131 3.869162 42 H 3.910029 3.404568 2.146899 1.084132 2.164862 43 H 3.410850 3.870306 3.381278 2.164921 1.084475 44 H 2.729660 3.974626 4.910860 4.965892 4.034651 45 H 3.459113 4.487519 5.711469 6.131374 5.425741 46 H 3.320684 3.653390 4.738009 5.444095 5.226389 47 H 4.006234 4.726023 5.640839 5.962921 5.409382 48 H 2.663599 3.188162 3.928163 4.239054 3.853220 31 32 33 34 35 31 C 0.000000 32 H 6.506767 0.000000 33 H 3.109230 4.159219 0.000000 34 H 4.433154 4.951892 4.910643 0.000000 35 H 2.824031 7.117073 4.795892 3.492950 0.000000 36 H 7.843540 8.688627 8.556094 5.241779 5.201966 37 H 9.137166 8.314302 9.274690 5.649448 6.812895 38 H 11.038742 9.057193 10.895522 7.036100 8.939983 39 H 9.446491 7.325389 9.456268 5.024632 8.080923 40 H 7.125182 6.404675 7.537255 2.762652 5.623270 41 H 3.368417 5.282983 4.149394 3.165915 4.518275 42 H 3.389597 8.032473 4.802857 6.928962 6.056077 43 H 2.135099 8.047822 4.126173 6.554335 4.566536 44 H 2.794069 5.150843 2.702070 3.633588 2.572247 45 H 4.099050 4.582119 3.798044 2.546469 3.019128 46 H 4.248032 7.379854 6.214563 2.662225 3.061600 47 H 4.429245 8.570726 6.827436 3.900304 2.516857 48 H 3.068425 7.874325 5.718308 3.756614 2.475655 36 37 38 39 40 36 H 0.000000 37 H 2.309394 0.000000 38 H 4.710951 2.459169 0.000000 39 H 6.298044 4.957114 4.301411 0.000000 40 H 4.758466 4.297469 4.956867 2.475192 0.000000 41 H 8.213068 8.814760 10.103450 7.351312 5.445389 42 H 11.085348 12.244007 13.926038 11.589401 9.497969 43 H 9.711195 11.158259 13.133853 11.550777 9.235374 44 H 6.035221 7.108513 9.064710 8.303259 6.105548 45 H 4.818952 5.518539 7.341312 6.673643 4.593093 46 H 5.809577 6.874493 8.449157 6.369460 4.033099 47 H 5.372519 6.959965 8.856244 7.531397 5.144694 48 H 6.701205 8.108047 9.919672 8.081603 5.695535 41 42 43 44 45 41 H 0.000000 42 H 4.289765 0.000000 43 H 4.953146 2.524615 0.000000 44 H 4.459633 5.965322 4.514123 0.000000 45 H 4.563390 7.190097 6.074754 1.773869 0.000000 46 H 3.492455 6.400536 6.061954 4.762942 4.395560 47 H 4.894376 6.878297 5.989804 4.918718 4.817708 48 H 3.550416 5.137148 4.551691 4.417755 4.731342 46 47 48 46 H 0.000000 47 H 1.776112 0.000000 48 H 1.773966 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311375 0.0724216 0.0655601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0161784071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000236 -0.000004 0.000037 Rot= 1.000000 0.000001 -0.000003 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2421 2214. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3135 1526. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 5 cycles NFock= 5 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 0.000001138 -0.000002761 -0.000000211 2 9 -0.000000007 -0.000001074 0.000001292 3 9 -0.000001547 0.000002221 0.000001800 4 8 0.000003286 0.000004092 -0.000006567 5 7 -0.000002311 -0.000002692 0.000002813 6 7 -0.000002213 -0.000000507 -0.000000041 7 7 -0.000001622 -0.000001519 -0.000000008 8 7 0.000000218 -0.000000013 -0.000000968 9 7 -0.000001181 -0.000001143 -0.000000591 10 6 -0.000001302 0.000003120 0.000001495 11 6 0.000001147 0.000002545 -0.000000150 12 6 0.000002680 0.000003299 -0.000000780 13 6 0.000002304 -0.000002697 -0.000001135 14 6 0.000002046 -0.000000511 -0.000002209 15 6 -0.000001742 -0.000001062 0.000000527 16 6 -0.000006160 -0.000000429 0.000001174 17 6 0.000000567 0.000000917 -0.000002603 18 6 0.000000699 -0.000003238 0.000001955 19 6 0.000000700 0.000002196 0.000000865 20 6 0.000000685 -0.000000007 -0.000003120 21 6 -0.000000164 -0.000001925 -0.000000366 22 6 -0.000001612 -0.000000016 -0.000001170 23 6 0.000001171 -0.000002287 0.000000187 24 6 -0.000001465 0.000000205 0.000000164 25 6 -0.000000469 0.000001495 0.000000092 26 6 -0.000001026 0.000001598 -0.000001241 27 6 0.000000419 0.000000868 0.000000855 28 6 0.000003618 0.000000956 -0.000003434 29 6 0.000001315 -0.000000119 0.000001214 30 6 -0.000000471 0.000000573 0.000001648 31 6 0.000000375 0.000001826 -0.000002035 32 1 -0.000001227 0.000000636 0.000001281 33 1 -0.000001023 0.000000096 0.000000633 34 1 0.000000371 -0.000004888 0.000009423 35 1 0.000000113 0.000001458 -0.000000179 36 1 -0.000001142 -0.000000422 -0.000001091 37 1 -0.000000405 -0.000001393 -0.000000145 38 1 -0.000000443 -0.000001093 -0.000000240 39 1 0.000000476 0.000000377 0.000000078 40 1 0.000001017 -0.000000521 0.000000327 41 1 -0.000000032 0.000000933 0.000001116 42 1 0.000001195 0.000000888 0.000000276 43 1 0.000000331 0.000000192 0.000000071 44 1 -0.000001696 -0.000000229 0.000000487 45 1 -0.000000924 -0.000000630 0.000000453 46 1 0.000001807 0.000000622 -0.000000502 47 1 0.000001593 -0.000000366 -0.000001178 48 1 0.000000913 0.000000427 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009423 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010482 RMS 0.000001115 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= -3.00D-09 DEPred=-2.74D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00298 0.00339 0.00519 0.00765 Eigenvalues --- 0.00961 0.01127 0.01340 0.01580 0.01621 Eigenvalues --- 0.01802 0.01872 0.02033 0.02068 0.02078 Eigenvalues --- 0.02139 0.02147 0.02182 0.02183 0.02184 Eigenvalues --- 0.02186 0.02212 0.02215 0.02218 0.02236 Eigenvalues --- 0.02243 0.02255 0.02265 0.02269 0.02351 Eigenvalues --- 0.02370 0.02488 0.02519 0.02572 0.03107 Eigenvalues --- 0.04496 0.04660 0.05070 0.05247 0.05506 Eigenvalues --- 0.05592 0.05635 0.06000 0.06130 0.06553 Eigenvalues --- 0.07119 0.08335 0.08434 0.09677 0.12715 Eigenvalues --- 0.15073 0.15742 0.15900 0.15975 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16015 0.16042 0.16247 0.16580 0.18278 Eigenvalues --- 0.19069 0.19806 0.20503 0.22034 0.22279 Eigenvalues --- 0.22401 0.22897 0.23324 0.23423 0.23697 Eigenvalues --- 0.23895 0.24342 0.24703 0.24947 0.24966 Eigenvalues --- 0.25007 0.25047 0.25201 0.25867 0.26861 Eigenvalues --- 0.27701 0.27832 0.29176 0.30277 0.30360 Eigenvalues --- 0.31138 0.32857 0.33618 0.34466 0.34520 Eigenvalues --- 0.34565 0.34651 0.34696 0.34799 0.35326 Eigenvalues --- 0.35419 0.35450 0.35456 0.35483 0.35500 Eigenvalues --- 0.35660 0.35831 0.35879 0.35959 0.36137 Eigenvalues --- 0.38791 0.39807 0.41052 0.41710 0.42447 Eigenvalues --- 0.42994 0.44256 0.45527 0.46225 0.46412 Eigenvalues --- 0.46776 0.46906 0.47177 0.47661 0.47747 Eigenvalues --- 0.48014 0.48159 0.49602 0.50880 0.52437 Eigenvalues --- 0.53334 0.54233 0.54762 0.57433 0.59763 Eigenvalues --- 0.63190 0.64689 1.26477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.05307413D-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: 1.65662 -0.65662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015638 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 3.28159 -0.00000 0.00001 -0.00000 0.00000 3.28160 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 -0.00000 -0.00000 -0.00000 2.55893 R4 2.53339 -0.00000 0.00000 -0.00000 0.00000 2.53339 R5 2.64610 0.00000 0.00001 0.00001 0.00001 2.64612 R6 1.84313 0.00001 0.00001 0.00001 0.00002 1.84314 R7 2.54772 -0.00000 0.00001 -0.00000 0.00000 2.54772 R8 2.54371 0.00000 -0.00001 0.00000 -0.00000 2.54370 R9 2.72629 -0.00000 0.00000 -0.00001 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00001 -0.00000 0.00000 2.49332 R13 2.46298 0.00000 -0.00001 -0.00000 -0.00001 2.46297 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93394 0.00000 -0.00000 -0.00000 -0.00001 2.93394 R19 2.06291 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 -0.00000 -0.00000 -0.00000 2.95615 R22 2.87903 0.00000 0.00001 -0.00001 -0.00000 2.87903 R23 2.89665 -0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 -0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 R29 2.59080 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 -0.00000 0.00000 -0.00000 2.04179 R31 2.77603 -0.00000 -0.00000 -0.00000 -0.00000 2.77602 R32 2.70126 -0.00000 0.00000 -0.00000 0.00000 2.70126 R33 2.64905 0.00000 -0.00000 0.00000 -0.00000 2.64905 R34 2.64781 -0.00000 -0.00000 -0.00000 -0.00000 2.64781 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 0.00000 -0.00000 2.64849 R38 2.04978 0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 -0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63769 -0.00000 0.00001 -0.00001 0.00000 2.63770 R45 2.61966 0.00000 -0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R50 2.61690 -0.00000 0.00000 -0.00000 -0.00000 2.61690 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 -0.00001 0.00000 -0.00001 1.56400 A2 1.86141 0.00000 -0.00001 0.00001 0.00001 1.86142 A3 1.91397 0.00000 -0.00000 0.00001 0.00000 1.91398 A4 2.10642 0.00000 0.00000 -0.00000 0.00000 2.10642 A5 2.26203 -0.00000 -0.00000 -0.00000 -0.00000 2.26203 A6 1.78616 -0.00000 0.00001 -0.00001 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96106 0.00000 0.00000 0.00000 0.00000 1.96106 A9 2.01201 0.00000 -0.00001 0.00001 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00001 -0.00000 2.12089 A11 2.15025 0.00000 0.00000 -0.00000 -0.00000 2.15025 A12 1.92850 -0.00000 0.00000 -0.00000 0.00000 1.92850 A13 2.14579 -0.00000 0.00000 0.00000 0.00000 2.14579 A14 2.20887 0.00000 -0.00000 0.00000 -0.00000 2.20886 A15 1.96614 -0.00000 0.00001 -0.00001 -0.00000 1.96614 A16 1.90337 0.00000 -0.00000 -0.00000 -0.00000 1.90337 A17 1.85522 0.00000 -0.00001 0.00001 0.00000 1.85522 A18 1.92709 -0.00000 -0.00000 -0.00000 -0.00001 1.92708 A19 1.91285 0.00000 0.00001 0.00000 0.00001 1.91286 A20 1.89678 -0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 -0.00001 0.00001 0.00000 1.91968 A22 1.92640 0.00000 -0.00002 0.00003 0.00000 1.92641 A23 1.86982 0.00000 -0.00000 0.00001 0.00001 1.86984 A24 1.90950 -0.00000 0.00000 -0.00001 -0.00001 1.90950 A25 1.91272 -0.00000 0.00002 -0.00003 -0.00001 1.91271 A26 1.92543 -0.00000 0.00001 -0.00002 -0.00000 1.92543 A27 1.94419 -0.00000 0.00001 -0.00000 0.00000 1.94420 A28 1.92805 0.00000 -0.00000 0.00001 0.00001 1.92805 A29 1.88481 -0.00000 -0.00000 -0.00001 -0.00001 1.88480 A30 1.91133 -0.00000 -0.00000 -0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90431 A32 1.89006 -0.00000 -0.00001 0.00000 -0.00000 1.89006 A33 1.92156 -0.00000 0.00001 -0.00001 -0.00000 1.92156 A34 1.92838 0.00000 -0.00000 0.00000 0.00000 1.92839 A35 1.93024 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000955 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-1.405488D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961713 7.973047 6.685672 2 9 0 -2.018483 10.802684 2.800210 3 9 0 2.366616 9.395316 -0.054839 4 8 0 1.083428 8.432596 4.455573 5 7 0 1.115267 11.190512 5.099037 6 7 0 2.097047 10.918195 5.981978 7 7 0 2.729862 12.575842 4.579093 8 7 0 -0.484650 7.382058 6.489035 9 7 0 3.758407 4.215680 11.982173 10 6 0 3.039150 11.773680 5.629174 11 6 0 1.510953 12.175438 4.271235 12 6 0 -0.112723 10.433327 5.106653 13 6 0 -0.057000 9.194293 4.172752 14 6 0 -1.348974 8.335002 4.371620 15 6 0 -1.352033 7.108797 3.451833 16 6 0 -1.469068 7.889784 5.802118 17 6 0 -2.181849 7.279999 8.045572 18 6 0 -0.861515 7.036554 7.767935 19 6 0 2.977717 4.698147 11.269412 20 6 0 0.125554 6.445473 8.681336 21 6 0 -0.111801 6.374395 10.061085 22 6 0 0.817454 5.800749 10.912273 23 6 0 2.015222 5.290010 10.393848 24 6 0 2.267704 5.364380 9.018314 25 6 0 1.329196 5.937345 8.175072 26 6 0 0.056520 9.651394 2.723863 27 6 0 1.173974 9.306796 1.963457 28 6 0 1.281506 9.742365 0.651796 29 6 0 0.308413 10.522387 0.047132 30 6 0 -0.810999 10.873868 0.793788 31 6 0 -0.916144 10.437326 2.103770 32 1 0 3.982946 11.824022 6.155072 33 1 0 0.885857 12.564810 3.479560 34 1 0 0.931600 8.013629 5.323168 35 1 0 -2.212422 8.963127 4.133896 36 1 0 -2.731889 7.072001 8.951999 37 1 0 -1.023813 6.787541 10.479809 38 1 0 0.627795 5.752368 11.979162 39 1 0 3.195944 4.970605 8.618279 40 1 0 1.519731 5.989877 7.108997 41 1 0 1.954682 8.701652 2.407141 42 1 0 0.428265 10.844634 -0.981038 43 1 0 -1.604720 11.481703 0.373514 44 1 0 -0.937432 11.088896 4.820680 45 1 0 -0.265798 10.108307 6.137482 46 1 0 -0.463286 6.500547 3.634263 47 1 0 -2.239396 6.496723 3.633132 48 1 0 -1.354461 7.415127 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898301 0.000000 3 F 8.709101 5.418588 0.000000 4 O 4.641949 4.240211 4.787194 0.000000 5 N 5.430586 3.905817 5.599200 2.832165 0.000000 6 N 5.895772 5.203323 6.231773 3.087966 1.348196 7 N 7.616917 5.371712 5.632142 4.460099 2.190068 8 N 2.554168 5.259349 7.416550 2.774431 4.358458 9 N 9.345091 12.691316 13.177836 9.032585 10.149484 10 C 7.181320 5.875842 6.198139 4.045371 2.079051 11 C 6.595024 4.062670 5.213076 3.771687 1.346069 12 C 4.082037 3.014635 5.819415 2.420248 1.442688 13 C 4.030331 2.884131 4.877177 1.400266 2.493412 14 C 2.843726 3.001171 5.875664 2.435806 3.841296 15 C 3.714258 3.809668 5.599399 2.948119 5.045914 16 C 1.736546 4.218802 7.161218 2.936505 4.250637 17 C 1.714010 6.320587 9.527842 4.987846 5.902979 18 C 2.541484 6.340394 8.785237 4.086989 5.318464 19 C 8.186114 11.573883 12.274995 7.997677 9.148390 20 C 3.980876 7.626915 9.489189 4.766892 6.027255 21 C 4.697988 8.715818 10.844374 6.089871 7.023005 22 C 6.071667 9.943212 11.644671 6.977560 7.932966 23 C 6.761592 10.213896 11.231744 6.782860 7.978776 24 C 6.292309 9.306523 9.928763 5.624506 7.115663 25 C 4.977379 7.985464 8.986949 4.485684 6.091267 26 C 5.255712 2.374223 3.622611 2.353471 3.021801 27 C 6.417330 3.623482 2.346007 2.642549 3.658373 28 C 7.585714 4.077976 1.340612 4.027834 4.680034 29 C 7.827073 3.615585 2.348806 4.939861 5.159375 30 C 6.910473 2.342822 3.606040 4.791381 4.727149 31 C 5.590247 1.354130 4.064713 3.680789 3.696694 32 H 7.958633 6.950926 6.861060 4.774649 3.120917 33 H 6.794648 3.464361 4.972959 4.250509 2.136359 34 H 4.125040 4.779868 5.735093 0.975349 3.190071 35 H 2.837827 2.280417 6.220923 3.353739 4.119012 36 H 2.449681 7.229900 10.607341 6.051918 6.827010 37 H 4.422257 8.722785 11.369886 6.590758 7.274237 38 H 6.770304 10.805630 12.692981 7.999726 8.783346 39 H 7.118031 9.749529 9.771838 5.811732 7.443220 40 H 4.918893 7.365305 7.977141 3.632891 5.590182 41 H 6.558021 4.511638 2.590793 2.242220 3.761030 42 H 8.860949 4.504018 2.591443 5.983637 6.128533 43 H 7.348159 2.553648 4.506441 5.760763 5.460191 44 H 4.157454 2.309304 6.128266 3.357545 2.073978 45 H 3.482501 3.832942 6.766299 2.730794 2.038842 46 H 4.209690 4.650018 5.476998 2.607622 5.160733 47 H 3.466883 4.391339 6.574064 3.932578 5.952671 48 H 4.608345 3.474816 4.879339 3.345459 5.255697 6 7 8 9 10 6 N 0.000000 7 N 2.261932 0.000000 8 N 4.407553 6.399715 0.000000 9 N 9.148014 11.214089 7.629158 0.000000 10 C 1.320562 1.357126 5.695865 9.899560 0.000000 11 C 2.202455 1.319408 5.646022 11.307845 2.083456 12 C 2.425773 3.598469 3.370393 10.045772 3.464661 13 C 3.299250 4.400748 2.971910 10.016535 4.284921 14 C 4.597956 5.887671 2.477620 10.048615 5.715031 15 C 5.727940 6.915284 3.170429 10.356322 6.766420 16 C 4.681965 6.409832 1.303349 8.889241 5.953032 17 C 5.983630 8.011700 2.305148 7.757159 7.300067 18 C 5.197102 7.331467 1.377311 6.860088 6.498450 19 C 8.211061 10.338272 6.484085 1.162015 9.048714 20 C 5.583777 7.822547 2.460839 5.391207 6.796656 21 C 6.493400 8.751299 3.730140 4.830025 7.663068 22 C 7.220347 9.469338 4.874531 3.508038 8.277861 23 C 7.151765 9.349087 5.086609 2.591458 8.111012 24 C 6.331928 8.480888 4.247791 3.510864 7.291127 25 C 5.496192 7.678709 2.867047 4.833136 6.593054 26 C 4.047697 4.375046 4.429364 11.356375 4.673437 27 C 4.426871 4.466430 5.190039 11.531410 4.796027 28 C 5.518924 5.054699 6.539397 12.847440 5.655957 29 C 6.211141 5.533422 7.210321 13.932774 6.338915 30 C 5.947774 5.455543 6.688429 13.798221 6.246140 31 C 4.934679 4.898350 5.362034 12.575498 5.464308 32 H 2.099309 2.149224 6.308882 9.586052 1.081598 33 H 3.231164 2.146962 6.147857 12.257811 3.143786 34 H 3.198249 4.959957 1.940075 8.170532 4.321271 35 H 5.080277 6.138084 3.321393 10.944610 6.141178 36 H 6.850755 8.901983 3.348494 7.711320 8.151800 37 H 6.858028 9.078158 4.070678 5.633932 8.055924 38 H 8.050508 10.282972 5.833946 3.487427 9.077069 39 H 6.597839 8.623913 4.888308 3.493145 7.432440 40 H 5.088396 7.158195 2.517949 5.648653 6.160429 41 H 4.208657 4.508617 4.934929 10.726537 4.582022 42 H 7.160576 6.261748 8.284011 14.935786 7.167618 43 H 6.743551 6.137803 7.447230 14.707793 7.019454 44 H 3.253585 3.964646 4.090118 10.980846 4.115312 45 H 2.502625 4.182258 2.757521 9.223757 3.735575 46 H 5.619848 6.928066 2.987849 9.629689 6.637218 47 H 6.623536 7.908479 3.466862 10.530113 7.726157 48 H 6.082297 6.931852 4.177838 11.319926 6.979239 11 12 13 14 15 11 C 0.000000 12 C 2.523727 0.000000 13 C 3.369778 1.552572 0.000000 14 C 4.789385 2.543925 1.564330 0.000000 15 C 5.876986 3.914948 2.558541 1.532840 0.000000 16 C 5.439757 2.965291 2.520022 1.502985 2.479411 17 C 7.200537 4.781422 4.814378 3.912113 4.671225 18 C 6.653093 4.379632 4.269476 3.668587 4.344486 19 C 10.345808 8.967870 8.932380 8.917763 9.255944 20 C 7.362121 5.360794 5.283623 4.931350 5.474575 21 C 8.355106 6.404789 6.528958 6.143662 6.764594 22 C 9.231521 7.485401 7.596180 7.341389 7.878822 23 C 9.227664 7.676997 7.631485 7.540359 7.927040 24 C 8.336542 6.830940 6.599390 6.595204 6.865216 25 C 7.361168 5.631002 5.343016 5.233317 5.556103 26 C 3.298566 2.513513 1.523518 2.534443 2.996458 27 C 3.697094 3.578316 2.531588 3.620622 3.664311 28 C 4.367245 4.718798 3.806457 4.768353 4.659551 29 C 4.692731 5.077799 4.349494 5.121795 5.099183 30 C 4.379291 4.391181 3.847972 4.419971 4.640440 31 C 3.689138 3.108506 2.562020 3.122540 3.617511 32 H 3.127792 4.450586 5.212123 6.616898 7.615960 33 H 1.081252 2.861436 3.567896 4.866366 5.897203 34 H 4.331612 2.644319 1.922174 2.491936 3.087977 35 H 4.919485 2.741620 2.168131 1.093890 2.154998 36 H 8.121350 5.739793 5.873700 4.948484 5.670730 37 H 8.602375 6.556877 6.819542 6.309543 7.042967 38 H 10.072137 8.348121 8.558962 8.273591 8.858609 39 H 8.581701 7.288355 6.941462 7.071743 7.207504 40 H 6.805449 5.139896 4.623407 4.606768 4.782662 41 H 3.967232 3.815786 2.721569 3.861056 3.816141 42 H 5.525363 6.125506 5.433292 6.173150 6.064345 43 H 5.037948 5.072253 4.697008 5.094309 5.353709 44 H 2.734420 1.091649 2.187348 2.820453 4.229282 45 H 3.303445 1.091640 2.176966 2.726931 4.170094 46 H 6.042164 4.213975 2.776924 2.166417 1.092300 47 H 6.835210 4.710716 3.511542 2.171977 1.093122 48 H 5.861904 4.238140 2.825117 2.173049 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227455 1.370996 0.000000 19 C 7.736391 6.609102 5.698087 0.000000 20 C 3.594267 2.534708 1.469009 4.229197 0.000000 21 C 4.719892 3.027790 2.501812 3.716851 1.401819 22 C 5.975445 4.404768 3.772667 2.451533 2.423112 23 C 6.323218 5.204792 4.268659 1.429444 2.799756 24 C 5.539408 4.941088 3.761865 2.452636 2.423039 25 C 4.156106 3.761241 2.484601 3.718624 1.401161 26 C 3.860872 6.241345 5.755244 10.300215 6.765662 27 C 4.871233 7.236130 6.556614 10.540110 7.376738 28 C 6.125645 8.527954 7.909070 11.876659 8.756668 29 C 6.573423 8.982735 8.551640 12.922326 9.550086 30 C 5.866957 8.208745 7.960293 12.737056 9.094023 31 C 4.524763 6.846586 6.606891 11.493882 7.764304 32 H 6.732552 7.888398 6.999284 8.828649 7.084510 33 H 5.726763 7.628139 7.211455 11.266856 8.067393 34 H 2.451109 4.200388 3.185408 7.108926 3.792904 35 H 2.118397 4.258528 4.329304 9.800162 5.699468 36 H 3.490736 1.080471 2.213947 6.603422 2.937819 37 H 4.826384 2.740269 2.728115 4.582715 2.161610 38 H 6.864493 5.069604 4.647754 2.671565 3.407095 39 H 6.181804 5.880642 4.631868 2.674016 3.406832 40 H 3.774983 4.030296 2.683294 4.593837 2.150244 41 H 4.889484 7.136098 6.280257 9.778266 6.913869 42 H 7.638208 10.049826 9.628579 13.941037 10.621005 43 H 6.510762 8.766291 8.659628 13.628497 9.867997 44 H 3.388241 5.143559 5.011342 9.887173 6.131557 45 H 2.546012 3.912977 3.528304 8.131846 4.476685 46 H 2.764267 4.797984 4.187258 8.566484 5.081606 47 H 2.690450 4.481792 4.391647 9.421566 5.574943 48 H 3.434130 5.704630 5.400937 10.235484 6.523012 21 22 23 24 25 21 C 0.000000 22 C 1.384596 0.000000 23 C 2.410571 1.401523 0.000000 24 C 2.787391 2.425020 1.400489 0.000000 25 C 2.413407 2.787976 2.410941 1.385692 0.000000 26 C 8.037529 9.080559 9.038077 7.930191 6.717853 27 C 8.707685 9.617733 9.376233 8.155360 7.068342 28 C 10.090552 11.001321 10.736357 9.494101 8.430904 29 C 10.847196 11.857667 11.719449 10.532139 9.387652 30 C 10.325548 11.435565 11.459849 10.367049 9.134170 31 C 8.970688 10.104106 10.188874 9.147819 7.883661 32 H 7.856356 8.302477 8.033210 7.270983 6.765779 33 H 9.090271 10.049996 10.099779 9.188770 8.134352 34 H 5.120901 6.012318 5.856972 4.738966 3.549985 35 H 6.800420 8.070142 8.399509 7.541886 6.166808 36 H 2.929435 4.249306 5.271573 5.283587 4.287596 37 H 1.085258 2.133319 3.389059 3.872394 3.401661 38 H 2.147775 1.084695 2.156838 3.406825 3.872632 39 H 3.872143 3.407163 2.156100 1.084766 2.148433 40 H 3.394787 3.872192 3.394933 2.143875 1.084242 41 H 8.262526 9.057914 8.685070 7.412353 6.426637 42 H 11.924898 12.924516 12.757755 11.550055 10.427249 43 H 11.052711 12.214975 12.322667 11.276075 10.010598 44 H 7.097185 8.255400 8.567697 7.788653 6.551949 45 H 5.418531 6.521283 6.821707 6.101039 4.908433 46 H 6.437663 7.422900 7.300712 6.143060 4.914178 47 H 6.772016 7.925567 8.078689 7.113110 5.803187 48 H 7.827863 8.929345 8.928967 7.815984 6.534834 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408803 1.386267 0.000000 29 C 2.826123 2.428818 1.385988 0.000000 30 C 2.443813 2.786388 2.383073 1.390725 0.000000 31 C 1.395808 2.380416 2.724126 2.395106 1.384802 32 H 5.648923 5.638828 6.474344 7.245921 7.254521 33 H 3.121998 3.605029 4.014846 4.035653 3.598886 34 H 3.194437 3.608142 4.993264 5.875269 5.633197 35 H 2.758623 4.036904 4.993973 5.048518 4.095271 36 H 7.295078 8.312027 9.598518 10.022238 9.203283 37 H 8.338073 9.149053 10.518332 11.160853 10.514864 38 H 10.059290 10.641740 12.027329 12.854121 12.385980 39 H 8.155360 8.196192 9.481540 10.612477 10.588993 40 H 5.897210 6.131727 7.472172 8.478259 8.316702 41 H 2.146006 1.082847 2.148833 3.405131 3.869163 42 H 3.910027 3.404567 2.146897 1.084132 2.164864 43 H 3.410849 3.870307 3.381277 2.164923 1.084475 44 H 2.729651 3.974625 4.910848 4.965866 4.034611 45 H 3.459111 4.487521 5.711463 6.131357 5.425716 46 H 3.320672 3.653389 4.738015 5.444100 5.226389 47 H 4.006238 4.726037 5.640860 5.962943 5.409398 48 H 2.663604 3.188180 3.928187 4.239076 3.853235 31 32 33 34 35 31 C 0.000000 32 H 6.506693 0.000000 33 H 3.109051 4.159217 0.000000 34 H 4.433170 4.951956 4.910624 0.000000 35 H 2.824007 7.117054 4.795791 3.492963 0.000000 36 H 7.843506 8.688700 8.556087 5.241777 5.201954 37 H 9.137317 8.314873 9.275083 5.649591 6.812971 38 H 11.038839 9.057707 10.895834 7.036182 8.940023 39 H 9.446329 7.325032 9.455944 5.024440 8.080862 40 H 7.124998 6.404268 7.536866 2.762364 5.623202 41 H 3.368418 5.282996 4.149272 3.165958 4.518274 42 H 3.389598 8.032374 4.802639 6.928994 6.056059 43 H 2.135098 8.047708 4.125969 6.554352 4.566508 44 H 2.794029 5.150838 2.702094 3.633599 2.572191 45 H 4.099029 4.582118 3.798060 2.546477 3.019129 46 H 4.248026 7.379895 6.214452 2.662241 3.061602 47 H 4.429255 8.570755 6.827333 3.900313 2.516871 48 H 3.068433 7.874339 5.718174 3.756643 2.475645 36 37 38 39 40 36 H 0.000000 37 H 2.309252 0.000000 38 H 4.710905 2.459157 0.000000 39 H 6.298130 4.957106 4.301404 0.000000 40 H 4.758563 4.297471 4.956861 2.475184 0.000000 41 H 8.213092 8.814943 10.103588 7.351168 5.445214 42 H 11.085331 12.244164 13.926154 11.589269 9.497822 43 H 9.711147 11.158396 13.133943 11.550624 9.235208 44 H 6.035173 7.108787 9.064895 8.303014 6.105247 45 H 4.818949 5.518866 7.341522 6.673379 4.592758 46 H 5.809599 6.874450 8.449117 6.369545 4.033227 47 H 5.372508 6.959828 8.856132 7.531510 5.144858 48 H 6.701194 8.108019 9.919641 8.081649 5.695599 41 42 43 44 45 41 H 0.000000 42 H 4.289764 0.000000 43 H 4.953146 2.524618 0.000000 44 H 4.459645 5.965294 4.514073 0.000000 45 H 4.563404 7.190078 6.074722 1.773870 0.000000 46 H 3.492458 6.400544 6.061952 4.762914 4.395571 47 H 4.894390 6.878321 5.989820 4.918682 4.817717 48 H 3.550435 5.137172 4.551703 4.417721 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773965 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311396 0.0724218 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0197736612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000182 -0.000029 0.000055 Rot= 1.000000 0.000002 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2789 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 5 cycles NFock= 5 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 0.000003160 -0.000000593 -0.000000260 2 9 -0.000001147 0.000000087 -0.000000219 3 9 -0.000002210 0.000002357 0.000002469 4 8 -0.000000577 0.000004331 -0.000003084 5 7 -0.000000483 -0.000005641 0.000002880 6 7 -0.000004548 0.000003912 0.000001602 7 7 -0.000004366 0.000001963 0.000003710 8 7 0.000002700 -0.000000753 0.000001154 9 7 0.000000077 0.000000194 0.000000600 10 6 0.000002437 -0.000001738 -0.000002072 11 6 0.000002922 0.000003748 -0.000001949 12 6 0.000001049 0.000005192 0.000000725 13 6 0.000003586 -0.000006362 0.000001551 14 6 0.000000150 -0.000000857 -0.000000679 15 6 -0.000001049 -0.000000647 -0.000000830 16 6 -0.000007306 0.000000080 -0.000001772 17 6 -0.000000154 -0.000002440 -0.000000966 18 6 0.000000091 0.000000037 0.000000498 19 6 -0.000001283 -0.000000571 -0.000001274 20 6 -0.000000000 -0.000000228 -0.000002008 21 6 -0.000000126 -0.000001680 0.000001615 22 6 -0.000003056 0.000000783 -0.000000250 23 6 0.000002131 -0.000001051 0.000000003 24 6 -0.000000148 0.000000077 -0.000000435 25 6 0.000000200 0.000000327 -0.000000283 26 6 0.000000499 0.000001111 -0.000000599 27 6 -0.000000431 0.000000908 0.000001150 28 6 0.000005591 -0.000000252 -0.000003761 29 6 -0.000000699 0.000000898 0.000002075 30 6 -0.000000270 0.000000727 0.000000843 31 6 0.000001166 -0.000000024 -0.000002037 32 1 -0.000001193 0.000000691 0.000001392 33 1 -0.000000696 -0.000000354 0.000000920 34 1 -0.000000537 -0.000000529 0.000001683 35 1 0.000000847 0.000000081 -0.000000210 36 1 -0.000001135 -0.000001079 -0.000001267 37 1 -0.000000445 -0.000001346 -0.000000418 38 1 -0.000000754 -0.000000954 -0.000000164 39 1 0.000000583 0.000000281 -0.000000231 40 1 0.000000959 -0.000000468 0.000000125 41 1 0.000000379 0.000000537 0.000001447 42 1 0.000001131 0.000001020 0.000000051 43 1 0.000000416 0.000000255 -0.000000159 44 1 -0.000000806 -0.000001074 0.000001201 45 1 -0.000000569 -0.000000959 -0.000000508 46 1 0.000001477 0.000000466 -0.000000208 47 1 0.000001656 -0.000000404 -0.000001159 48 1 0.000000778 -0.000000058 -0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007306 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003811 RMS 0.000000814 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= -1.43D-09 DEPred=-1.41D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00185 0.00288 0.00323 0.00378 0.00765 Eigenvalues --- 0.00965 0.01127 0.01357 0.01603 0.01642 Eigenvalues --- 0.01802 0.01877 0.02035 0.02067 0.02078 Eigenvalues --- 0.02139 0.02147 0.02183 0.02183 0.02185 Eigenvalues --- 0.02189 0.02212 0.02215 0.02218 0.02236 Eigenvalues --- 0.02243 0.02256 0.02266 0.02269 0.02352 Eigenvalues --- 0.02377 0.02486 0.02524 0.03097 0.03426 Eigenvalues --- 0.04528 0.04710 0.05108 0.05269 0.05534 Eigenvalues --- 0.05596 0.05634 0.05990 0.06286 0.06583 Eigenvalues --- 0.07154 0.08328 0.08531 0.09697 0.12716 Eigenvalues --- 0.15169 0.15750 0.15808 0.15919 0.15986 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16010 0.16033 0.16209 0.16661 0.18504 Eigenvalues --- 0.19005 0.19859 0.20505 0.22012 0.22286 Eigenvalues --- 0.22414 0.22871 0.23175 0.23434 0.23636 Eigenvalues --- 0.23882 0.24220 0.24644 0.24940 0.24973 Eigenvalues --- 0.24995 0.25051 0.25515 0.25880 0.26692 Eigenvalues --- 0.27750 0.28810 0.29269 0.30202 0.30344 Eigenvalues --- 0.31414 0.33030 0.33605 0.34455 0.34529 Eigenvalues --- 0.34569 0.34702 0.34801 0.35009 0.35326 Eigenvalues --- 0.35419 0.35452 0.35471 0.35480 0.35505 Eigenvalues --- 0.35663 0.35855 0.35871 0.35963 0.36147 Eigenvalues --- 0.38821 0.39672 0.41123 0.41717 0.42456 Eigenvalues --- 0.43061 0.44394 0.45526 0.46484 0.46737 Eigenvalues --- 0.46906 0.47128 0.47368 0.47684 0.47913 Eigenvalues --- 0.48088 0.48244 0.49917 0.51626 0.52304 Eigenvalues --- 0.53867 0.54024 0.54492 0.57130 0.59986 Eigenvalues --- 0.63768 0.65593 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.05104189D-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= 1.85302460D-03 Quartic linear search produced a step of -0.02808. Iteration 1 RMS(Cart)= 0.00012992 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28160 -0.00000 -0.00000 -0.00000 -0.00000 3.28159 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55893 0.00000 0.00000 0.00000 0.00000 2.55893 R4 2.53339 -0.00000 -0.00000 -0.00000 -0.00000 2.53339 R5 2.64612 -0.00000 -0.00000 0.00000 0.00000 2.64612 R6 1.84314 0.00000 -0.00000 0.00001 0.00001 1.84315 R7 2.54772 -0.00000 -0.00000 -0.00000 -0.00000 2.54772 R8 2.54370 0.00000 0.00000 0.00000 0.00000 2.54370 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 -0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 -0.00000 -0.00000 2.49332 R13 2.46297 0.00000 0.00000 0.00000 0.00000 2.46297 R14 2.60274 0.00000 -0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 -0.00000 -0.00000 2.04327 R18 2.93394 0.00000 0.00000 0.00000 0.00000 2.93394 R19 2.06292 -0.00000 -0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 -0.00000 0.00000 0.00000 2.06290 R21 2.95615 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87903 0.00000 0.00000 0.00000 0.00000 2.87903 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 -0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 -0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 -0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70126 -0.00000 -0.00000 -0.00000 -0.00000 2.70126 R33 2.64905 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64849 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 -0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 -0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 -0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61690 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A2 1.86142 -0.00000 -0.00000 -0.00000 -0.00000 1.86141 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 -0.00000 -0.00000 -0.00000 2.10642 A5 2.26203 0.00000 0.00000 0.00000 0.00000 2.26203 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96106 0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15025 0.00000 0.00000 0.00000 0.00000 2.15025 A12 1.92850 -0.00000 -0.00000 -0.00000 -0.00000 1.92850 A13 2.14579 -0.00000 -0.00000 -0.00000 -0.00000 2.14579 A14 2.20886 0.00000 0.00000 0.00000 0.00000 2.20886 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90337 0.00000 0.00000 0.00001 0.00001 1.90338 A17 1.85522 0.00000 -0.00000 -0.00000 -0.00000 1.85522 A18 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A19 1.91286 -0.00000 -0.00000 -0.00000 -0.00000 1.91286 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A22 1.92641 0.00000 -0.00000 0.00001 0.00001 1.92641 A23 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A24 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91271 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 -0.00000 0.00000 0.00000 1.94420 A28 1.92805 0.00000 -0.00000 0.00000 0.00000 1.92805 A29 1.88480 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90431 0.00000 -0.00000 0.00000 0.00000 1.90432 A32 1.89006 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92156 -0.00000 0.00000 -0.00001 -0.00001 1.92156 A34 1.92839 0.00000 -0.00000 0.00001 0.00001 1.92839 A35 1.93024 0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 -0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 -0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 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-0.00022 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D120 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00163 D121 3.13847 0.00000 -0.00000 0.00001 0.00001 3.13848 D122 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D123 -0.00404 0.00000 -0.00000 0.00000 0.00000 -0.00403 D124 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000845 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-7.315919D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961757 7.973031 6.685688 2 9 0 -2.018484 10.802703 2.800199 3 9 0 2.366613 9.395263 -0.054821 4 8 0 1.083390 8.432565 4.455576 5 7 0 1.115302 11.190469 5.099042 6 7 0 2.097041 10.918161 5.982031 7 7 0 2.729967 12.575710 4.579080 8 7 0 -0.484685 7.382092 6.489042 9 7 0 3.758495 4.215820 11.982149 10 6 0 3.039209 11.773558 5.629181 11 6 0 1.511054 12.175337 4.271202 12 6 0 -0.112712 10.433326 5.106654 13 6 0 -0.057024 9.194285 4.172758 14 6 0 -1.349024 8.335031 4.371633 15 6 0 -1.352134 7.108837 3.451831 16 6 0 -1.469115 7.889800 5.802128 17 6 0 -2.181881 7.279973 8.045573 18 6 0 -0.861541 7.036559 7.767938 19 6 0 2.977774 4.698237 11.269389 20 6 0 0.125548 6.445494 8.681330 21 6 0 -0.111890 6.374210 10.061056 22 6 0 0.817386 5.800590 10.912237 23 6 0 2.015260 5.290078 10.393832 24 6 0 2.267822 5.364650 9.018324 25 6 0 1.329293 5.937589 8.175088 26 6 0 0.056504 9.651382 2.723867 27 6 0 1.173957 9.306764 1.963469 28 6 0 1.281507 9.742331 0.651808 29 6 0 0.308433 10.522373 0.047141 30 6 0 -0.810980 10.873875 0.793788 31 6 0 -0.916143 10.437332 2.103767 32 1 0 3.982993 11.823882 6.155102 33 1 0 0.885993 12.564701 3.479496 34 1 0 0.931554 8.013603 5.323179 35 1 0 -2.212453 8.963190 4.133930 36 1 0 -2.731923 7.071967 8.951997 37 1 0 -1.023988 6.787169 10.479774 38 1 0 0.627658 5.752049 11.979107 39 1 0 3.196143 4.971052 8.618302 40 1 0 1.519898 5.990269 7.109033 41 1 0 1.954647 8.701604 2.407164 42 1 0 0.428299 10.844619 -0.981028 43 1 0 -1.604687 11.481723 0.373508 44 1 0 -0.937404 11.088916 4.820679 45 1 0 -0.265801 10.108313 6.137483 46 1 0 -0.463379 6.500584 3.634216 47 1 0 -2.239490 6.496763 3.633159 48 1 0 -1.354604 7.415181 2.402883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898350 0.000000 3 F 8.709117 5.418588 0.000000 4 O 4.641959 4.240218 4.787184 0.000000 5 N 5.430631 3.905849 5.599183 2.832154 0.000000 6 N 5.895791 5.203357 6.231811 3.087999 1.348196 7 N 7.616966 5.371755 5.632078 4.460058 2.190068 8 N 2.554165 5.259342 7.416529 2.774408 4.358416 9 N 9.345101 12.691285 13.177732 9.032521 10.149353 10 C 7.181350 5.875879 6.198109 4.045344 2.079052 11 C 6.595086 4.062710 5.212990 3.771635 1.346070 12 C 4.082090 3.014654 5.819402 2.420249 1.442685 13 C 4.030354 2.884138 4.877174 1.400266 2.493411 14 C 2.843730 3.001164 5.875674 2.435815 3.841295 15 C 3.714235 3.809631 5.599413 2.948141 5.045915 16 C 1.736544 4.218813 7.161220 2.936507 4.250641 17 C 1.714008 6.320623 9.527834 4.987839 5.903002 18 C 2.541487 6.340409 8.785216 4.086971 5.318447 19 C 8.186123 11.573861 12.274905 7.997621 9.148281 20 C 3.980880 7.626916 9.489144 4.766856 6.027204 21 C 4.697986 8.715887 10.844386 6.089903 7.023099 22 C 6.071667 9.943261 11.644661 6.977573 7.933018 23 C 6.761602 10.213882 11.231667 6.782808 7.978680 24 C 6.292323 9.306444 9.928623 5.624380 7.115422 25 C 4.977393 7.985385 8.986821 4.485548 6.091026 26 C 5.255738 2.374224 3.622611 2.353471 3.021804 27 C 6.417345 3.623483 2.346008 2.642541 3.658361 28 C 7.585738 4.077979 1.340610 4.027827 4.680023 29 C 7.827106 3.615585 2.348804 4.939854 5.159369 30 C 6.910515 2.342822 3.606040 4.791380 4.727157 31 C 5.590287 1.354130 4.064714 3.680792 3.696709 32 H 7.958651 6.950964 6.861050 4.774632 3.120917 33 H 6.794724 3.464400 4.972823 4.250440 2.136358 34 H 4.125039 4.779877 5.735090 0.975355 3.190059 35 H 2.837840 2.280410 6.220946 3.353744 4.119001 36 H 2.449673 7.229938 10.607334 6.051912 6.827039 37 H 4.422251 8.722924 11.369961 6.590852 7.274468 38 H 6.770298 10.805717 12.693005 7.999773 8.783478 39 H 7.118047 9.749400 9.771633 5.811547 7.442864 40 H 4.918922 7.365169 7.976949 3.632655 5.589798 41 H 6.558019 4.511636 2.590800 2.242201 3.761005 42 H 8.860983 4.504018 2.591438 5.983629 6.128527 43 H 7.348209 2.553650 4.506440 5.760764 5.460205 44 H 4.157523 2.309327 6.128254 3.357545 2.073982 45 H 3.482548 3.832954 6.766289 2.730798 2.038839 46 H 4.209688 4.649963 5.476952 2.607619 5.160713 47 H 3.466838 4.391330 6.574091 3.932585 5.952673 48 H 4.608314 3.474752 4.879394 3.345510 5.255712 6 7 8 9 10 6 N 0.000000 7 N 2.261932 0.000000 8 N 4.407511 6.399657 0.000000 9 N 9.147854 11.213878 7.629160 0.000000 10 C 1.320563 1.357126 5.695802 9.899342 0.000000 11 C 2.202455 1.319407 5.645971 11.307679 2.083456 12 C 2.425769 3.598467 3.370369 10.045699 3.464658 13 C 3.299274 4.400733 2.971887 10.016481 4.284912 14 C 4.597967 5.887661 2.477619 10.048612 5.715022 15 C 5.727972 6.915268 3.170455 10.356370 6.766414 16 C 4.681965 6.409827 1.303349 8.889246 5.953021 17 C 5.983627 8.011720 2.305144 7.757173 7.300071 18 C 5.197067 7.331435 1.377312 6.860093 6.498406 19 C 8.210925 10.338095 6.484089 1.162015 9.048529 20 C 5.583704 7.822468 2.460839 5.391211 6.796565 21 C 6.493482 8.751389 3.730159 4.830024 7.663151 22 C 7.220387 9.469377 4.874545 3.508038 8.277893 23 C 7.151643 9.348935 5.086613 2.591457 8.110849 24 C 6.331645 8.480557 4.247780 3.510866 7.290776 25 C 5.495911 7.678399 2.867029 4.833138 6.592722 26 C 4.047734 4.375033 4.429346 11.356314 4.673436 27 C 4.426909 4.466385 5.190016 11.531327 4.796007 28 C 5.518962 5.054655 6.539378 12.847351 5.655938 29 C 6.211174 5.533398 7.210304 13.932694 6.338909 30 C 5.947807 5.455546 6.688418 13.798160 6.246151 31 C 4.934714 4.898362 5.362023 12.575448 5.464325 32 H 2.099309 2.149224 6.308816 9.585796 1.081598 33 H 3.231163 2.146962 6.147809 12.257659 3.143786 34 H 3.198265 4.959918 1.940046 8.170474 4.321238 35 H 5.080268 6.138076 3.321386 10.944601 6.141164 36 H 6.850752 8.902013 3.348492 7.711351 8.151811 37 H 6.858251 9.078413 4.070715 5.633925 8.056171 38 H 8.050635 10.283115 5.833966 3.487428 9.077207 39 H 6.597428 8.623424 4.888287 3.493149 7.431928 40 H 5.087961 7.157720 2.517919 5.648650 6.159926 41 H 4.208690 4.508552 4.934895 10.726438 4.581983 42 H 7.160607 6.261721 8.283996 14.935700 7.167610 43 H 6.743583 6.137823 7.447223 14.707740 7.019475 44 H 3.253575 3.964661 4.090102 10.980782 4.115320 45 H 2.502606 4.182259 2.757496 9.223696 3.735572 46 H 5.619872 6.928014 2.987900 9.629764 6.637187 47 H 6.623553 7.908467 3.466874 10.530155 7.726145 48 H 6.082353 6.931855 4.177865 11.319984 6.979258 11 12 13 14 15 11 C 0.000000 12 C 2.523727 0.000000 13 C 3.369752 1.552574 0.000000 14 C 4.789372 2.543927 1.564331 0.000000 15 C 5.876958 3.914950 2.558542 1.532839 0.000000 16 C 5.439758 2.965305 2.520026 1.502987 2.479412 17 C 7.200572 4.781458 4.814386 3.912114 4.671213 18 C 6.653076 4.379636 4.269468 3.668591 4.344501 19 C 10.345671 8.967812 8.932335 8.917762 9.255987 20 C 7.362062 5.360773 5.283598 4.931349 5.474598 21 C 8.355204 6.404882 6.529003 6.143684 6.764594 22 C 9.231572 7.485461 7.596206 7.341405 7.878831 23 C 9.227546 7.676947 7.631445 7.540360 7.927080 24 C 8.336265 6.830781 6.599282 6.595185 6.865282 25 C 7.360901 5.630836 5.342901 5.233295 5.556170 26 C 3.298531 2.513512 1.523519 2.534447 2.996452 27 C 3.697023 3.578305 2.531585 3.620628 3.664320 28 C 4.367175 4.718789 3.806456 4.768363 4.659559 29 C 4.692683 5.077790 4.349493 5.121802 5.099179 30 C 4.379276 4.391181 3.847974 4.419976 4.640426 31 C 3.689135 3.108512 2.562026 3.122542 3.617492 32 H 3.127792 4.450583 5.212121 6.616891 7.615963 33 H 1.081251 2.861435 3.567856 4.866345 5.897154 34 H 4.331571 2.644321 1.922177 2.491945 3.088005 35 H 4.919476 2.741606 2.168130 1.093891 2.155002 36 H 8.121397 5.739832 5.873708 4.948482 5.670714 37 H 8.602625 6.557081 6.819654 6.309589 7.042949 38 H 10.072279 8.348240 8.559022 8.273616 8.858604 39 H 8.581289 7.288115 6.941300 7.071710 7.207590 40 H 6.805030 5.139620 4.623215 4.606732 4.782770 41 H 3.967144 3.815767 2.721557 3.861056 3.816154 42 H 5.525313 6.125498 5.433291 6.173159 6.064343 43 H 5.037952 5.072257 4.697013 5.094314 5.353690 44 H 2.734444 1.091649 2.187350 2.820453 4.229276 45 H 3.303453 1.091640 2.176966 2.726926 4.170096 46 H 6.042098 4.213964 2.776900 2.166413 1.092300 47 H 6.835194 4.710721 3.511545 2.171981 1.093122 48 H 5.861885 4.238145 2.825134 2.173047 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431660 0.000000 18 C 2.227460 1.370996 0.000000 19 C 7.736397 6.609114 5.698091 0.000000 20 C 3.594270 2.534713 1.469008 4.229202 0.000000 21 C 4.719908 3.027778 2.501813 3.716851 1.401820 22 C 5.975458 4.404763 3.772668 2.451533 2.423115 23 C 6.323224 5.204805 4.268664 1.429443 2.799761 24 C 5.539403 4.941109 3.761868 2.452638 2.423041 25 C 4.156098 3.761265 2.484604 3.718626 1.401161 26 C 3.860877 6.241354 5.755238 10.300165 6.765638 27 C 4.871233 7.236126 6.556596 10.540039 7.376699 28 C 6.125650 8.527956 7.909056 11.876583 8.756632 29 C 6.573430 8.982746 8.551634 12.922259 9.550058 30 C 5.866968 8.208769 7.960297 12.737008 9.094007 31 C 4.524773 6.846610 6.606896 11.493843 7.764292 32 H 6.732538 7.888388 6.999229 8.828432 7.084404 33 H 5.726766 7.628188 7.211447 11.266731 8.067345 34 H 2.451108 4.200372 3.185381 7.108873 3.792861 35 H 2.118396 4.258533 4.329306 9.800155 5.699464 36 H 3.490732 1.080471 2.213951 6.603449 2.937834 37 H 4.826418 2.740239 2.728120 4.582710 2.161614 38 H 6.864510 5.069590 4.647754 2.671566 3.407097 39 H 6.181792 5.880669 4.631871 2.674019 3.406832 40 H 3.774972 4.030336 2.683305 4.593833 2.150247 41 H 4.889473 7.136074 6.280222 9.778178 6.913813 42 H 7.638216 10.049839 9.628573 13.940966 10.620976 43 H 6.510776 8.766324 8.659639 13.628457 9.867990 44 H 3.388259 5.143609 5.011356 9.887125 6.131546 45 H 2.546022 3.913015 3.528310 8.131799 4.476669 46 H 2.764285 4.797996 4.187298 8.566554 5.081657 47 H 2.690438 4.481756 4.391643 9.421600 5.574950 48 H 3.434130 5.704614 5.400953 10.235537 6.523040 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410571 1.401524 0.000000 24 C 2.787388 2.425018 1.400489 0.000000 25 C 2.413405 2.787974 2.410943 1.385692 0.000000 26 C 8.037571 9.080580 9.038034 7.930081 6.717742 27 C 8.707708 9.617736 9.376170 8.155230 7.068216 28 C 10.090577 11.001324 10.736293 9.493972 8.430782 29 C 10.847230 11.857680 11.719393 10.532019 9.387541 30 C 10.325597 11.435594 11.459811 10.366946 9.134072 31 C 8.970743 10.104140 10.188843 9.147723 7.883566 32 H 7.856428 8.302497 8.033019 7.270594 6.765421 33 H 9.090372 10.050052 10.099675 9.188514 8.134108 34 H 5.120924 6.012324 5.856922 4.738846 3.549848 35 H 6.800441 8.070155 8.399505 7.541860 6.166781 36 H 2.929411 4.249298 5.271600 5.283633 4.287642 37 H 1.085257 2.133312 3.389056 3.872391 3.401661 38 H 2.147774 1.084695 2.156839 3.406824 3.872631 39 H 3.872141 3.407162 2.156100 1.084766 2.148432 40 H 3.394787 3.872190 3.394930 2.143870 1.084241 41 H 8.262530 9.057898 8.684990 7.412205 6.426492 42 H 11.924931 12.924526 12.757696 11.549932 10.427138 43 H 11.052769 12.215012 12.322637 11.275981 10.010510 44 H 7.097286 8.255468 8.567659 7.788511 6.551805 45 H 5.418638 6.521354 6.821667 6.100888 4.908269 46 H 6.437685 7.422934 7.300780 6.143161 4.914281 47 H 6.771969 7.925536 8.078718 7.113195 5.803276 48 H 7.827872 8.929365 8.929015 7.816055 6.534902 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408803 1.386269 0.000000 29 C 2.826120 2.428817 1.385987 0.000000 30 C 2.443813 2.786389 2.383076 1.390726 0.000000 31 C 1.395809 2.380417 2.724129 2.395105 1.384801 32 H 5.648933 5.638825 6.474343 7.245930 7.254542 33 H 3.121931 3.604916 4.014726 4.035559 3.598838 34 H 3.194441 3.608140 4.993263 5.875268 5.633201 35 H 2.758632 4.036919 4.993996 5.048540 4.095289 36 H 7.295088 8.312024 9.598521 10.022251 9.203309 37 H 8.338182 9.149141 10.518423 11.160955 10.514983 38 H 10.059348 10.641778 12.027367 12.854170 12.386046 39 H 8.155193 8.196001 9.481348 10.612296 10.588832 40 H 5.897029 6.131529 7.471985 8.478086 8.316545 41 H 2.146002 1.082848 2.148838 3.405132 3.869164 42 H 3.910025 3.404566 2.146894 1.084132 2.164865 43 H 3.410849 3.870308 3.381279 2.164924 1.084475 44 H 2.729648 3.974615 4.910840 4.965858 4.034610 45 H 3.459109 4.487513 5.711456 6.131349 5.425714 46 H 3.320623 3.653342 4.737964 5.444041 5.226330 47 H 4.006247 4.726054 5.640885 5.962966 5.409415 48 H 2.663616 3.188227 3.928228 4.239086 3.853216 31 32 33 34 35 31 C 0.000000 32 H 6.506717 0.000000 33 H 3.109023 4.159217 0.000000 34 H 4.433177 4.951929 4.910573 0.000000 35 H 2.824018 7.117039 4.795783 3.492966 0.000000 36 H 7.843532 8.688695 8.556150 5.241762 5.201955 37 H 9.137440 8.315115 9.275333 5.649669 6.813021 38 H 11.038910 9.057840 10.895978 7.036217 8.940047 39 H 9.446178 7.324463 9.455560 5.024272 8.080820 40 H 7.124841 6.403738 7.536480 2.762120 5.623161 41 H 3.368417 5.282977 4.149149 3.165945 4.518282 42 H 3.389597 8.032381 4.802545 6.928993 6.056083 43 H 2.135098 8.047737 4.125953 6.554358 4.566526 44 H 2.794034 5.150841 2.702127 3.633601 2.572175 45 H 4.099031 4.582110 3.798073 2.546480 3.019103 46 H 4.247970 7.379877 6.214358 2.662266 3.061601 47 H 4.429263 8.570746 6.827307 3.900319 2.516895 48 H 3.068406 7.874372 5.718123 3.756695 2.475634 36 37 38 39 40 36 H 0.000000 37 H 2.309167 0.000000 38 H 4.710877 2.459147 0.000000 39 H 6.298187 4.957103 4.301404 0.000000 40 H 4.758631 4.297476 4.956859 2.475175 0.000000 41 H 8.213069 8.815008 10.103607 7.350957 5.444991 42 H 11.085346 12.244265 13.926202 11.589084 9.497652 43 H 9.711183 11.158524 13.134019 11.550473 9.235064 44 H 6.035227 7.109000 9.065023 8.302795 6.105006 45 H 4.818988 5.519089 7.341654 6.673153 4.592485 46 H 5.809610 6.874452 8.449134 6.369669 4.033382 47 H 5.372466 6.959736 8.856070 7.531636 5.145021 48 H 6.701172 8.108014 9.919649 8.081738 5.695699 41 42 43 44 45 41 H 0.000000 42 H 4.289766 0.000000 43 H 4.953148 2.524619 0.000000 44 H 4.459627 5.965286 4.514078 0.000000 45 H 4.563387 7.190070 6.074724 1.773867 0.000000 46 H 3.492419 6.400485 6.061893 4.762896 4.395576 47 H 4.894402 6.878348 5.989835 4.918688 4.817715 48 H 3.550499 5.137182 4.551666 4.417706 4.731352 46 47 48 46 H 0.000000 47 H 1.776115 0.000000 48 H 1.773965 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311382 0.0724229 0.0655598 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0232803931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000056 -0.000039 0.000060 Rot= 1.000000 0.000002 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 855 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 0.000002268 -0.000001362 -0.000001211 2 9 -0.000000789 0.000000338 -0.000000071 3 9 -0.000000890 0.000001949 0.000001775 4 8 -0.000002222 0.000002177 0.000000772 5 7 -0.000000503 -0.000002474 0.000003385 6 7 -0.000000420 -0.000002133 -0.000003828 7 7 -0.000000544 -0.000003120 -0.000001482 8 7 0.000002222 -0.000001853 0.000001687 9 7 -0.000000440 -0.000001121 0.000000515 10 6 -0.000002431 0.000005367 0.000005411 11 6 0.000000744 0.000004691 0.000000446 12 6 -0.000000973 0.000003807 0.000001549 13 6 0.000003324 -0.000005326 0.000001323 14 6 0.000000283 -0.000000282 0.000000603 15 6 0.000000187 -0.000000013 -0.000001365 16 6 -0.000004180 0.000001272 -0.000001659 17 6 -0.000000167 -0.000002102 0.000000454 18 6 -0.000000408 0.000000429 -0.000001402 19 6 -0.000000178 0.000001943 -0.000001091 20 6 -0.000000129 -0.000000644 -0.000000974 21 6 -0.000000037 -0.000001092 0.000001399 22 6 -0.000002067 0.000000000 -0.000000138 23 6 0.000000733 -0.000001599 -0.000000501 24 6 0.000000420 -0.000000316 0.000000163 25 6 0.000000081 -0.000000004 -0.000000260 26 6 -0.000000088 0.000000951 -0.000000319 27 6 0.000000114 0.000000962 0.000000294 28 6 0.000003839 -0.000000062 -0.000001850 29 6 -0.000000735 0.000001230 0.000001437 30 6 0.000000308 0.000000573 0.000000002 31 6 0.000001324 -0.000000897 -0.000000792 32 1 -0.000001054 0.000000666 0.000001255 33 1 -0.000000662 -0.000000081 0.000000809 34 1 -0.000000468 0.000001771 -0.000002445 35 1 0.000000887 -0.000000362 -0.000000620 36 1 -0.000000845 -0.000001237 -0.000001139 37 1 -0.000000603 -0.000001158 -0.000000647 38 1 -0.000000793 -0.000000938 -0.000000355 39 1 0.000000294 0.000000252 -0.000000172 40 1 0.000000588 -0.000000175 -0.000000079 41 1 0.000000475 0.000000730 0.000000869 42 1 0.000000906 0.000001074 0.000000164 43 1 0.000000429 0.000000270 -0.000000130 44 1 -0.000000618 -0.000000661 0.000000703 45 1 -0.000000312 -0.000000825 -0.000000521 46 1 0.000001116 0.000000113 -0.000000207 47 1 0.000001234 -0.000000490 -0.000000918 48 1 0.000000780 -0.000000240 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005411 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004755 RMS 0.000000705 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= -6.03D-10 DEPred=-7.32D-10 R= 8.24D-01 Trust test= 8.24D-01 RLast= 4.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00176 0.00250 0.00309 0.00365 0.00763 Eigenvalues --- 0.00965 0.01127 0.01377 0.01577 0.01631 Eigenvalues --- 0.01802 0.01879 0.02036 0.02068 0.02078 Eigenvalues --- 0.02139 0.02147 0.02183 0.02183 0.02185 Eigenvalues --- 0.02192 0.02211 0.02215 0.02218 0.02236 Eigenvalues --- 0.02243 0.02256 0.02266 0.02269 0.02358 Eigenvalues --- 0.02377 0.02485 0.02523 0.03099 0.04492 Eigenvalues --- 0.04655 0.04743 0.05223 0.05481 0.05561 Eigenvalues --- 0.05637 0.05852 0.06115 0.06476 0.07048 Eigenvalues --- 0.07165 0.08348 0.08468 0.09667 0.12723 Eigenvalues --- 0.15089 0.15437 0.15770 0.15920 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16005 Eigenvalues --- 0.16012 0.16049 0.16162 0.16680 0.18440 Eigenvalues --- 0.18999 0.19921 0.20511 0.21962 0.22176 Eigenvalues --- 0.22339 0.22874 0.22997 0.23375 0.23655 Eigenvalues --- 0.23872 0.24335 0.24596 0.24934 0.24962 Eigenvalues --- 0.25000 0.25056 0.25421 0.25871 0.26697 Eigenvalues --- 0.27801 0.28724 0.29278 0.30190 0.30390 Eigenvalues --- 0.31322 0.33021 0.33551 0.34452 0.34525 Eigenvalues --- 0.34572 0.34704 0.34801 0.34943 0.35327 Eigenvalues --- 0.35419 0.35446 0.35459 0.35478 0.35500 Eigenvalues --- 0.35665 0.35853 0.35879 0.35964 0.36137 Eigenvalues --- 0.38990 0.39603 0.41158 0.41720 0.42448 Eigenvalues --- 0.43085 0.44372 0.45531 0.46529 0.46674 Eigenvalues --- 0.46913 0.47139 0.47440 0.47704 0.47905 Eigenvalues --- 0.47971 0.48122 0.50126 0.51039 0.52322 Eigenvalues --- 0.53748 0.54428 0.56106 0.57655 0.59880 Eigenvalues --- 0.64116 0.65716 1.26608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.52120909D-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= 1.75594903D-03 Quartic linear search produced a step of -0.20037. Iteration 1 RMS(Cart)= 0.00007337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28159 -0.00000 0.00000 -0.00001 -0.00001 3.28159 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55893 0.00000 -0.00000 0.00000 0.00000 2.55894 R4 2.53339 -0.00000 0.00000 -0.00001 -0.00000 2.53338 R5 2.64612 -0.00000 -0.00000 -0.00001 -0.00001 2.64611 R6 1.84315 -0.00000 -0.00000 0.00000 0.00000 1.84316 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54772 R8 2.54370 0.00000 -0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 -0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46297 0.00000 -0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 -0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93394 0.00000 -0.00000 0.00001 0.00001 2.93394 R19 2.06292 -0.00000 -0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87903 0.00000 -0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 -0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 -0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 0.00000 2.77602 R32 2.70126 -0.00000 0.00000 -0.00000 -0.00000 2.70126 R33 2.64906 0.00000 -0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 -0.00000 -0.00000 -0.00000 2.64781 R35 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 -0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 -0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 -0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 -0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 -0.00000 0.00000 -0.00000 2.62809 R49 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56400 0.00000 -0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00001 -0.00001 1.86140 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26203 0.00000 -0.00000 0.00000 0.00000 2.26203 A6 1.78616 0.00000 -0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 -0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15025 0.00000 -0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14579 -0.00000 0.00000 -0.00000 -0.00000 2.14579 A14 2.20886 0.00000 -0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90338 0.00000 -0.00000 0.00001 0.00001 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A19 1.91286 -0.00000 0.00000 -0.00001 -0.00001 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92641 0.00000 -0.00000 0.00001 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86983 A24 1.90949 0.00000 0.00000 -0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 -0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 -0.00000 0.00000 0.00000 1.94420 A28 1.92805 0.00000 -0.00000 0.00001 0.00001 1.92806 A29 1.88479 -0.00000 0.00000 -0.00001 -0.00001 1.88479 A30 1.91133 -0.00000 -0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 -0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 0.00000 1.89005 A33 1.92156 -0.00000 0.00000 -0.00001 -0.00001 1.92155 A34 1.92839 0.00000 -0.00000 0.00001 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 -0.00000 0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 -0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 -0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 0.00000 2.16116 A42 1.92763 -0.00000 -0.00000 0.00000 -0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00001 -0.00001 2.10807 A44 2.24717 0.00000 -0.00000 0.00001 0.00001 2.24718 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20513 -0.00000 -0.00000 0.00000 0.00000 2.20513 A48 2.11604 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 -0.00000 0.00000 0.00000 2.09263 A50 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 -0.00000 0.00000 0.00000 2.09757 A53 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07661 A54 2.09111 -0.00000 -0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 -0.00000 -0.00000 0.00000 0.00000 2.09412 A58 2.09694 -0.00000 -0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 -0.00000 -0.00000 0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 -0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 -0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00001 -0.00000 2.09364 A66 2.09903 -0.00000 0.00000 -0.00001 -0.00001 2.09902 A67 2.14065 0.00000 -0.00000 0.00001 0.00001 2.14066 A68 2.04337 -0.00000 -0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 -0.00000 0.00000 0.00000 2.09477 A70 2.08550 -0.00000 0.00000 -0.00001 -0.00000 2.08549 A71 2.10291 0.00000 -0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 -0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 -0.00000 0.00000 0.00000 2.07604 A74 2.13549 -0.00000 0.00000 -0.00000 -0.00000 2.13549 A75 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 -0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 -0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05249 -0.00000 -0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 -0.00000 -0.00000 2.14699 A84 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14350 0.00000 0.00001 0.00002 0.00003 3.14353 D1 0.00004 -0.00000 0.00000 0.00000 0.00001 0.00004 D2 3.11789 -0.00000 0.00000 -0.00002 -0.00002 3.11787 D3 0.00705 0.00000 -0.00000 -0.00000 -0.00000 0.00705 D4 -3.11054 0.00000 0.00000 -0.00001 -0.00001 -3.11055 D5 1.23604 0.00000 -0.00000 0.00000 0.00000 1.23604 D6 -0.87257 -0.00000 -0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 -0.00000 -0.00000 -2.96943 D8 0.00362 0.00000 0.00001 0.00002 0.00002 0.00364 D9 3.10716 0.00000 0.00001 0.00001 0.00002 3.10718 D10 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13878 -0.00000 -0.00000 -0.00001 -0.00001 -3.13879 D12 -3.10430 0.00000 -0.00000 0.00000 0.00000 -3.10429 D13 0.04529 -0.00000 -0.00000 -0.00000 -0.00001 0.04528 D14 -1.58351 0.00000 0.00001 -0.00004 -0.00003 -1.58354 D15 2.55368 -0.00000 0.00001 -0.00006 -0.00004 2.55364 D16 0.51168 -0.00000 0.00001 -0.00006 -0.00005 0.51164 D17 1.51157 0.00000 0.00001 -0.00005 -0.00004 1.51153 D18 -0.63443 -0.00000 0.00001 -0.00006 -0.00005 -0.63448 D19 -2.67643 -0.00000 0.00001 -0.00006 -0.00005 -2.67648 D20 -0.00103 -0.00000 -0.00001 -0.00003 -0.00004 -0.00107 D21 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D22 -0.00193 0.00000 0.00001 0.00003 0.00004 -0.00189 D23 -3.13586 -0.00000 -0.00000 -0.00000 -0.00000 -3.13586 D24 0.00417 -0.00000 -0.00001 -0.00002 -0.00002 0.00415 D25 3.13741 -0.00000 -0.00000 -0.00001 -0.00001 3.13740 D26 -0.00718 0.00000 -0.00000 -0.00000 -0.00001 -0.00718 D27 -3.12470 0.00000 -0.00000 0.00002 0.00002 -3.12468 D28 0.01294 0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 -0.00000 -0.00000 0.00000 0.00000 3.13921 D30 0.90112 -0.00000 0.00000 -0.00004 -0.00004 0.90108 D31 3.01988 -0.00000 0.00000 -0.00004 -0.00003 3.01985 D32 -1.15016 -0.00000 0.00000 -0.00003 -0.00003 -1.15019 D33 3.03381 -0.00000 0.00000 -0.00003 -0.00003 3.03379 D34 -1.13061 0.00000 -0.00000 -0.00002 -0.00002 -1.13064 D35 0.98253 0.00000 0.00000 -0.00002 -0.00002 0.98251 D36 -1.16050 -0.00000 0.00000 -0.00003 -0.00003 -1.16052 D37 0.95826 0.00000 0.00000 -0.00003 -0.00002 0.95824 D38 3.07141 0.00000 0.00000 -0.00002 -0.00002 3.07139 D39 -1.04336 -0.00000 0.00000 -0.00002 -0.00002 -1.04338 D40 1.08500 -0.00000 0.00000 -0.00002 -0.00001 1.08499 D41 -3.13418 0.00000 0.00000 -0.00002 -0.00001 -3.13419 D42 3.12514 0.00000 0.00000 -0.00002 -0.00001 3.12512 D43 -1.02968 0.00000 0.00000 -0.00002 -0.00001 -1.02969 D44 1.03432 0.00000 0.00001 -0.00002 -0.00001 1.03431 D45 1.01973 -0.00000 0.00000 -0.00002 -0.00002 1.01971 D46 -3.13509 -0.00000 0.00000 -0.00002 -0.00001 -3.13511 D47 -1.07109 -0.00000 0.00000 -0.00002 -0.00002 -1.07111 D48 -0.01881 0.00000 0.00000 0.00000 0.00000 -0.01880 D49 3.14130 0.00000 0.00000 0.00001 0.00001 3.14130 D50 2.06341 -0.00000 0.00000 -0.00001 -0.00000 2.06341 D51 -1.05967 -0.00000 0.00000 -0.00000 -0.00000 -1.05967 D52 -2.11629 0.00000 0.00000 -0.00000 -0.00000 -2.11629 D53 1.04382 -0.00000 0.00000 -0.00000 0.00000 1.04382 D54 1.00297 0.00000 0.00001 -0.00005 -0.00004 1.00293 D55 3.09922 0.00000 0.00001 -0.00005 -0.00004 3.09918 D56 -1.09082 0.00000 0.00001 -0.00004 -0.00004 -1.09086 D57 -1.13505 -0.00000 0.00001 -0.00005 -0.00004 -1.13509 D58 0.96121 -0.00000 0.00001 -0.00005 -0.00005 0.96116 D59 3.05435 -0.00000 0.00001 -0.00005 -0.00004 3.05431 D60 3.08219 -0.00000 0.00001 -0.00005 -0.00004 3.08215 D61 -1.10474 -0.00000 0.00001 -0.00005 -0.00005 -1.10478 D62 0.98840 -0.00000 0.00001 -0.00005 -0.00004 0.98836 D63 2.35936 0.00000 -0.00001 0.00007 0.00007 2.35943 D64 -0.80842 -0.00000 -0.00001 0.00005 0.00004 -0.80838 D65 -1.77621 0.00000 -0.00001 0.00008 0.00007 -1.77615 D66 1.33918 -0.00000 -0.00001 0.00005 0.00004 1.33923 D67 0.29858 0.00000 -0.00001 0.00008 0.00007 0.29865 D68 -2.86921 -0.00000 -0.00001 0.00006 0.00004 -2.86916 D69 -0.01264 -0.00000 0.00000 0.00000 0.00000 -0.01264 D70 -3.13770 -0.00000 0.00000 -0.00000 0.00000 -3.13770 D71 3.10251 -0.00000 -0.00000 0.00001 0.00000 3.10251 D72 -0.02255 0.00000 -0.00000 0.00001 0.00000 -0.02254 D73 2.87326 0.00000 -0.00003 0.00008 0.00005 2.87331 D74 -0.27079 0.00000 -0.00003 0.00008 0.00005 -0.27074 D75 -0.28571 -0.00000 -0.00003 0.00009 0.00005 -0.28566 D76 2.85343 -0.00000 -0.00003 0.00009 0.00005 2.85348 D77 3.12776 -0.00000 -0.00000 0.00000 0.00000 3.12777 D78 -0.03377 0.00000 -0.00000 0.00001 0.00000 -0.03376 D79 -0.01140 -0.00000 -0.00000 0.00000 0.00000 -0.01140 D80 3.11026 0.00000 -0.00000 0.00001 0.00000 3.11026 D81 -3.13085 0.00000 0.00000 -0.00000 -0.00000 -3.13085 D82 0.00336 -0.00000 0.00000 -0.00001 -0.00000 0.00336 D83 0.00834 -0.00000 0.00000 -0.00000 -0.00000 0.00834 D84 -3.14063 -0.00000 0.00000 -0.00001 -0.00000 -3.14063 D85 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D87 -3.11563 -0.00000 0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 -0.00000 0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D90 0.00206 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D92 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 0.00000 0.00000 -0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D95 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 0.00000 3.13943 D97 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 0.00000 -0.00000 0.00000 0.00000 -3.13437 D99 3.13846 -0.00000 -0.00000 0.00000 0.00000 3.13847 D100 0.00430 0.00000 -0.00000 0.00000 0.00000 0.00430 D101 -3.12461 -0.00000 -0.00000 0.00000 0.00000 -3.12461 D102 0.01295 -0.00000 -0.00000 0.00000 0.00000 0.01295 D103 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 -0.00000 0.00000 -0.00000 3.13704 D105 -0.01441 0.00000 0.00000 -0.00001 -0.00000 -0.01442 D106 3.12400 -0.00000 0.00000 -0.00001 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 -0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 -0.00000 0.00000 0.00000 0.00436 D112 -3.13718 0.00000 -0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 -0.00000 0.00000 0.00000 3.13848 D122 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 D123 -0.00403 -0.00000 -0.00000 0.00000 0.00000 -0.00403 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000417 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.603593D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961787 7.972970 6.685682 2 9 0 -2.018492 10.802734 2.800175 3 9 0 2.366594 9.395214 -0.054823 4 8 0 1.083362 8.432569 4.455566 5 7 0 1.115328 11.190441 5.099055 6 7 0 2.097024 10.918129 5.982088 7 7 0 2.730065 12.575604 4.579106 8 7 0 -0.484696 7.382124 6.489049 9 7 0 3.758536 4.215885 11.982144 10 6 0 3.039227 11.773498 5.629266 11 6 0 1.511149 12.175267 4.271195 12 6 0 -0.112710 10.433341 5.106646 13 6 0 -0.057045 9.194294 4.172752 14 6 0 -1.349054 8.335056 4.371641 15 6 0 -1.352196 7.108868 3.451830 16 6 0 -1.469137 7.889815 5.802135 17 6 0 -2.181900 7.279916 8.045562 18 6 0 -0.861548 7.036553 7.767936 19 6 0 2.977818 4.698307 11.269382 20 6 0 0.125552 6.445506 8.681325 21 6 0 -0.111922 6.374134 10.061041 22 6 0 0.817366 5.800532 10.912220 23 6 0 2.015292 5.290127 10.393826 24 6 0 2.267888 5.364787 9.018330 25 6 0 1.329347 5.937706 8.175095 26 6 0 0.056482 9.651383 2.723858 27 6 0 1.173932 9.306744 1.963465 28 6 0 1.281494 9.742302 0.651801 29 6 0 0.308431 10.522355 0.047129 30 6 0 -0.810978 10.873878 0.793770 31 6 0 -0.916152 10.437343 2.103750 32 1 0 3.982991 11.823810 6.155225 33 1 0 0.886136 12.564618 3.479445 34 1 0 0.931521 8.013617 5.323173 35 1 0 -2.212473 8.963234 4.133954 36 1 0 -2.731948 7.071880 8.951976 37 1 0 -1.024061 6.787007 10.479753 38 1 0 0.627608 5.751922 11.979082 39 1 0 3.196248 4.971273 8.618315 40 1 0 1.519984 5.990449 7.109049 41 1 0 1.954609 8.701576 2.407170 42 1 0 0.428307 10.844596 -0.981041 43 1 0 -1.604674 11.481736 0.373483 44 1 0 -0.937382 11.088954 4.820664 45 1 0 -0.265820 10.108330 6.137472 46 1 0 -0.463425 6.500626 3.634173 47 1 0 -2.239536 6.496782 3.633192 48 1 0 -1.354715 7.415218 2.402883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898422 0.000000 3 F 8.709123 5.418589 0.000000 4 O 4.641969 4.240224 4.787168 0.000000 5 N 5.430688 3.905893 5.599193 2.832130 0.000000 6 N 5.895810 5.203399 6.231872 3.088007 1.348194 7 N 7.617026 5.371821 5.632077 4.460004 2.190068 8 N 2.554162 5.259362 7.416512 2.774400 4.358375 9 N 9.345102 12.691303 13.177690 9.032517 10.149280 10 C 7.181379 5.875940 6.198188 4.045342 2.079054 11 C 6.595166 4.062772 5.212956 3.771576 1.346072 12 C 4.082159 3.014675 5.819400 2.420245 1.442684 13 C 4.030381 2.884151 4.877170 1.400263 2.493411 14 C 2.843730 3.001181 5.875675 2.435815 3.841293 15 C 3.714196 3.809626 5.599410 2.948154 5.045915 16 C 1.736541 4.218845 7.161216 2.936508 4.250637 17 C 1.714007 6.320683 9.527829 4.987847 5.903035 18 C 2.541486 6.340448 8.785200 4.086971 5.318435 19 C 8.186124 11.573876 12.274859 7.997611 9.148202 20 C 3.980880 7.626945 9.489117 4.766851 6.027166 21 C 4.697984 8.715944 10.844384 6.089927 7.023123 22 C 6.071665 9.943309 11.644650 6.977590 7.933019 23 C 6.761604 10.213901 11.231626 6.782800 7.978611 24 C 6.292326 9.306437 9.928554 5.624341 7.115290 25 C 4.977397 7.985379 8.986756 4.485504 6.090899 26 C 5.255765 2.374227 3.622610 2.353466 3.021824 27 C 6.417356 3.623485 2.346008 2.642528 3.658371 28 C 7.585756 4.077982 1.340608 4.027814 4.680042 29 C 7.827137 3.615584 2.348803 4.939842 5.159397 30 C 6.910562 2.342821 3.606040 4.791373 4.727192 31 C 5.590336 1.354131 4.064714 3.680790 3.696745 32 H 7.958661 6.951026 6.861159 4.774642 3.120920 33 H 6.794829 3.464464 4.972719 4.250358 2.136359 34 H 4.125036 4.779881 5.735075 0.975356 3.190020 35 H 2.837853 2.280429 6.220958 3.353740 4.118997 36 H 2.449669 7.230003 10.607329 6.051922 6.827084 37 H 4.422247 8.723009 11.369986 6.590899 7.274554 38 H 6.770295 10.805780 12.693010 7.999804 8.783514 39 H 7.118051 9.749370 9.771535 5.811484 7.442679 40 H 4.918932 7.365140 7.976856 3.632569 5.589610 41 H 6.558009 4.511636 2.590805 2.242178 3.760996 42 H 8.861016 4.504017 2.591437 5.983616 6.128554 43 H 7.348268 2.553649 4.506439 5.760760 5.460247 44 H 4.157627 2.309350 6.128245 3.357541 2.073986 45 H 3.482604 3.832963 6.766288 2.730801 2.038834 46 H 4.209669 4.649937 5.476892 2.607612 5.160689 47 H 3.466766 4.391355 6.574101 3.932584 5.952672 48 H 4.608267 3.474724 4.879431 3.345554 5.255737 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407450 6.399594 0.000000 9 N 9.147752 11.213724 7.629166 0.000000 10 C 1.320563 1.357126 5.695738 9.899191 0.000000 11 C 2.202453 1.319407 5.645927 11.307574 2.083458 12 C 2.425767 3.598467 3.370361 10.045684 3.464659 13 C 3.299290 4.400723 2.971880 10.016476 4.284930 14 C 4.597962 5.887656 2.477622 10.048621 5.715025 15 C 5.727983 6.915259 3.170477 10.356407 6.766432 16 C 4.681941 6.409814 1.303351 8.889254 5.953002 17 C 5.983620 8.011743 2.305143 7.757174 7.300064 18 C 5.197022 7.331399 1.377312 6.860094 6.498354 19 C 8.210814 10.337939 6.484093 1.162015 9.048371 20 C 5.583632 7.822390 2.460840 5.391213 6.796475 21 C 6.493473 8.751385 3.730165 4.830022 7.663127 22 C 7.220355 9.469337 4.874551 3.508037 8.277838 23 C 7.151539 9.348799 5.086617 2.591457 8.110708 24 C 6.331474 8.480342 4.247780 3.510868 7.290562 25 C 5.495745 7.678205 2.867027 4.833141 6.592527 26 C 4.047780 4.375050 4.429342 11.356306 4.673493 27 C 4.426962 4.466383 5.190002 11.531303 4.796071 28 C 5.519023 5.054670 6.539368 12.847322 5.656018 29 C 6.211234 5.533440 7.210300 13.932672 6.338995 30 C 5.947863 5.455606 6.688423 13.798153 6.246233 31 C 4.934763 4.898413 5.362030 12.575449 5.464394 32 H 2.099310 2.149225 6.308742 9.585608 1.081598 33 H 3.231160 2.146963 6.147775 12.257565 3.143788 34 H 3.198243 4.959851 1.940031 8.170476 4.321207 35 H 5.080254 6.138083 3.321385 10.944604 6.141165 36 H 6.850754 8.902053 3.348492 7.711355 8.151814 37 H 6.858304 9.078489 4.070725 5.633922 8.056218 38 H 8.050640 10.283122 5.833973 3.487424 9.077194 39 H 6.597203 8.623131 4.888285 3.493153 7.431645 40 H 5.087735 7.157456 2.517916 5.648650 6.159669 41 H 4.208733 4.508518 4.934866 10.726402 4.582031 42 H 7.160669 6.261766 8.283992 14.935675 7.167700 43 H 6.743639 6.137897 7.447235 14.707740 7.019559 44 H 3.253568 3.964675 4.090112 10.980779 4.115320 45 H 2.502589 4.182257 2.757482 9.223694 3.735559 46 H 5.619870 6.927960 2.987944 9.629829 6.637179 47 H 6.623547 7.908462 3.466874 10.530163 7.726150 48 H 6.082401 6.931880 4.177892 11.320040 6.979319 11 12 13 14 15 11 C 0.000000 12 C 2.523729 0.000000 13 C 3.369737 1.552577 0.000000 14 C 4.789371 2.543929 1.564331 0.000000 15 C 5.876947 3.914953 2.558543 1.532840 0.000000 16 C 5.439760 2.965320 2.520031 1.502988 2.479412 17 C 7.200620 4.781513 4.814406 3.912116 4.671192 18 C 6.653065 4.379656 4.269475 3.668595 4.344506 19 C 10.345563 8.967792 8.932326 8.917769 9.256022 20 C 7.362017 5.360777 5.283598 4.931353 5.474615 21 C 8.355228 6.404935 6.529031 6.143694 6.764597 22 C 9.231566 7.485496 7.596225 7.341414 7.878843 23 C 9.227455 7.676934 7.631438 7.540366 7.927111 24 C 8.336101 6.830722 6.599247 6.595187 6.865329 25 C 7.360751 5.630776 5.342863 5.233295 5.556214 26 C 3.298530 2.513517 1.523521 2.534450 2.996448 27 C 3.696993 3.578304 2.531581 3.620628 3.664316 28 C 4.367159 4.718791 3.806455 4.768368 4.659556 29 C 4.692694 5.077794 4.349493 5.121810 5.099173 30 C 4.379312 4.391190 3.847979 4.419989 4.640420 31 C 3.689172 3.108523 2.562032 3.122554 3.617486 32 H 3.127793 4.450583 5.212143 6.616893 7.615985 33 H 1.081251 2.861436 3.567822 4.866341 5.897126 34 H 4.331508 2.644309 1.922167 2.491938 3.088018 35 H 4.919488 2.741596 2.168125 1.093890 2.155004 36 H 8.121462 5.739894 5.873731 4.948482 5.670686 37 H 8.602723 6.557179 6.819707 6.309605 7.042937 38 H 10.072315 8.348301 8.559056 8.273628 8.858608 39 H 8.581057 7.288019 6.941242 7.071707 7.207650 40 H 6.804812 5.139513 4.623145 4.606730 4.782836 41 H 3.967087 3.815756 2.721545 3.861046 3.816149 42 H 5.525325 6.125501 5.433291 6.173168 6.064338 43 H 5.038006 5.072270 4.697020 5.094331 5.353685 44 H 2.734465 1.091649 2.187355 2.820469 4.229286 45 H 3.303459 1.091640 2.176964 2.726912 4.170090 46 H 6.042044 4.213956 2.776879 2.166410 1.092301 47 H 6.835195 4.710727 3.511547 2.171985 1.093121 48 H 5.861898 4.238158 2.825155 2.173049 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431661 0.000000 18 C 2.227463 1.370996 0.000000 19 C 7.736403 6.609116 5.698092 0.000000 20 C 3.594273 2.534714 1.469008 4.229203 0.000000 21 C 4.719915 3.027773 2.501813 3.716850 1.401821 22 C 5.975464 4.404760 3.772668 2.451534 2.423116 23 C 6.323231 5.204808 4.268666 1.429443 2.799763 24 C 5.539407 4.941115 3.761870 2.452638 2.423041 25 C 4.156101 3.761272 2.484606 3.718626 1.401161 26 C 3.860884 6.241374 5.755244 10.300153 6.765637 27 C 4.871231 7.236128 6.556587 10.540009 7.376682 28 C 6.125653 8.527963 7.909051 11.876550 8.756616 29 C 6.573440 8.982766 8.551639 12.922234 9.550052 30 C 5.866986 8.208805 7.960314 12.736997 9.094014 31 C 4.524792 6.846648 6.606917 11.493840 7.764304 32 H 6.732510 7.888360 6.999159 8.828236 7.084290 33 H 5.726778 7.628259 7.211453 11.266637 8.067316 34 H 2.451099 4.200370 3.185376 7.108869 3.792855 35 H 2.118397 4.258541 4.329310 9.800156 5.699465 36 H 3.490732 1.080471 2.213954 6.603457 2.937840 37 H 4.826427 2.740226 2.728120 4.582708 2.161615 38 H 6.864517 5.069584 4.647753 2.671566 3.407098 39 H 6.181794 5.880677 4.631872 2.674020 3.406832 40 H 3.774977 4.030351 2.683311 4.593831 2.150248 41 H 4.889456 7.136056 6.280196 9.778135 6.913778 42 H 7.638226 10.049860 9.628578 13.940937 10.620969 43 H 6.510801 8.766372 8.659666 13.628454 9.868006 44 H 3.388294 5.143691 5.011398 9.887119 6.131569 45 H 2.546023 3.913067 3.528330 8.131792 4.476678 46 H 2.764301 4.798000 4.187328 8.566617 5.081700 47 H 2.690421 4.481699 4.391618 9.421608 5.574937 48 H 3.434130 5.704592 5.400962 10.235588 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401525 0.000000 24 C 2.787386 2.425017 1.400489 0.000000 25 C 2.413403 2.787974 2.410943 1.385692 0.000000 26 C 8.037598 9.080599 9.038025 7.930044 6.717705 27 C 8.707718 9.617738 9.376145 8.155176 7.068162 28 C 10.090588 11.001326 10.736265 9.493915 8.430729 29 C 10.847251 11.857691 11.719374 10.531971 9.387497 30 C 10.325632 11.435619 11.459806 10.366913 9.134043 31 C 8.970782 10.104170 10.188845 9.147697 7.883541 32 H 7.856378 8.302413 8.032844 7.270345 6.765199 33 H 9.090414 10.050061 10.099598 9.188365 8.133973 34 H 5.120944 6.012340 5.856917 4.738815 3.549807 35 H 6.800449 8.070161 8.399506 7.541856 6.166776 36 H 2.929405 4.249296 5.271609 5.283647 4.287658 37 H 1.085257 2.133311 3.389056 3.872389 3.401660 38 H 2.147774 1.084695 2.156839 3.406823 3.872631 39 H 3.872139 3.407162 2.156100 1.084766 2.148431 40 H 3.394788 3.872190 3.394929 2.143868 1.084241 41 H 8.262523 9.057884 8.684949 7.412135 6.426421 42 H 11.924951 12.924535 12.757674 11.549882 10.427092 43 H 11.052813 12.215046 12.322640 11.275956 10.010489 44 H 7.097356 8.255519 8.567660 7.788468 6.551764 45 H 5.418699 6.521398 6.821664 6.100838 4.908214 46 H 6.437716 7.422973 7.300839 6.143236 4.914354 47 H 6.771929 7.925507 8.078722 7.113227 5.803307 48 H 7.827884 8.929388 8.929061 7.816116 6.534957 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408805 1.386269 0.000000 29 C 2.826119 2.428815 1.385987 0.000000 30 C 2.443813 2.786389 2.383078 1.390726 0.000000 31 C 1.395810 2.380418 2.724131 2.395104 1.384800 32 H 5.648999 5.638908 6.474445 7.246034 7.254634 33 H 3.121887 3.604826 4.014642 4.035514 3.598840 34 H 3.194434 3.608127 4.993250 5.875257 5.633195 35 H 2.758637 4.036925 4.994011 5.048560 4.095312 36 H 7.295110 8.312027 9.598530 10.022274 9.203349 37 H 8.338234 9.149176 10.518460 11.161004 10.515046 38 H 10.059381 10.641795 12.027385 12.854197 12.386087 39 H 8.155132 8.195920 9.481263 10.612221 10.588773 40 H 5.896963 6.131444 7.471903 8.478015 8.316490 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146893 1.084132 2.164865 43 H 3.410850 3.870308 3.381280 2.164923 1.084475 44 H 2.729648 3.974608 4.910836 4.965856 4.034614 45 H 3.459110 4.487512 5.711458 6.131350 5.425718 46 H 3.320579 3.653287 4.737906 5.443983 5.226281 47 H 4.006257 4.726060 5.640900 5.962988 5.409442 48 H 2.663632 3.188263 3.928258 4.239096 3.853210 31 32 33 34 35 31 C 0.000000 32 H 6.506792 0.000000 33 H 3.109031 4.159220 0.000000 34 H 4.433173 4.951904 4.910499 0.000000 35 H 2.824035 7.117036 4.795803 3.492952 0.000000 36 H 7.843574 8.688674 8.556243 5.241763 5.201962 37 H 9.137507 8.315137 9.275449 5.649708 6.813036 38 H 11.038955 9.057799 10.896031 7.036245 8.940057 39 H 9.446127 7.324141 9.455342 5.024222 8.080812 40 H 7.124791 6.403458 7.536278 2.762037 5.623155 41 H 3.368416 5.283048 4.149037 3.165924 4.518277 42 H 3.389596 8.032492 4.802502 6.928981 6.056106 43 H 2.135098 8.047829 4.125987 6.554354 4.566554 44 H 2.794042 5.150838 2.702160 3.633595 2.572181 45 H 4.099036 4.582094 3.798087 2.546474 3.019070 46 H 4.247929 7.379878 6.214278 2.662280 3.061599 47 H 4.429285 8.570747 6.827305 3.900310 2.516919 48 H 3.068397 7.874444 5.718105 3.756734 2.475623 36 37 38 39 40 36 H 0.000000 37 H 2.309141 0.000000 38 H 4.710868 2.459146 0.000000 39 H 6.298205 4.957101 4.301404 0.000000 40 H 4.758654 4.297478 4.956859 2.475170 0.000000 41 H 8.213051 8.815025 10.103608 7.350861 5.444885 42 H 11.085369 12.244313 13.926228 11.589006 9.497581 43 H 9.711236 11.158597 13.134069 11.550422 9.235018 44 H 6.035320 7.109117 9.065100 8.302715 6.104924 45 H 4.819050 5.519196 7.341724 6.673069 4.592385 46 H 5.809608 6.874467 8.449166 6.369757 4.033479 47 H 5.372398 6.959670 8.856026 7.531691 5.145089 48 H 6.701139 8.108009 9.919664 8.081815 5.695775 41 42 43 44 45 41 H 0.000000 42 H 4.289767 0.000000 43 H 4.953148 2.524618 0.000000 44 H 4.459613 5.965283 4.514087 0.000000 45 H 4.563378 7.190072 6.074730 1.773866 0.000000 46 H 3.492364 6.400426 6.061848 4.762893 4.395575 47 H 4.894395 6.878373 5.989868 4.918713 4.817702 48 H 3.550545 5.137192 4.551650 4.417711 4.731353 46 47 48 46 H 0.000000 47 H 1.776115 0.000000 48 H 1.773965 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311367 0.0724235 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0228272708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000009 -0.000024 0.000026 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 5 cycles NFock= 5 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 0.000000948 -0.000000456 -0.000000946 2 9 -0.000000061 -0.000000210 0.000000391 3 9 0.000000418 0.000001545 0.000000980 4 8 -0.000001482 0.000000060 0.000002798 5 7 0.000001346 -0.000000964 0.000001062 6 7 -0.000001635 0.000000324 0.000000902 7 7 -0.000001888 0.000001156 0.000001031 8 7 0.000001595 -0.000000812 0.000000811 9 7 0.000000039 -0.000000225 0.000000455 10 6 -0.000001534 0.000000145 0.000000651 11 6 0.000000621 0.000002347 0.000000078 12 6 -0.000001694 0.000001514 0.000001312 13 6 0.000001918 -0.000002676 0.000000029 14 6 0.000000008 0.000000353 0.000000361 15 6 0.000000972 0.000000200 -0.000001296 16 6 -0.000001615 -0.000000541 -0.000001106 17 6 -0.000000481 -0.000002169 0.000000181 18 6 -0.000000332 0.000000372 -0.000002025 19 6 -0.000000842 0.000000095 -0.000000762 20 6 -0.000000278 -0.000000553 -0.000000392 21 6 -0.000000289 -0.000000822 0.000000857 22 6 -0.000001476 -0.000000248 0.000000060 23 6 0.000000383 -0.000000495 -0.000000557 24 6 0.000000606 -0.000000231 -0.000000123 25 6 0.000000365 -0.000000430 -0.000000390 26 6 -0.000000750 0.000001264 -0.000000002 27 6 0.000000578 0.000000870 -0.000000250 28 6 0.000001985 0.000000344 -0.000000192 29 6 -0.000000252 0.000001311 0.000000726 30 6 0.000000603 0.000000483 -0.000000419 31 6 0.000000900 -0.000000957 0.000000163 32 1 -0.000001189 0.000000768 0.000001265 33 1 -0.000000531 0.000000149 0.000000747 34 1 0.000000650 0.000001259 -0.000002341 35 1 0.000000310 -0.000000580 -0.000000691 36 1 -0.000000628 -0.000001347 -0.000000943 37 1 -0.000000610 -0.000001165 -0.000000592 38 1 -0.000000822 -0.000000877 -0.000000338 39 1 0.000000264 0.000000251 -0.000000162 40 1 0.000000397 0.000000027 -0.000000154 41 1 0.000000517 0.000000907 0.000000338 42 1 0.000000760 0.000001055 0.000000258 43 1 0.000000367 0.000000266 -0.000000008 44 1 -0.000000465 -0.000000299 0.000000338 45 1 -0.000000482 -0.000000528 -0.000000353 46 1 0.000000896 -0.000000083 -0.000000262 47 1 0.000001012 -0.000000315 -0.000000808 48 1 0.000000875 -0.000000081 -0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002798 RMS 0.000000926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002666 RMS 0.000000397 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= -3.43D-10 DEPred=-3.60D-10 R= 9.51D-01 Trust test= 9.51D-01 RLast= 2.73D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00241 0.00309 0.00369 0.00762 Eigenvalues --- 0.00966 0.01126 0.01354 0.01545 0.01628 Eigenvalues --- 0.01802 0.01877 0.02039 0.02070 0.02078 Eigenvalues --- 0.02139 0.02148 0.02183 0.02184 0.02185 Eigenvalues --- 0.02192 0.02212 0.02215 0.02218 0.02236 Eigenvalues --- 0.02243 0.02257 0.02266 0.02269 0.02342 Eigenvalues --- 0.02376 0.02481 0.02525 0.03123 0.04532 Eigenvalues --- 0.04618 0.04844 0.05229 0.05491 0.05568 Eigenvalues --- 0.05652 0.05899 0.06358 0.06567 0.07073 Eigenvalues --- 0.07305 0.08338 0.08477 0.09626 0.12738 Eigenvalues --- 0.14985 0.15429 0.15780 0.15920 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16014 0.16053 0.16150 0.16672 0.18583 Eigenvalues --- 0.19000 0.20017 0.20568 0.21942 0.22077 Eigenvalues --- 0.22358 0.22932 0.23051 0.23371 0.23678 Eigenvalues --- 0.23882 0.24548 0.24778 0.24917 0.24956 Eigenvalues --- 0.24997 0.25056 0.25263 0.25871 0.26754 Eigenvalues --- 0.27653 0.29163 0.29881 0.30098 0.30577 Eigenvalues --- 0.31258 0.33202 0.33580 0.34452 0.34529 Eigenvalues --- 0.34574 0.34704 0.34797 0.34967 0.35328 Eigenvalues --- 0.35419 0.35445 0.35459 0.35479 0.35501 Eigenvalues --- 0.35671 0.35846 0.35890 0.35974 0.36200 Eigenvalues --- 0.38909 0.39720 0.41091 0.41723 0.42426 Eigenvalues --- 0.42979 0.44424 0.45533 0.46092 0.46600 Eigenvalues --- 0.46862 0.46952 0.47501 0.47755 0.47905 Eigenvalues --- 0.48111 0.48370 0.50191 0.50850 0.52357 Eigenvalues --- 0.53654 0.54410 0.56081 0.57307 0.59539 Eigenvalues --- 0.63629 0.64954 1.26592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.12268180D-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= 2.10680182D-03 Quartic linear search produced a step of -0.08673. Iteration 1 RMS(Cart)= 0.00004021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28159 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23900 R3 2.55894 0.00000 -0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00001 -0.00000 2.64611 R6 1.84316 -0.00000 -0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54772 R8 2.54371 0.00000 -0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 -0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 -0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 -0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93394 0.00000 -0.00000 0.00001 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 -0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 -0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 -0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 -0.00000 0.00000 0.00000 2.77602 R32 2.70126 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 -0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 -0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61858 R41 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 -0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 -0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 -0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 -0.00000 0.00000 0.00000 1.56401 A2 1.86140 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26203 0.00000 -0.00000 0.00000 0.00000 2.26203 A6 1.78616 -0.00000 -0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 -0.00000 0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 -0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 -0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14579 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 -0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 -0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92708 0.00000 -0.00000 0.00000 0.00000 1.92708 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A23 1.86983 0.00000 0.00000 0.00001 0.00001 1.86984 A24 1.90949 0.00000 -0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 -0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 -0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 -0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 -0.00000 0.00000 0.00000 1.92806 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 0.00000 -0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 -0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 -0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 -0.00000 0.00000 0.00000 2.13975 A41 2.16116 0.00000 -0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 0.00000 -0.00000 0.00000 0.00000 2.24718 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 -0.00000 0.00000 0.00000 2.08798 A47 2.20513 -0.00000 -0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 -0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 -0.00000 -0.00000 -0.00000 2.09757 A53 2.07661 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 -0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 -0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 -0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 -0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 0.00000 2.10045 A63 2.10818 -0.00000 -0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 0.00000 -0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 -0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 -0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 -0.00000 -0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 -0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 -0.00000 0.00000 0.00000 2.07604 A74 2.13549 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.050927D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972961 6.685673 2 9 0 -2.018491 10.802723 2.800187 3 9 0 2.366583 9.395227 -0.054843 4 8 0 1.083376 8.432575 4.455567 5 7 0 1.115329 11.190449 5.099054 6 7 0 2.097021 10.918144 5.982090 7 7 0 2.730045 12.575646 4.579132 8 7 0 -0.484683 7.382122 6.489048 9 7 0 3.758512 4.215866 11.982160 10 6 0 3.039213 11.773532 5.629283 11 6 0 1.511139 12.175293 4.271206 12 6 0 -0.112706 10.433344 5.106643 13 6 0 -0.057031 9.194292 4.172751 14 6 0 -1.349038 8.335052 4.371638 15 6 0 -1.352173 7.108865 3.451825 16 6 0 -1.469125 7.889810 5.802130 17 6 0 -2.181896 7.279899 8.045553 18 6 0 -0.861541 7.036547 7.767931 19 6 0 2.977801 4.698290 11.269392 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111893 6.374196 10.061048 22 6 0 0.817388 5.800591 10.912232 23 6 0 2.015282 5.290114 10.393832 24 6 0 2.267854 5.364707 9.018328 25 6 0 1.329319 5.937630 8.175088 26 6 0 0.056488 9.651383 2.723854 27 6 0 1.173934 9.306750 1.963453 28 6 0 1.281486 9.742309 0.651788 29 6 0 0.308415 10.522358 0.047125 30 6 0 -0.810992 10.873874 0.793772 31 6 0 -0.916155 10.437337 2.103753 32 1 0 3.982972 11.823852 6.155249 33 1 0 0.886124 12.564639 3.479455 34 1 0 0.931537 8.013624 5.323173 35 1 0 -2.212458 8.963228 4.133946 36 1 0 -2.731948 7.071850 8.951961 37 1 0 -1.024006 6.787129 10.479760 38 1 0 0.627651 5.752034 11.979099 39 1 0 3.196189 4.971137 8.618309 40 1 0 1.519935 5.990322 7.109036 41 1 0 1.954617 8.701585 2.407153 42 1 0 0.428282 10.844600 -0.981046 43 1 0 -1.604693 11.481728 0.373491 44 1 0 -0.937381 11.088951 4.820660 45 1 0 -0.265817 10.108330 6.137468 46 1 0 -0.463403 6.500623 3.634174 47 1 0 -2.239514 6.496778 3.633180 48 1 0 -1.354686 7.415214 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898402 0.000000 3 F 8.709122 5.418589 0.000000 4 O 4.641969 4.240220 4.787182 0.000000 5 N 5.430689 3.905886 5.599206 2.832131 0.000000 6 N 5.895809 5.203390 6.231894 3.088009 1.348193 7 N 7.617024 5.371824 5.632130 4.460025 2.190068 8 N 2.554162 5.259351 7.416523 2.774402 4.358380 9 N 9.345095 12.691299 13.177734 9.032529 10.149305 10 C 7.181377 5.875936 6.198230 4.045355 2.079053 11 C 6.595166 4.062774 5.212989 3.771592 1.346074 12 C 4.082159 3.014663 5.819407 2.420245 1.442684 13 C 4.030381 2.884147 4.877174 1.400260 2.493413 14 C 2.843729 3.001170 5.875673 2.435815 3.841293 15 C 3.714197 3.809619 5.599403 2.948154 5.045915 16 C 1.736539 4.218830 7.161220 2.936510 4.250640 17 C 1.714008 6.320669 9.527837 4.987852 5.903047 18 C 2.541484 6.340433 8.785212 4.086974 5.318442 19 C 8.186118 11.573870 12.274897 7.997621 9.148225 20 C 3.980877 7.626933 9.489136 4.766856 6.027177 21 C 4.697982 8.715909 10.844387 6.089911 7.023088 22 C 6.071661 9.943279 11.644661 6.977579 7.932993 23 C 6.761598 10.213893 11.231659 6.782809 7.978631 24 C 6.292321 9.306452 9.928608 5.624374 7.115357 25 C 4.977391 7.985395 8.986805 4.485541 6.090968 26 C 5.255761 2.374225 3.622611 2.353470 3.021827 27 C 6.417356 3.623484 2.346008 2.642540 3.658381 28 C 7.585752 4.077983 1.340607 4.027826 4.680053 29 C 7.827126 3.615584 2.348803 4.939851 5.159403 30 C 6.910547 2.342822 3.606040 4.791379 4.727196 31 C 5.590323 1.354131 4.064713 3.680791 3.696746 32 H 7.958658 6.951022 6.861208 4.774655 3.120918 33 H 6.794828 3.464469 4.972745 4.250371 2.136359 34 H 4.125039 4.779874 5.735088 0.975354 3.190020 35 H 2.837854 2.280412 6.220947 3.353737 4.118994 36 H 2.449670 7.229991 10.607338 6.051928 6.827100 37 H 4.422245 8.722949 11.369966 6.590862 7.274475 38 H 6.770293 10.805737 12.693010 7.999783 8.783463 39 H 7.118045 9.749401 9.771611 5.811536 7.442781 40 H 4.918925 7.365178 7.976926 3.632641 5.589728 41 H 6.558014 4.511634 2.590807 2.242192 3.761008 42 H 8.861004 4.504018 2.591437 5.983626 6.128561 43 H 7.348249 2.553651 4.506438 5.760764 5.460248 44 H 4.157625 2.309336 6.128246 3.357542 2.073987 45 H 3.482604 3.832948 6.766295 2.730800 2.038835 46 H 4.209666 4.649935 5.476897 2.607615 5.160692 47 H 3.466770 4.391343 6.574089 3.932586 5.952672 48 H 4.608271 3.474724 4.879414 3.345550 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407454 6.399605 0.000000 9 N 9.147782 11.213764 7.629165 0.000000 10 C 1.320563 1.357126 5.695746 9.899230 0.000000 11 C 2.202454 1.319406 5.645938 11.307607 2.083457 12 C 2.425765 3.598467 3.370365 10.045700 3.464658 13 C 3.299290 4.400738 2.971881 10.016485 4.284938 14 C 4.597961 5.887666 2.477622 10.048622 5.715030 15 C 5.727984 6.915275 3.170479 10.356407 6.766441 16 C 4.681944 6.409822 1.303353 8.889253 5.953007 17 C 5.983631 8.011753 2.305145 7.757165 7.300074 18 C 5.197029 7.331409 1.377311 6.860092 6.498363 19 C 8.210842 10.337974 6.484091 1.162016 9.048406 20 C 5.583645 7.822407 2.460839 5.391210 6.796491 21 C 6.493432 8.751343 3.730157 4.830020 7.663083 22 C 7.220326 9.469308 4.874545 3.508035 8.277806 23 C 7.151564 9.348829 5.086616 2.591456 8.110738 24 C 6.331555 8.480432 4.247786 3.510868 7.290655 25 C 5.495829 7.678294 2.867036 4.833140 6.592618 26 C 4.047785 4.375074 4.429345 11.356322 4.673508 27 C 4.426977 4.466423 5.190011 11.531333 4.796101 28 C 5.519041 5.054716 6.539376 12.847356 5.656053 29 C 6.211246 5.533477 7.210302 13.932698 6.339021 30 C 5.947869 5.455632 6.688420 13.798168 6.246249 31 C 4.934765 4.898432 5.362025 12.575458 5.464404 32 H 2.099310 2.149225 6.308750 9.585651 1.081598 33 H 3.231160 2.146963 6.147783 12.257594 3.143788 34 H 3.198244 4.959867 1.940035 8.170487 4.321216 35 H 5.080250 6.138085 3.321386 10.944605 6.141163 36 H 6.850771 8.902066 3.348494 7.711343 8.151828 37 H 6.858216 9.078395 4.070709 5.633922 8.056121 38 H 8.050582 10.283057 5.833964 3.487421 9.077127 39 H 6.597326 8.623271 4.888294 3.493155 7.431789 40 H 5.087874 7.157603 2.517933 5.648651 6.159821 41 H 4.208752 4.508562 4.934879 10.726438 4.582066 42 H 7.160682 6.261806 8.283995 14.935704 7.167728 43 H 6.743642 6.137917 7.447230 14.707751 7.019571 44 H 3.253567 3.964671 4.090114 10.980792 4.115316 45 H 2.502587 4.182254 2.757485 9.223708 3.735555 46 H 5.619874 6.927984 2.987942 9.629826 6.637195 47 H 6.623548 7.908475 3.466878 10.530163 7.726158 48 H 6.082398 6.931895 4.177893 11.320039 6.979325 11 12 13 14 15 11 C 0.000000 12 C 2.523731 0.000000 13 C 3.369750 1.552579 0.000000 14 C 4.789379 2.543929 1.564331 0.000000 15 C 5.876958 3.914954 2.558542 1.532841 0.000000 16 C 5.439768 2.965323 2.520032 1.502987 2.479413 17 C 7.200631 4.781522 4.814411 3.912117 4.671192 18 C 6.653075 4.379662 4.269476 3.668593 4.344505 19 C 10.345592 8.967807 8.932333 8.917768 9.256020 20 C 7.362032 5.360786 5.283601 4.931352 5.474615 21 C 8.355192 6.404905 6.529012 6.143686 6.764604 22 C 9.231540 7.485475 7.596211 7.341408 7.878849 23 C 9.227480 7.676947 7.631444 7.540366 7.927110 24 C 8.336178 6.830771 6.599275 6.595194 6.865322 25 C 7.360829 5.630829 5.342895 5.233304 5.556205 26 C 3.298550 2.513518 1.523522 2.534447 2.996442 27 C 3.697022 3.578310 2.531585 3.620627 3.664310 28 C 4.367190 4.718796 3.806459 4.768365 4.659548 29 C 4.692719 5.077794 4.349494 5.121803 5.099164 30 C 4.379330 4.391187 3.847979 4.419981 4.640410 31 C 3.689187 3.108519 2.562031 3.122545 3.617476 32 H 3.127793 4.450581 5.212150 6.616897 7.615995 33 H 1.081251 2.861437 3.567834 4.866348 5.897136 34 H 4.331520 2.644309 1.922164 2.491938 3.088019 35 H 4.919490 2.741594 2.168123 1.093890 2.155004 36 H 8.121477 5.739908 5.873738 4.948483 5.670684 37 H 8.602640 6.557114 6.819666 6.309586 7.042946 38 H 10.072260 8.348260 8.559031 8.273618 8.858618 39 H 8.581175 7.288093 6.941288 7.071721 7.207638 40 H 6.804941 5.139605 4.623205 4.606747 4.782817 41 H 3.967117 3.815765 2.721548 3.861046 3.816144 42 H 5.525349 6.125501 5.433293 6.173162 6.064329 43 H 5.038019 5.072264 4.697020 5.094321 5.353675 44 H 2.734464 1.091648 2.187358 2.820468 4.229285 45 H 3.303459 1.091639 2.176963 2.726910 4.170089 46 H 6.042062 4.213959 2.776879 2.166410 1.092301 47 H 6.835204 4.710728 3.511545 2.171985 1.093121 48 H 5.861908 4.238156 2.825151 2.173051 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469008 4.229201 0.000000 21 C 4.719909 3.027776 2.501813 3.716849 1.401822 22 C 5.975459 4.404759 3.772667 2.451533 2.423115 23 C 6.323230 5.204801 4.268664 1.429442 2.799761 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860883 6.241377 5.755246 10.300166 6.765642 27 C 4.871235 7.236136 6.556596 10.540035 7.376697 28 C 6.125654 8.527968 7.909058 11.876579 8.756631 29 C 6.573435 8.982764 8.551639 12.922255 9.550059 30 C 5.866978 8.208798 7.960309 12.737009 9.094014 31 C 4.524784 6.846642 6.606911 11.493846 7.764301 32 H 6.732514 7.888368 6.999167 8.828276 7.084306 33 H 5.726784 7.628269 7.211460 11.266662 8.067328 34 H 2.451103 4.200377 3.185381 7.108879 3.792862 35 H 2.118398 4.258545 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826412 2.740236 2.728117 4.582710 2.161614 38 H 6.864510 5.069587 4.647753 2.671566 3.407097 39 H 6.181802 5.880666 4.631872 2.674020 3.406832 40 H 3.774988 4.030338 2.683311 4.593831 2.150249 41 H 4.889464 7.136069 6.280210 9.778167 6.913799 42 H 7.638222 10.049857 9.628578 13.940962 10.620977 43 H 6.510790 8.766361 8.659657 13.628461 9.868002 44 H 3.388295 5.143699 5.011401 9.887131 6.131575 45 H 2.546024 3.913078 3.528335 8.131804 4.476685 46 H 2.764299 4.797995 4.187323 8.566612 5.081696 47 H 2.690424 4.481700 4.391619 9.421606 5.574939 48 H 3.434132 5.704593 5.400961 10.235586 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410943 1.385692 0.000000 26 C 8.037582 9.080589 9.038036 7.930078 6.717739 27 C 8.707714 9.617740 9.376167 8.155221 7.068206 28 C 10.090583 11.001329 10.736289 9.493962 8.430772 29 C 10.847238 11.857685 11.719391 10.532011 9.387533 30 C 10.325611 11.435604 11.459814 10.366944 9.134071 31 C 8.970758 10.104152 10.188848 9.147723 7.883567 32 H 7.856331 8.302378 8.032877 7.270447 6.765296 33 H 9.090379 10.050037 10.099619 9.188433 8.134042 34 H 5.120931 6.012331 5.856927 4.738847 3.549846 35 H 6.800441 8.070155 8.399507 7.541865 6.166786 36 H 2.929416 4.249299 5.271600 5.283632 4.287642 37 H 1.085257 2.133312 3.389057 3.872392 3.401661 38 H 2.147774 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148432 40 H 3.394790 3.872191 3.394929 2.143868 1.084241 41 H 8.262524 9.057893 8.684978 7.412186 6.426470 42 H 11.924938 12.924531 12.757693 11.549924 10.427129 43 H 11.052787 12.215026 12.322643 11.275982 10.010514 44 H 7.097325 8.255496 8.567670 7.788512 6.551811 45 H 5.418665 6.521374 6.821675 6.100886 4.908268 46 H 6.437721 7.422977 7.300834 6.143222 4.914338 47 H 6.771948 7.925523 8.078721 7.113210 5.803287 48 H 7.827888 8.929391 8.929059 7.816109 6.534949 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386270 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786389 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649015 5.638941 6.474484 7.246064 7.254653 33 H 3.121905 3.604850 4.014669 4.035537 3.598859 34 H 3.194436 3.608137 4.993261 5.875263 5.633197 35 H 2.758628 4.036917 4.994000 5.048544 4.095294 36 H 7.295114 8.312036 9.598535 10.022272 9.203342 37 H 8.338195 9.149149 10.518432 11.160966 10.515000 38 H 10.059360 10.641786 12.027376 12.854179 12.386060 39 H 8.155184 8.195985 9.481330 10.612281 10.588823 40 H 5.897022 6.131512 7.471969 8.478073 8.316541 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146893 1.084133 2.164865 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729647 3.974610 4.910836 4.965851 4.034607 45 H 3.459109 4.487518 5.711462 6.131349 5.425712 46 H 3.320581 3.653291 4.737910 5.443986 5.226282 47 H 4.006249 4.726051 5.640887 5.962972 5.409425 48 H 2.663623 3.188247 3.928242 4.239082 3.853199 31 32 33 34 35 31 C 0.000000 32 H 6.506803 0.000000 33 H 3.109048 4.159219 0.000000 34 H 4.433172 4.951913 4.910509 0.000000 35 H 2.824019 7.117035 4.795804 3.492951 0.000000 36 H 7.843568 8.688686 8.556255 5.241771 5.201966 37 H 9.137458 8.315034 9.275370 5.649675 6.813015 38 H 11.038925 9.057725 10.895979 7.036227 8.940046 39 H 9.446172 7.324301 9.455448 5.024271 8.080827 40 H 7.124839 6.403618 7.536393 2.762113 5.623174 41 H 3.368415 5.283086 4.149060 3.165937 4.518272 42 H 3.389596 8.032526 4.802523 6.928988 6.056089 43 H 2.135099 8.047844 4.126001 6.554355 4.566536 44 H 2.794035 5.150834 2.702158 3.633595 2.572177 45 H 4.099029 4.582089 3.798085 2.546473 3.019068 46 H 4.247928 7.379894 6.214295 2.662282 3.061599 47 H 4.429270 8.570757 6.827312 3.900315 2.516918 48 H 3.068389 7.874451 5.718114 3.756732 2.475625 36 37 38 39 40 36 H 0.000000 37 H 2.309178 0.000000 38 H 4.710879 2.459149 0.000000 39 H 6.298184 4.957104 4.301406 0.000000 40 H 4.758632 4.297478 4.956860 2.475171 0.000000 41 H 8.213065 8.815005 10.103605 7.350932 5.444961 42 H 11.085366 12.244276 13.926211 11.589068 9.497640 43 H 9.711225 11.158546 13.134036 11.550468 9.235065 44 H 6.035331 7.109050 9.065058 8.302783 6.105005 45 H 4.819065 5.519124 7.341680 6.673141 4.592477 46 H 5.809600 6.874475 8.449175 6.369737 4.033448 47 H 5.372395 6.959700 8.856051 7.531663 5.145049 48 H 6.701138 8.108013 9.919670 8.081805 5.695761 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459617 5.965278 4.514077 0.000000 45 H 4.563387 7.190070 6.074722 1.773866 0.000000 46 H 3.492368 6.400430 6.061849 4.762894 4.395574 47 H 4.894389 6.878356 5.989850 4.918711 4.817701 48 H 3.550528 5.137178 4.551643 4.417710 4.731350 46 47 48 46 H 0.000000 47 H 1.776115 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211441216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000030 0.000008 -0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3247 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000998 -0.000001008 2 9 -0.000000134 -0.000000136 -0.000000184 3 9 0.000000985 0.000001350 0.000000589 4 8 -0.000000188 0.000000345 0.000000883 5 7 -0.000000013 0.000000162 0.000000290 6 7 -0.000000892 0.000000422 0.000000873 7 7 -0.000000915 0.000000704 0.000000994 8 7 0.000000364 -0.000000511 -0.000000165 9 7 -0.000000149 -0.000000128 0.000000147 10 6 -0.000001038 0.000000676 0.000001113 11 6 -0.000000579 0.000000910 0.000000848 12 6 -0.000001117 0.000000147 0.000000475 13 6 0.000000180 -0.000000371 -0.000000104 14 6 0.000000061 0.000000180 -0.000000135 15 6 0.000000972 -0.000000076 -0.000000695 16 6 -0.000000069 -0.000000683 -0.000000824 17 6 -0.000000282 -0.000001225 -0.000000299 18 6 -0.000000126 -0.000000408 -0.000001022 19 6 -0.000000361 -0.000000163 -0.000000069 20 6 -0.000000147 -0.000000595 -0.000000307 21 6 -0.000000394 -0.000000866 -0.000000148 22 6 -0.000000713 -0.000000604 -0.000000168 23 6 -0.000000097 -0.000000321 -0.000000395 24 6 0.000000323 -0.000000112 0.000000012 25 6 0.000000091 -0.000000118 -0.000000223 26 6 0.000000218 0.000000408 0.000000412 27 6 0.000000481 0.000000802 0.000000200 28 6 0.000000817 0.000000838 0.000000580 29 6 0.000000407 0.000000941 0.000000336 30 6 0.000000487 0.000000422 -0.000000147 31 6 0.000000439 -0.000000091 0.000000311 32 1 -0.000001043 0.000000834 0.000001256 33 1 -0.000000595 0.000000359 0.000000744 34 1 0.000000454 0.000000492 -0.000000930 35 1 0.000000115 -0.000000626 -0.000000493 36 1 -0.000000411 -0.000001272 -0.000000907 37 1 -0.000000619 -0.000001183 -0.000000557 38 1 -0.000000705 -0.000000926 -0.000000356 39 1 0.000000266 0.000000273 -0.000000009 40 1 0.000000318 0.000000086 -0.000000160 41 1 0.000000705 0.000000828 0.000000364 42 1 0.000000721 0.000001023 0.000000383 43 1 0.000000314 0.000000272 0.000000039 44 1 -0.000000419 -0.000000232 0.000000244 45 1 -0.000000428 -0.000000413 -0.000000013 46 1 0.000000850 -0.000000023 -0.000000439 47 1 0.000000898 -0.000000394 -0.000000808 48 1 0.000000917 0.000000000 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001350 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001051 RMS 0.000000121 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= -7.64D-11 DEPred=-1.05D-10 R= 7.27D-01 Trust test= 7.27D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00226 0.00282 0.00310 0.00406 0.00755 Eigenvalues --- 0.00965 0.01118 0.01299 0.01463 0.01618 Eigenvalues --- 0.01802 0.01879 0.02042 0.02069 0.02078 Eigenvalues --- 0.02139 0.02148 0.02183 0.02183 0.02187 Eigenvalues --- 0.02192 0.02212 0.02216 0.02218 0.02236 Eigenvalues --- 0.02243 0.02257 0.02265 0.02269 0.02355 Eigenvalues --- 0.02385 0.02470 0.02532 0.03139 0.04410 Eigenvalues --- 0.04680 0.04828 0.05232 0.05528 0.05601 Eigenvalues --- 0.05634 0.05984 0.06520 0.06750 0.07092 Eigenvalues --- 0.07458 0.08339 0.08541 0.09599 0.12726 Eigenvalues --- 0.14817 0.15401 0.15786 0.15918 0.15985 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16016 0.16043 0.16155 0.16637 0.18618 Eigenvalues --- 0.18931 0.19859 0.20724 0.21389 0.22035 Eigenvalues --- 0.22396 0.22918 0.23226 0.23379 0.23685 Eigenvalues --- 0.23892 0.24226 0.24680 0.24922 0.24965 Eigenvalues --- 0.25003 0.25067 0.25231 0.25888 0.26605 Eigenvalues --- 0.27482 0.29191 0.30057 0.30192 0.30926 Eigenvalues --- 0.31796 0.33266 0.33689 0.34461 0.34534 Eigenvalues --- 0.34587 0.34668 0.34793 0.35012 0.35328 Eigenvalues --- 0.35419 0.35444 0.35459 0.35480 0.35505 Eigenvalues --- 0.35708 0.35838 0.35904 0.35985 0.36249 Eigenvalues --- 0.38915 0.39850 0.41027 0.41719 0.42346 Eigenvalues --- 0.42883 0.44401 0.44864 0.45535 0.46598 Eigenvalues --- 0.46823 0.46971 0.47496 0.47691 0.47948 Eigenvalues --- 0.48121 0.48531 0.49991 0.50987 0.52407 Eigenvalues --- 0.53267 0.54308 0.54990 0.56567 0.59306 Eigenvalues --- 0.62880 0.64737 1.26502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.49329649D-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= 2.26352718D-03 Quartic linear search produced a step of -0.15950. Iteration 1 RMS(Cart)= 0.00003495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23900 0.00000 -0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 -0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 -0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 -0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 -0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49331 R13 2.46298 0.00000 -0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 -0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 -0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 0.00000 -0.00000 2.87904 R23 2.89665 0.00000 -0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 -0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 R29 2.59081 0.00000 -0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 -0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 -0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 -0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 -0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 -0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 -0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 -0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 -0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 -0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 -0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26203 0.00000 -0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 -0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 -0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 -0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 -0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 -0.00000 -0.00000 -0.00000 1.85522 A18 1.92708 0.00000 -0.00000 0.00000 0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 -0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94419 A28 1.92806 0.00000 -0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 -0.00000 -0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 -0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 -0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 -0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 -0.00000 0.00000 -0.00000 1.98202 A40 2.13975 -0.00000 -0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10808 0.00000 -0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 -0.00000 0.00000 0.00000 2.24718 A45 1.98997 0.00000 -0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 0.00000 -0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 0.00000 -0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 -0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 0.00000 -0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 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0.00000 0.00000 -3.12467 D28 0.01294 0.00000 -0.00000 0.00000 -0.00000 0.01294 D29 3.13921 -0.00000 0.00000 -0.00000 0.00000 3.13921 D30 0.90108 -0.00000 0.00000 -0.00001 -0.00001 0.90108 D31 3.01985 0.00000 -0.00000 -0.00000 -0.00000 3.01984 D32 -1.15020 0.00000 0.00000 -0.00001 -0.00000 -1.15020 D33 3.03379 -0.00000 -0.00000 -0.00000 -0.00000 3.03378 D34 -1.13063 0.00000 -0.00000 -0.00000 -0.00000 -1.13063 D35 0.98251 0.00000 0.00000 -0.00000 -0.00000 0.98251 D36 -1.16052 -0.00000 -0.00000 -0.00000 -0.00000 -1.16053 D37 0.95824 0.00000 -0.00000 0.00000 -0.00000 0.95824 D38 3.07138 0.00000 0.00000 -0.00000 -0.00000 3.07138 D39 -1.04338 0.00000 0.00000 -0.00000 -0.00000 -1.04338 D40 1.08499 0.00000 0.00000 -0.00000 -0.00000 1.08498 D41 -3.13419 0.00000 -0.00000 -0.00000 -0.00000 -3.13420 D42 3.12512 0.00000 0.00000 -0.00000 -0.00000 3.12512 D43 -1.02970 -0.00000 0.00000 -0.00001 -0.00000 -1.02970 D44 1.03431 0.00000 0.00000 -0.00000 -0.00000 1.03430 D45 1.01971 -0.00000 -0.00000 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D82 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D83 0.00834 -0.00000 -0.00000 -0.00000 -0.00000 0.00834 D84 -3.14063 0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D85 0.00626 0.00000 -0.00000 0.00000 0.00000 0.00626 D86 3.13821 0.00000 -0.00000 0.00000 0.00000 3.13821 D87 -3.11563 -0.00000 -0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 -0.00000 -0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 -0.00000 -0.00000 -0.00000 0.00856 D92 -3.12994 -0.00000 -0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 0.00000 -0.00000 0.00000 0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D96 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13847 D100 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-0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 -0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.244245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961781 7.972957 6.685675 2 9 0 -2.018489 10.802734 2.800189 3 9 0 2.366567 9.395201 -0.054849 4 8 0 1.083371 8.432576 4.455566 5 7 0 1.115343 11.190445 5.099051 6 7 0 2.097024 10.918142 5.982100 7 7 0 2.730077 12.575619 4.579125 8 7 0 -0.484685 7.382131 6.489052 9 7 0 3.758522 4.215886 11.982160 10 6 0 3.039227 11.773516 5.629291 11 6 0 1.511170 12.175275 4.271195 12 6 0 -0.112700 10.433351 5.106642 13 6 0 -0.057034 9.194296 4.172752 14 6 0 -1.349044 8.335062 4.371643 15 6 0 -1.352189 7.108877 3.451827 16 6 0 -1.469130 7.889816 5.802134 17 6 0 -2.181902 7.279891 8.045553 18 6 0 -0.861545 7.036548 7.767932 19 6 0 2.977809 4.698306 11.269391 20 6 0 0.125554 6.445502 8.681325 21 6 0 -0.111922 6.374141 10.061042 22 6 0 0.817363 5.800539 10.912225 23 6 0 2.015287 5.290125 10.393831 24 6 0 2.267885 5.364775 9.018335 25 6 0 1.329345 5.937693 8.175097 26 6 0 0.056483 9.651383 2.723854 27 6 0 1.173925 9.306739 1.963450 28 6 0 1.281475 9.742292 0.651783 29 6 0 0.308407 10.522346 0.047121 30 6 0 -0.810996 10.873871 0.793771 31 6 0 -0.916157 10.437339 2.103753 32 1 0 3.982982 11.823833 6.155265 33 1 0 0.886166 12.564616 3.479433 34 1 0 0.931533 8.013624 5.323170 35 1 0 -2.212462 8.963243 4.133955 36 1 0 -2.731956 7.071839 8.951959 37 1 0 -1.024059 6.787022 10.479751 38 1 0 0.627604 5.751936 11.979086 39 1 0 3.196242 4.971254 8.618321 40 1 0 1.519982 5.990429 7.109051 41 1 0 1.954604 8.701570 2.407150 42 1 0 0.428273 10.844584 -0.981051 43 1 0 -1.604694 11.481729 0.373489 44 1 0 -0.937370 11.088964 4.820661 45 1 0 -0.265810 10.108338 6.137467 46 1 0 -0.463421 6.500630 3.634173 47 1 0 -2.239531 6.496793 3.633186 48 1 0 -1.354705 7.415228 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898412 0.000000 3 F 8.709119 5.418589 0.000000 4 O 4.641971 4.240219 4.787179 0.000000 5 N 5.430704 3.905891 5.599210 2.832126 0.000000 6 N 5.895816 5.203395 6.231915 3.088016 1.348192 7 N 7.617041 5.371835 5.632133 4.460013 2.190068 8 N 2.554161 5.259352 7.416518 2.774401 4.358376 9 N 9.345096 12.691296 13.177725 9.032526 10.149288 10 C 7.181386 5.875945 6.198250 4.045354 2.079052 11 C 6.595187 4.062785 5.212982 3.771579 1.346074 12 C 4.082174 3.014664 5.819408 2.420245 1.442684 13 C 4.030386 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714188 3.809615 5.599393 2.948156 5.045915 16 C 1.736538 4.218834 7.161216 2.936511 4.250644 17 C 1.714007 6.320678 9.527835 4.987856 5.903061 18 C 2.541483 6.340438 8.785207 4.086975 5.318446 19 C 8.186118 11.573868 12.274888 7.997618 9.148210 20 C 3.980877 7.626936 9.489132 4.766857 6.027176 21 C 4.697980 8.715929 10.844399 6.089930 7.023127 22 C 6.071660 9.943296 11.644670 6.977595 7.933023 23 C 6.761599 10.213893 11.231651 6.782806 7.978619 24 C 6.292323 9.306435 9.928583 5.624352 7.115305 25 C 4.977394 7.985377 8.986780 4.485516 6.090916 26 C 5.255764 2.374225 3.622611 2.353468 3.021830 27 C 6.417355 3.623484 2.346008 2.642537 3.658384 28 C 7.585752 4.077983 1.340606 4.027824 4.680057 29 C 7.827127 3.615584 2.348803 4.939848 5.159409 30 C 6.910551 2.342822 3.606040 4.791376 4.727202 31 C 5.590328 1.354131 4.064713 3.680789 3.696751 32 H 7.958663 6.951031 6.861237 4.774657 3.120917 33 H 6.794852 3.464480 4.972719 4.250351 2.136359 34 H 4.125042 4.779874 5.735083 0.975353 3.190016 35 H 2.837855 2.280414 6.220947 3.353737 4.118996 36 H 2.449669 7.229999 10.607335 6.051932 6.827117 37 H 4.422242 8.722987 11.369993 6.590897 7.274552 38 H 6.770290 10.805763 12.693029 7.999807 8.783516 39 H 7.118048 9.749371 9.771569 5.811498 7.442697 40 H 4.918930 7.365144 7.976882 3.632588 5.589633 41 H 6.558010 4.511634 2.590807 2.242189 3.761009 42 H 8.861005 4.504018 2.591437 5.983623 6.128567 43 H 7.348255 2.553651 4.506438 5.760762 5.460255 44 H 4.157646 2.309340 6.128249 3.357542 2.073989 45 H 3.482621 3.832949 6.766296 2.730798 2.038834 46 H 4.209657 4.649931 5.476884 2.607617 5.160690 47 H 3.466756 4.391340 6.574079 3.932587 5.952672 48 H 4.608263 3.474718 4.879405 3.345554 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407448 6.399597 0.000000 9 N 9.147760 11.213731 7.629165 0.000000 10 C 1.320563 1.357126 5.695737 9.899197 0.000000 11 C 2.202455 1.319405 5.645933 11.307583 2.083457 12 C 2.425764 3.598468 3.370367 10.045694 3.464657 13 C 3.299296 4.400736 2.971880 10.016480 4.284941 14 C 4.597963 5.887665 2.477623 10.048622 5.715031 15 C 5.727989 6.915271 3.170483 10.356415 6.766443 16 C 4.681944 6.409824 1.303354 8.889253 5.953007 17 C 5.983638 8.011767 2.305145 7.757167 7.300081 18 C 5.197028 7.331409 1.377311 6.860092 6.498360 19 C 8.210821 10.337944 6.484091 1.162016 9.048376 20 C 5.583639 7.822399 2.460839 5.391211 6.796481 21 C 6.493470 8.751383 3.730163 4.830020 7.663121 22 C 7.220354 9.469337 4.874548 3.508034 8.277834 23 C 7.151547 9.348805 5.086615 2.591456 8.110713 24 C 6.331493 8.480358 4.247781 3.510869 7.290580 25 C 5.495765 7.678224 2.867029 4.833140 6.592546 26 C 4.047796 4.375076 4.429343 11.356317 4.673519 27 C 4.426995 4.466424 5.190007 11.531326 4.796116 28 C 5.519060 5.054721 6.539372 12.847348 5.656072 29 C 6.211263 5.533487 7.210300 13.932691 6.339040 30 C 5.947882 5.455644 6.688419 13.798163 6.246266 31 C 4.934776 4.898442 5.362024 12.575453 5.464417 32 H 2.099309 2.149225 6.308739 9.585611 1.081598 33 H 3.231160 2.146963 6.147779 12.257572 3.143788 34 H 3.198247 4.959855 1.940036 8.170485 4.321212 35 H 5.080250 6.138089 3.321386 10.944604 6.141165 36 H 6.850778 8.902083 3.348495 7.711349 8.151838 37 H 6.858292 9.078479 4.070720 5.633920 8.056202 38 H 8.050635 10.283116 5.833970 3.487421 9.077183 39 H 6.597228 8.623154 4.888287 3.493158 7.431671 40 H 5.087765 7.157485 2.517921 5.648651 6.159700 41 H 4.208770 4.508557 4.934873 10.726429 4.582079 42 H 7.160700 6.261817 8.283992 14.935697 7.167749 43 H 6.743654 6.137932 7.447230 14.707746 7.019587 44 H 3.253563 3.964676 4.090118 10.980786 4.115316 45 H 2.502580 4.182254 2.757485 9.223701 3.735550 46 H 5.619881 6.927977 2.987947 9.629836 6.637196 47 H 6.623552 7.908472 3.466883 10.530173 7.726159 48 H 6.082406 6.931892 4.177898 11.320047 6.979330 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552581 0.000000 14 C 4.789379 2.543931 1.564331 0.000000 15 C 5.876953 3.914955 2.558541 1.532841 0.000000 16 C 5.439772 2.965330 2.520034 1.502987 2.479412 17 C 7.200649 4.781538 4.814416 3.912116 4.671187 18 C 6.653080 4.379669 4.269477 3.668593 4.344505 19 C 10.345571 8.967801 8.932328 8.917768 9.256028 20 C 7.362030 5.360790 5.283601 4.931353 5.474618 21 C 8.355233 6.404941 6.529031 6.143692 6.764601 22 C 9.231571 7.485502 7.596226 7.341413 7.878847 23 C 9.227464 7.676944 7.631441 7.540366 7.927116 24 C 8.336118 6.830738 6.599254 6.595190 6.865336 25 C 7.360770 5.630794 5.342871 5.233298 5.556219 26 C 3.298547 2.513519 1.523522 2.534446 2.996437 27 C 3.697015 3.578312 2.531584 3.620625 3.664303 28 C 4.367186 4.718798 3.806459 4.768363 4.659540 29 C 4.692720 5.077796 4.349494 5.121801 5.099154 30 C 4.379337 4.391189 3.847979 4.419979 4.640402 31 C 3.689193 3.108521 2.562031 3.122544 3.617470 32 H 3.127792 4.450580 5.212155 6.616898 7.615999 33 H 1.081251 2.861439 3.567825 4.866346 5.897125 34 H 4.331509 2.644311 1.922163 2.491939 3.088022 35 H 4.919494 2.741594 2.168123 1.093890 2.155004 36 H 8.121498 5.739924 5.873743 4.948482 5.670677 37 H 8.602722 6.557178 6.819702 6.309598 7.042938 38 H 10.072317 8.348304 8.559055 8.273625 8.858613 39 H 8.581078 7.288038 6.941252 7.071712 7.207657 40 H 6.804839 5.139538 4.623159 4.606737 4.782842 41 H 3.967105 3.815766 2.721547 3.861043 3.816137 42 H 5.525351 6.125502 5.433292 6.173159 6.064319 43 H 5.038028 5.072266 4.697020 5.094320 5.353668 44 H 2.734472 1.091648 2.187361 2.820473 4.229288 45 H 3.303462 1.091639 2.176963 2.726910 4.170090 46 H 6.042053 4.213961 2.776878 2.166410 1.092301 47 H 6.835201 4.710729 3.511544 2.171985 1.093121 48 H 5.861902 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027771 2.501814 3.716849 1.401822 22 C 5.975462 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423041 25 C 4.156104 3.761268 2.484606 3.718625 1.401161 26 C 3.860883 6.241380 5.755246 10.300161 6.765642 27 C 4.871233 7.236136 6.556594 10.540028 7.376694 28 C 6.125652 8.527968 7.909056 11.876571 8.756628 29 C 6.573434 8.982765 8.551638 12.922249 9.550057 30 C 5.866978 8.208802 7.960310 12.737004 9.094014 31 C 4.524785 6.846647 6.606912 11.493842 7.764302 32 H 6.732512 7.888371 6.999160 8.828239 7.084292 33 H 5.726789 7.628290 7.211467 11.266643 8.067328 34 H 2.451105 4.200382 3.185384 7.108877 3.792864 35 H 2.118398 4.258545 4.329309 9.800155 5.699466 36 H 3.490732 1.080471 2.213956 6.603452 2.937840 37 H 4.826421 2.740226 2.728119 4.582708 2.161615 38 H 6.864515 5.069582 4.647754 2.671566 3.407098 39 H 6.181797 5.880672 4.631872 2.674021 3.406832 40 H 3.774983 4.030347 2.683312 4.593830 2.150249 41 H 4.889460 7.136066 6.280206 9.778159 6.913794 42 H 7.638220 10.049858 9.628577 13.940955 10.620974 43 H 6.510791 8.766366 8.659659 13.628457 9.868003 44 H 3.388304 5.143717 5.011410 9.887126 6.131580 45 H 2.546030 3.913095 3.528344 8.131799 4.476689 46 H 2.764298 4.797989 4.187324 8.566621 5.081701 47 H 2.690422 4.481690 4.391618 9.421615 5.574941 48 H 3.434131 5.704589 5.400962 10.235593 6.523068 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401527 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037599 9.080603 9.038032 7.930056 6.717716 27 C 8.707729 9.617751 9.376162 8.155197 7.068181 28 C 10.090598 11.001340 10.736283 9.493938 8.430748 29 C 10.847254 11.857697 11.719385 10.531988 9.387511 30 C 10.325628 11.435618 11.459810 10.366923 9.134051 31 C 8.970776 10.104166 10.188845 9.147703 7.883547 32 H 7.856366 8.302402 8.032846 7.270362 6.765217 33 H 9.090420 10.050068 10.099606 9.188378 8.133989 34 H 5.120951 6.012347 5.856925 4.738827 3.549821 35 H 6.800447 8.070159 8.399506 7.541859 6.166780 36 H 2.929408 4.249296 5.271605 5.283644 4.287654 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872633 39 H 3.872142 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262537 9.057902 8.684970 7.412160 6.426443 42 H 11.924953 12.924543 12.757687 11.549901 10.427107 43 H 11.052806 12.215041 12.322641 11.275964 10.010495 44 H 7.097360 8.255524 8.567668 7.788483 6.551781 45 H 5.418704 6.521403 6.821672 6.100852 4.908231 46 H 6.437717 7.422976 7.300842 6.143241 4.914357 47 H 6.771935 7.925514 8.078728 7.113234 5.803312 48 H 7.827888 8.929392 8.929065 7.816122 6.534961 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408807 1.386270 0.000000 29 C 2.826118 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649028 5.638961 6.474509 7.246088 7.254672 33 H 3.121891 3.604826 4.014646 4.035522 3.598855 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295117 8.312036 9.598535 10.022273 9.203346 37 H 8.338229 9.149180 10.518463 11.160998 10.515034 38 H 10.059383 10.641807 12.027397 12.854202 12.386084 39 H 8.155148 8.195945 9.481290 10.612243 10.588788 40 H 5.896979 6.131466 7.471925 8.478033 8.316503 41 H 2.145998 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974613 4.910840 4.965854 4.034611 45 H 3.459109 4.487518 5.711463 6.131349 5.425713 46 H 3.320576 3.653281 4.737899 5.443975 5.226273 47 H 4.006245 4.726044 5.640879 5.962963 5.409418 48 H 2.663619 3.188241 3.928233 4.239071 3.853189 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109047 4.159219 0.000000 34 H 4.433170 4.951910 4.910494 0.000000 35 H 2.824020 7.117036 4.795809 3.492951 0.000000 36 H 7.843573 8.688691 8.556281 5.241777 5.201965 37 H 9.137494 8.315113 9.275452 5.649710 6.813029 38 H 11.038950 9.057781 10.896035 7.036251 8.940053 39 H 9.446137 7.324169 9.455357 5.024236 8.080816 40 H 7.124801 6.403490 7.536298 2.762058 5.623162 41 H 3.368414 5.283106 4.149033 3.165931 4.518271 42 H 3.389596 8.032552 4.802510 6.928984 6.056089 43 H 2.135099 8.047863 4.126005 6.554353 4.566537 44 H 2.794039 5.150832 2.702171 3.633597 2.572181 45 H 4.099029 4.582082 3.798091 2.546475 3.019066 46 H 4.247921 7.379898 6.214278 2.662285 3.061598 47 H 4.429264 8.570759 6.827305 3.900317 2.516918 48 H 3.068380 7.874458 5.718100 3.756735 2.475625 36 37 38 39 40 36 H 0.000000 37 H 2.309152 0.000000 38 H 4.710870 2.459147 0.000000 39 H 6.298199 4.957104 4.301408 0.000000 40 H 4.758649 4.297479 4.956860 2.475169 0.000000 41 H 8.213063 8.815033 10.103625 7.350889 5.444910 42 H 11.085367 12.244308 13.926233 11.589030 9.497600 43 H 9.711230 11.158581 13.134061 11.550434 9.235029 44 H 6.035350 7.109115 9.065102 8.302732 6.104947 45 H 4.819084 5.519195 7.341726 6.673086 4.592407 46 H 5.809594 6.874466 8.449169 6.369762 4.033481 47 H 5.372384 6.959674 8.856034 7.531698 5.145093 48 H 6.701132 8.108009 9.919668 8.081821 5.695781 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459619 5.965281 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773866 0.000000 46 H 3.492359 6.400418 6.061840 4.762897 4.395576 47 H 4.894382 6.878346 5.989843 4.918715 4.817702 48 H 3.550524 5.137167 4.551632 4.417711 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212338121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000031 -0.000010 0.000016 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1351 732. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000383 -0.000001063 -0.000001061 2 9 0.000000128 -0.000000275 -0.000000291 3 9 0.000001272 0.000001279 0.000000357 4 8 0.000000379 0.000000188 0.000000424 5 7 -0.000000592 0.000000718 0.000000094 6 7 -0.000000638 0.000000462 0.000000805 7 7 -0.000000864 0.000001061 0.000001308 8 7 -0.000000262 -0.000000364 -0.000000213 9 7 -0.000000217 -0.000000087 0.000000052 10 6 -0.000000682 0.000000475 0.000001089 11 6 -0.000001001 -0.000000095 0.000000960 12 6 -0.000000787 -0.000000518 0.000000189 13 6 -0.000000234 0.000000613 -0.000000181 14 6 0.000000304 -0.000000002 -0.000000366 15 6 0.000000928 -0.000000262 -0.000000586 16 6 0.000000552 -0.000000566 -0.000000471 17 6 -0.000000024 -0.000000987 -0.000000648 18 6 0.000000001 -0.000000738 -0.000000676 19 6 -0.000000281 -0.000000236 0.000000077 20 6 -0.000000121 -0.000000587 -0.000000243 21 6 -0.000000388 -0.000000814 -0.000000637 22 6 -0.000000158 -0.000000791 -0.000000328 23 6 -0.000000358 -0.000000199 -0.000000276 24 6 0.000000063 -0.000000085 0.000000076 25 6 0.000000044 -0.000000152 -0.000000086 26 6 0.000000273 0.000000300 0.000000133 27 6 0.000000588 0.000000760 0.000000254 28 6 0.000000328 0.000001016 0.000000967 29 6 0.000000655 0.000000845 0.000000077 30 6 0.000000393 0.000000387 0.000000076 31 6 0.000000094 0.000000305 0.000000380 32 1 -0.000000952 0.000000898 0.000001294 33 1 -0.000000600 0.000000445 0.000000730 34 1 0.000000210 0.000000230 -0.000000065 35 1 0.000000084 -0.000000510 -0.000000482 36 1 -0.000000303 -0.000001328 -0.000000875 37 1 -0.000000606 -0.000001103 -0.000000561 38 1 -0.000000616 -0.000000913 -0.000000392 39 1 0.000000195 0.000000268 0.000000111 40 1 0.000000239 0.000000070 -0.000000119 41 1 0.000000646 0.000000925 0.000000281 42 1 0.000000730 0.000001023 0.000000372 43 1 0.000000295 0.000000272 0.000000055 44 1 -0.000000472 -0.000000199 0.000000050 45 1 -0.000000485 -0.000000291 0.000000156 46 1 0.000000831 0.000000044 -0.000000515 47 1 0.000000838 -0.000000423 -0.000000827 48 1 0.000000954 0.000000010 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001328 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000095 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= -3.96D-11 DEPred=-2.24D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00230 0.00269 0.00306 0.00371 0.00767 Eigenvalues --- 0.00966 0.01088 0.01360 0.01455 0.01619 Eigenvalues --- 0.01802 0.01880 0.02043 0.02071 0.02078 Eigenvalues --- 0.02139 0.02148 0.02182 0.02184 0.02188 Eigenvalues --- 0.02194 0.02212 0.02217 0.02220 0.02236 Eigenvalues --- 0.02243 0.02257 0.02268 0.02270 0.02319 Eigenvalues --- 0.02386 0.02483 0.02538 0.03144 0.04468 Eigenvalues --- 0.04706 0.04955 0.05257 0.05549 0.05554 Eigenvalues --- 0.05627 0.05923 0.06477 0.06683 0.07179 Eigenvalues --- 0.07345 0.08348 0.08598 0.09605 0.12693 Eigenvalues --- 0.15147 0.15367 0.15761 0.15916 0.15935 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16014 0.16044 0.16160 0.16786 0.18574 Eigenvalues --- 0.19109 0.19771 0.20719 0.21762 0.22010 Eigenvalues --- 0.22247 0.22902 0.23072 0.23362 0.23682 Eigenvalues --- 0.23899 0.24192 0.24617 0.24901 0.24965 Eigenvalues --- 0.25034 0.25090 0.25229 0.25885 0.26770 Eigenvalues --- 0.27648 0.29175 0.29996 0.30102 0.31074 Eigenvalues --- 0.32113 0.33306 0.33721 0.34465 0.34521 Eigenvalues --- 0.34611 0.34689 0.34798 0.35032 0.35329 Eigenvalues --- 0.35419 0.35456 0.35462 0.35483 0.35505 Eigenvalues --- 0.35718 0.35833 0.35904 0.36011 0.36169 Eigenvalues --- 0.38949 0.39685 0.41074 0.41736 0.42378 Eigenvalues --- 0.43085 0.44440 0.45225 0.45542 0.46617 Eigenvalues --- 0.46847 0.46980 0.47491 0.47630 0.48004 Eigenvalues --- 0.48121 0.48518 0.50184 0.51415 0.52481 Eigenvalues --- 0.53046 0.54041 0.54552 0.56313 0.59405 Eigenvalues --- 0.62797 0.64877 1.26485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.97681680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30265074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49331 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11786 0.00000 0.00000 0.00001 0.00001 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13879 0.00000 0.00000 -0.00000 -0.00000 -3.13879 D12 -3.10431 -0.00000 0.00000 -0.00001 -0.00001 -3.10432 D13 0.04525 -0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58356 -0.00000 0.00000 0.00001 0.00001 -1.58355 D15 2.55361 0.00000 0.00000 0.00001 0.00001 2.55362 D16 0.51161 -0.00000 0.00000 0.00001 0.00001 0.51162 D17 1.51154 0.00000 0.00000 0.00001 0.00001 1.51156 D18 -0.63447 0.00000 0.00000 0.00002 0.00002 -0.63446 D19 -2.67647 0.00000 0.00000 0.00001 0.00001 -2.67646 D20 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 0.00000 0.00000 0.00415 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00001 -0.00001 -3.12468 D28 0.01294 -0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D30 0.90108 0.00000 0.00000 0.00001 0.00001 0.90108 D31 3.01984 -0.00000 0.00000 0.00001 0.00001 3.01985 D32 -1.15020 0.00000 0.00000 0.00001 0.00001 -1.15019 D33 3.03378 -0.00000 0.00000 0.00001 0.00001 3.03379 D34 -1.13063 -0.00000 0.00000 0.00000 0.00000 -1.13063 D35 0.98251 0.00000 0.00000 0.00000 0.00000 0.98251 D36 -1.16053 0.00000 0.00000 0.00001 0.00001 -1.16052 D37 0.95824 -0.00000 0.00000 0.00000 0.00000 0.95825 D38 3.07138 0.00000 0.00000 0.00001 0.00001 3.07139 D39 -1.04338 -0.00000 0.00000 0.00000 0.00000 -1.04338 D40 1.08498 -0.00000 0.00000 0.00000 0.00000 1.08499 D41 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13419 D42 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D43 -1.02970 0.00000 0.00000 0.00000 0.00000 -1.02970 D44 1.03430 0.00000 0.00000 0.00000 0.00000 1.03431 D45 1.01971 0.00000 0.00000 0.00000 0.00000 1.01971 D46 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13510 D47 -1.07110 -0.00000 0.00000 0.00000 0.00000 -1.07110 D48 -0.01880 0.00000 0.00000 -0.00000 -0.00000 -0.01880 D49 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D50 2.06341 0.00000 0.00000 -0.00000 -0.00000 2.06341 D51 -1.05967 0.00000 0.00000 0.00000 0.00000 -1.05967 D52 -2.11629 -0.00000 0.00000 -0.00000 -0.00000 -2.11629 D53 1.04382 -0.00000 0.00000 0.00000 0.00000 1.04382 D54 1.00294 -0.00000 0.00000 0.00001 0.00001 1.00294 D55 3.09919 -0.00000 0.00000 0.00001 0.00001 3.09919 D56 -1.09085 -0.00000 0.00000 0.00001 0.00001 -1.09085 D57 -1.13509 0.00000 0.00000 0.00001 0.00001 -1.13508 D58 0.96116 0.00000 0.00000 0.00001 0.00001 0.96117 D59 3.05431 0.00000 0.00000 0.00001 0.00001 3.05431 D60 3.08215 0.00000 0.00000 0.00001 0.00001 3.08216 D61 -1.10478 0.00000 0.00000 0.00001 0.00001 -1.10478 D62 0.98836 0.00000 0.00000 0.00001 0.00001 0.98837 D63 2.35944 -0.00000 0.00000 -0.00002 -0.00002 2.35942 D64 -0.80837 -0.00000 0.00000 -0.00001 -0.00001 -0.80838 D65 -1.77613 0.00000 0.00000 -0.00002 -0.00002 -1.77615 D66 1.33924 0.00000 0.00000 -0.00001 -0.00001 1.33923 D67 0.29866 -0.00000 0.00000 -0.00002 -0.00002 0.29864 D68 -2.86915 -0.00000 0.00000 -0.00001 -0.00001 -2.86917 D69 -0.01265 0.00000 0.00000 0.00000 0.00000 -0.01265 D70 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D71 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10250 D72 -0.02254 -0.00000 0.00000 -0.00000 -0.00000 -0.02255 D73 2.87329 -0.00000 0.00000 -0.00004 -0.00004 2.87325 D74 -0.27076 -0.00000 0.00000 -0.00004 -0.00004 -0.27080 D75 -0.28568 -0.00000 0.00000 -0.00004 -0.00004 -0.28573 D76 2.85345 -0.00000 0.00000 -0.00005 -0.00005 2.85341 D77 3.12776 0.00000 0.00000 -0.00000 -0.00000 3.12776 D78 -0.03376 -0.00000 0.00000 -0.00000 -0.00000 -0.03377 D79 -0.01140 0.00000 0.00000 -0.00000 -0.00000 -0.01140 D80 3.11026 -0.00000 0.00000 -0.00000 -0.00000 3.11026 D81 -3.13085 0.00000 0.00000 0.00000 0.00000 -3.13085 D82 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D83 0.00834 0.00000 0.00000 0.00000 0.00000 0.00834 D84 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 -0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D96 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D102 0.01295 -0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00035 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.287922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972966 6.685673 2 9 0 -2.018490 10.802724 2.800189 3 9 0 2.366579 9.395224 -0.054845 4 8 0 1.083378 8.432578 4.455565 5 7 0 1.115330 11.190450 5.099051 6 7 0 2.097022 10.918149 5.982090 7 7 0 2.730042 12.575654 4.579134 8 7 0 -0.484681 7.382119 6.489046 9 7 0 3.758507 4.215861 11.982162 10 6 0 3.039211 11.773540 5.629285 11 6 0 1.511139 12.175297 4.271206 12 6 0 -0.112705 10.433344 5.106644 13 6 0 -0.057030 9.194293 4.172750 14 6 0 -1.349036 8.335052 4.371637 15 6 0 -1.352171 7.108864 3.451823 16 6 0 -1.469123 7.889808 5.802129 17 6 0 -2.181893 7.279903 8.045554 18 6 0 -0.861539 7.036548 7.767930 19 6 0 2.977798 4.698286 11.269394 20 6 0 0.125556 6.445498 8.681325 21 6 0 -0.111894 6.374196 10.061049 22 6 0 0.817387 5.800590 10.912233 23 6 0 2.015280 5.290111 10.393832 24 6 0 2.267853 5.364702 9.018328 25 6 0 1.329319 5.937627 8.175089 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173933 9.306749 1.963452 28 6 0 1.281484 9.742306 0.651787 29 6 0 0.308412 10.522356 0.047124 30 6 0 -0.810994 10.873872 0.793772 31 6 0 -0.916155 10.437337 2.103754 32 1 0 3.982969 11.823863 6.155253 33 1 0 0.886124 12.564640 3.479453 34 1 0 0.931541 8.013624 5.323169 35 1 0 -2.212457 8.963226 4.133945 36 1 0 -2.731945 7.071859 8.951963 37 1 0 -1.024006 6.787130 10.479760 38 1 0 0.627650 5.752033 11.979100 39 1 0 3.196187 4.971130 8.618310 40 1 0 1.519935 5.990318 7.109037 41 1 0 1.954616 8.701584 2.407151 42 1 0 0.428277 10.844597 -0.981048 43 1 0 -1.604695 11.481727 0.373491 44 1 0 -0.937382 11.088951 4.820665 45 1 0 -0.265810 10.108327 6.137468 46 1 0 -0.463405 6.500618 3.634177 47 1 0 -2.239515 6.496781 3.633176 48 1 0 -1.354679 7.415213 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898398 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430685 3.905884 5.599206 2.832129 0.000000 6 N 5.895806 5.203389 6.231897 3.088011 1.348193 7 N 7.617020 5.371823 5.632140 4.460028 2.190068 8 N 2.554162 5.259352 7.416521 2.774404 4.358384 9 N 9.345094 12.691300 13.177739 9.032534 10.149310 10 C 7.181373 5.875935 6.198238 4.045359 2.079052 11 C 6.595162 4.062773 5.212993 3.771593 1.346074 12 C 4.082153 3.014663 5.819408 2.420245 1.442685 13 C 4.030377 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875671 2.435815 3.841294 15 C 3.714198 3.809621 5.599399 2.948155 5.045916 16 C 1.736538 4.218830 7.161217 2.936511 4.250642 17 C 1.714008 6.320666 9.527835 4.987853 5.903045 18 C 2.541483 6.340432 8.785210 4.086975 5.318443 19 C 8.186117 11.573871 12.274901 7.997626 9.148230 20 C 3.980877 7.626933 9.489137 4.766860 6.027181 21 C 4.697982 8.715908 10.844387 6.089914 7.023091 22 C 6.071661 9.943279 11.644663 6.977583 7.932997 23 C 6.761598 10.213894 11.231661 6.782813 7.978635 24 C 6.292321 9.306454 9.928611 5.624380 7.115363 25 C 4.977391 7.985396 8.986807 4.485546 6.090973 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417352 3.623484 2.346008 2.642538 3.658380 28 C 7.585748 4.077983 1.340607 4.027824 4.680053 29 C 7.827121 3.615584 2.348804 4.939849 5.159403 30 C 6.910542 2.342822 3.606040 4.791377 4.727195 31 C 5.590318 1.354131 4.064713 3.680789 3.696744 32 H 7.958654 6.951021 6.861219 4.774660 3.120917 33 H 6.794823 3.464466 4.972747 4.250369 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190021 35 H 2.837851 2.280413 6.220945 3.353738 4.118996 36 H 2.449670 7.229986 10.607335 6.051929 6.827097 37 H 4.422244 8.722948 11.369966 6.590865 7.274477 38 H 6.770292 10.805737 12.693012 7.999786 8.783467 39 H 7.118045 9.749404 9.771615 5.811542 7.442788 40 H 4.918925 7.365180 7.976929 3.632647 5.589734 41 H 6.558011 4.511634 2.590806 2.242191 3.761008 42 H 8.860999 4.504017 2.591438 5.983624 6.128561 43 H 7.348244 2.553650 4.506439 5.760762 5.460247 44 H 4.157616 2.309339 6.128252 3.357542 2.073988 45 H 3.482600 3.832950 6.766294 2.730796 2.038835 46 H 4.209664 4.649940 5.476900 2.607621 5.160696 47 H 3.466773 4.391340 6.574083 3.932589 5.952673 48 H 4.608274 3.474728 4.879405 3.345547 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407459 6.399611 0.000000 9 N 9.147790 11.213773 7.629165 0.000000 10 C 1.320563 1.357126 5.695751 9.899240 0.000000 11 C 2.202454 1.319406 5.645942 11.307614 2.083457 12 C 2.425765 3.598468 3.370367 10.045702 3.464658 13 C 3.299292 4.400741 2.971882 10.016487 4.284941 14 C 4.597963 5.887669 2.477623 10.048623 5.715033 15 C 5.727986 6.915279 3.170478 10.356408 6.766445 16 C 4.681946 6.409825 1.303353 8.889253 5.953010 17 C 5.983630 8.011751 2.305145 7.757164 7.300072 18 C 5.197031 7.331411 1.377311 6.860092 6.498366 19 C 8.210849 10.337983 6.484091 1.162016 9.048415 20 C 5.583650 7.822412 2.460840 5.391210 6.796496 21 C 6.493436 8.751347 3.730158 4.830020 7.663087 22 C 7.220331 9.469313 4.874545 3.508034 8.277812 23 C 7.151571 9.348837 5.086615 2.591456 8.110746 24 C 6.331563 8.480442 4.247785 3.510868 7.290666 25 C 5.495836 7.678303 2.867035 4.833140 6.592628 26 C 4.047785 4.375078 4.429345 11.356325 4.673511 27 C 4.426980 4.466431 5.190010 11.531336 4.796108 28 C 5.519043 5.054724 6.539375 12.847360 5.656060 29 C 6.211248 5.533484 7.210302 13.932702 6.339026 30 C 5.947870 5.455635 6.688420 13.798171 6.246252 31 C 4.934765 4.898434 5.362025 12.575459 5.464406 32 H 2.099310 2.149225 6.308756 9.585663 1.081598 33 H 3.231160 2.146963 6.147786 12.257600 3.143788 34 H 3.198247 4.959870 1.940040 8.170492 4.321221 35 H 5.080253 6.138088 3.321387 10.944606 6.141166 36 H 6.850767 8.902061 3.348495 7.711343 8.151824 37 H 6.858219 9.078397 4.070710 5.633921 8.056124 38 H 8.050586 10.283062 5.833965 3.487421 9.077132 39 H 6.597336 8.623284 4.888294 3.493156 7.431803 40 H 5.087883 7.157613 2.517932 5.648651 6.159831 41 H 4.208756 4.508571 4.934878 10.726442 4.582075 42 H 7.160685 6.261813 8.283994 14.935708 7.167734 43 H 6.743642 6.137919 7.447230 14.707753 7.019572 44 H 3.253565 3.964672 4.090114 10.980791 4.115315 45 H 2.502584 4.182253 2.757485 9.223705 3.735552 46 H 5.619880 6.927995 2.987938 9.629824 6.637204 47 H 6.623552 7.908478 3.466880 10.530168 7.726163 48 H 6.082398 6.931897 4.177892 11.320038 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523732 0.000000 13 C 3.369752 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876961 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965324 2.520032 1.502987 2.479412 17 C 7.200629 4.781518 4.814409 3.912116 4.671194 18 C 6.653076 4.379660 4.269475 3.668593 4.344505 19 C 10.345599 8.967808 8.932335 8.917769 9.256021 20 C 7.362036 5.360786 5.283602 4.931353 5.474616 21 C 8.355195 6.404905 6.529013 6.143686 6.764605 22 C 9.231545 7.485475 7.596212 7.341408 7.878849 23 C 9.227486 7.676948 7.631446 7.540366 7.927110 24 C 8.336185 6.830773 6.599278 6.595196 6.865323 25 C 7.360835 5.630831 5.342897 5.233305 5.556206 26 C 3.298551 2.513518 1.523522 2.534446 2.996442 27 C 3.697025 3.578311 2.531584 3.620625 3.664308 28 C 4.367193 4.718797 3.806458 4.768363 4.659545 29 C 4.692721 5.077796 4.349494 5.121801 5.099161 30 C 4.379332 4.391188 3.847979 4.419979 4.640409 31 C 3.689187 3.108520 2.562031 3.122544 3.617476 32 H 3.127793 4.450581 5.212154 6.616900 7.616001 33 H 1.081251 2.861439 3.567834 4.866349 5.897136 34 H 4.331522 2.644311 1.922164 2.491939 3.088019 35 H 4.919492 2.741596 2.168124 1.093890 2.155003 36 H 8.121473 5.739902 5.873735 4.948482 5.670686 37 H 8.602642 6.557113 6.819666 6.309586 7.042947 38 H 10.072264 8.348260 8.559032 8.273619 8.858619 39 H 8.581184 7.288096 6.941291 7.071722 7.207638 40 H 6.804948 5.139608 4.623208 4.606748 4.782818 41 H 3.967121 3.815766 2.721548 3.861045 3.816142 42 H 5.525352 6.125503 5.433292 6.173159 6.064325 43 H 5.038019 5.072265 4.697019 5.094320 5.353674 44 H 2.734466 1.091648 2.187359 2.820469 4.229287 45 H 3.303460 1.091639 2.176962 2.726911 4.170090 46 H 6.042069 4.213962 2.776884 2.166411 1.092301 47 H 6.835205 4.710728 3.511545 2.171984 1.093121 48 H 5.861908 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484606 3.718625 1.401161 26 C 3.860882 6.241374 5.755245 10.300168 6.765643 27 C 4.871233 7.236134 6.556595 10.540039 7.376698 28 C 6.125652 8.527966 7.909057 11.876582 8.756631 29 C 6.573433 8.982761 8.551637 12.922258 9.550059 30 C 5.866976 8.208795 7.960307 12.737011 9.094015 31 C 4.524782 6.846639 6.606909 11.493847 7.764301 32 H 6.732518 7.888367 6.999170 8.828287 7.084312 33 H 5.726785 7.628266 7.211461 11.266667 8.067331 34 H 2.451106 4.200381 3.185385 7.108883 3.792867 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826413 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407098 39 H 6.181802 5.880666 4.631872 2.674020 3.406832 40 H 3.774988 4.030338 2.683310 4.593831 2.150248 41 H 4.889463 7.136068 6.280209 9.778171 6.913800 42 H 7.638219 10.049854 9.628576 13.940965 10.620977 43 H 6.510789 8.766357 8.659655 13.628463 9.868002 44 H 3.388294 5.143691 5.011396 9.887129 6.131572 45 H 2.546025 3.913074 3.528332 8.131801 4.476683 46 H 2.764296 4.797992 4.187319 8.566610 5.081693 47 H 2.690424 4.481705 4.391623 9.421611 5.574943 48 H 3.434131 5.704595 5.400961 10.235584 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037582 9.080590 9.038038 7.930080 6.717741 27 C 8.707715 9.617742 9.376170 8.155224 7.068208 28 C 10.090584 11.001330 10.736292 9.493965 8.430774 29 C 10.847238 11.857686 11.719393 10.532014 9.387535 30 C 10.325611 11.435605 11.459815 10.366946 9.134073 31 C 8.970757 10.104152 10.188849 9.147725 7.883569 32 H 7.856335 8.302384 8.032887 7.270460 6.765307 33 H 9.090381 10.050040 10.099624 9.188439 8.134047 34 H 5.120936 6.012336 5.856931 4.738852 3.549851 35 H 6.800441 8.070155 8.399507 7.541866 6.166787 36 H 2.929415 4.249299 5.271599 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143868 1.084241 41 H 8.262526 9.057895 8.684981 7.412190 6.426474 42 H 11.924939 12.924532 12.757695 11.549927 10.427132 43 H 11.052787 12.215026 12.322644 11.275985 10.010515 44 H 7.097321 8.255493 8.567669 7.788513 6.551811 45 H 5.418663 6.521372 6.821672 6.100884 4.908266 46 H 6.437718 7.422975 7.300832 6.143220 4.914336 47 H 6.771953 7.925528 8.078725 7.113215 5.803292 48 H 7.827889 8.929391 8.929057 7.816108 6.534948 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649019 5.638949 6.474492 7.246071 7.254656 33 H 3.121904 3.604850 4.014670 4.035537 3.598859 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312034 9.598533 10.022268 9.203338 37 H 8.338195 9.149149 10.518432 11.160966 10.514999 38 H 10.059360 10.641787 12.027378 12.854180 12.386060 39 H 8.155188 8.195989 9.481334 10.612285 10.588826 40 H 5.897025 6.131515 7.471971 8.478076 8.316543 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320588 3.653296 4.737915 5.443990 5.226286 47 H 4.006247 4.726048 5.640882 5.962965 5.409419 48 H 2.663622 3.188241 3.928235 4.239077 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506805 0.000000 33 H 3.109047 4.159219 0.000000 34 H 4.433170 4.951919 4.910509 0.000000 35 H 2.824018 7.117038 4.795805 3.492953 0.000000 36 H 7.843564 8.688682 8.556251 5.241775 5.201964 37 H 9.137457 8.315037 9.275371 5.649681 6.813015 38 H 11.038925 9.057730 10.895982 7.036232 8.940046 39 H 9.446174 7.324317 9.455455 5.024275 8.080828 40 H 7.124841 6.403631 7.536398 2.762118 5.623175 41 H 3.368415 5.283097 4.149061 3.165932 4.518271 42 H 3.389596 8.032533 4.802524 6.928985 6.056087 43 H 2.135099 8.047846 4.126001 6.554353 4.566534 44 H 2.794040 5.150832 2.702162 3.633596 2.572179 45 H 4.099030 4.582085 3.798087 2.546471 3.019072 46 H 4.247933 7.379905 6.214300 2.662283 3.061599 47 H 4.429266 8.570763 6.827310 3.900318 2.516914 48 H 3.068389 7.874453 5.718113 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309176 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298185 4.957104 4.301407 0.000000 40 H 4.758633 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.815007 10.103608 7.350937 5.444964 42 H 11.085362 12.244276 13.926212 11.589072 9.497642 43 H 9.711220 11.158544 13.134036 11.550471 9.235067 44 H 6.035321 7.109045 9.065054 8.302784 6.105006 45 H 4.819060 5.519122 7.341678 6.673140 4.592475 46 H 5.809598 6.874472 8.449172 6.369735 4.033446 47 H 5.372401 6.959704 8.856056 7.531668 5.145053 48 H 6.701141 8.108014 9.919670 8.081803 5.695760 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514082 0.000000 45 H 4.563385 7.190071 6.074724 1.773866 0.000000 46 H 3.492373 6.400434 6.061853 4.762899 4.395574 47 H 4.894388 6.878349 5.989844 4.918710 4.817703 48 H 3.550521 5.137173 4.551642 4.417713 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311367 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0209847739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000028 0.000011 -0.000016 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001120 -0.000000785 2 9 -0.000000076 -0.000000191 -0.000000170 3 9 0.000000957 0.000001376 0.000000550 4 8 0.000000296 0.000000399 0.000000039 5 7 -0.000000573 0.000000110 0.000000417 6 7 -0.000000837 0.000000555 0.000000870 7 7 -0.000000658 0.000000623 0.000001117 8 7 0.000000047 -0.000000363 -0.000000495 9 7 -0.000000304 -0.000000045 0.000000012 10 6 -0.000000899 0.000000754 0.000001010 11 6 -0.000000852 0.000000550 0.000001039 12 6 -0.000000455 -0.000000104 0.000000165 13 6 -0.000000035 0.000000195 -0.000000089 14 6 0.000000310 -0.000000292 -0.000000449 15 6 0.000000823 -0.000000108 -0.000000526 16 6 0.000000195 -0.000000504 -0.000000378 17 6 -0.000000287 -0.000001020 -0.000000664 18 6 -0.000000072 -0.000000647 -0.000000523 19 6 -0.000000107 -0.000000301 0.000000134 20 6 -0.000000108 -0.000000597 -0.000000346 21 6 -0.000000439 -0.000000802 -0.000000492 22 6 -0.000000509 -0.000000722 -0.000000318 23 6 -0.000000177 -0.000000312 -0.000000150 24 6 0.000000110 -0.000000015 -0.000000058 25 6 -0.000000020 -0.000000082 -0.000000229 26 6 0.000000289 0.000000281 0.000000178 27 6 0.000000533 0.000000749 0.000000309 28 6 0.000000634 0.000001013 0.000000433 29 6 0.000000671 0.000000806 0.000000282 30 6 0.000000404 0.000000410 0.000000082 31 6 0.000000240 0.000000193 0.000000050 32 1 -0.000001039 0.000000846 0.000001255 33 1 -0.000000669 0.000000468 0.000000667 34 1 0.000000181 0.000000050 0.000000170 35 1 0.000000145 -0.000000487 -0.000000463 36 1 -0.000000366 -0.000001331 -0.000000894 37 1 -0.000000616 -0.000001149 -0.000000555 38 1 -0.000000649 -0.000000939 -0.000000348 39 1 0.000000288 0.000000278 0.000000065 40 1 0.000000327 0.000000088 -0.000000150 41 1 0.000000621 0.000000885 0.000000374 42 1 0.000000753 0.000001004 0.000000397 43 1 0.000000296 0.000000272 0.000000042 44 1 -0.000000537 -0.000000197 0.000000150 45 1 -0.000000492 -0.000000278 0.000000135 46 1 0.000000923 0.000000068 -0.000000488 47 1 0.000000915 -0.000000401 -0.000000852 48 1 0.000000953 0.000000034 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001376 RMS 0.000000562 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 0.000000047 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 22 DE= -3.05D-11 DEPred=-2.29D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00224 0.00275 0.00309 0.00365 0.00761 Eigenvalues --- 0.00959 0.01084 0.01266 0.01474 0.01623 Eigenvalues --- 0.01802 0.01878 0.02042 0.02069 0.02078 Eigenvalues --- 0.02139 0.02148 0.02182 0.02184 0.02189 Eigenvalues --- 0.02194 0.02212 0.02215 0.02219 0.02236 Eigenvalues --- 0.02243 0.02257 0.02266 0.02270 0.02377 Eigenvalues --- 0.02393 0.02472 0.02544 0.03140 0.04427 Eigenvalues --- 0.04689 0.04846 0.05243 0.05493 0.05556 Eigenvalues --- 0.05628 0.05947 0.06519 0.06786 0.07196 Eigenvalues --- 0.07467 0.08338 0.08654 0.09626 0.12674 Eigenvalues --- 0.14997 0.15467 0.15708 0.15902 0.15928 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16014 0.16047 0.16167 0.16727 0.18532 Eigenvalues --- 0.19027 0.19578 0.20590 0.21467 0.21997 Eigenvalues --- 0.22245 0.22850 0.23054 0.23367 0.23674 Eigenvalues --- 0.23889 0.24161 0.24656 0.24920 0.24959 Eigenvalues --- 0.25028 0.25088 0.25196 0.25865 0.26656 Eigenvalues --- 0.27537 0.29169 0.30114 0.30185 0.31081 Eigenvalues --- 0.32340 0.33342 0.33690 0.34462 0.34510 Eigenvalues --- 0.34601 0.34675 0.34796 0.35109 0.35328 Eigenvalues --- 0.35419 0.35447 0.35461 0.35483 0.35505 Eigenvalues --- 0.35729 0.35851 0.35901 0.36014 0.36171 Eigenvalues --- 0.38974 0.39494 0.41104 0.41733 0.42359 Eigenvalues --- 0.42981 0.44409 0.44889 0.45537 0.46633 Eigenvalues --- 0.46845 0.46989 0.47566 0.47641 0.47915 Eigenvalues --- 0.48126 0.48593 0.50344 0.51061 0.52457 Eigenvalues --- 0.52943 0.53994 0.54521 0.56231 0.59363 Eigenvalues --- 0.62922 0.64875 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.27525549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23922506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 -0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 -0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00001 -0.00001 3.11786 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00517 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0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.742650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961781 7.972953 6.685671 2 9 0 -2.018488 10.802736 2.800191 3 9 0 2.366563 9.395202 -0.054853 4 8 0 1.083372 8.432577 4.455564 5 7 0 1.115344 11.190443 5.099053 6 7 0 2.097020 10.918143 5.982108 7 7 0 2.730080 12.575617 4.579132 8 7 0 -0.484684 7.382131 6.489050 9 7 0 3.758522 4.215890 11.982162 10 6 0 3.039226 11.773516 5.629301 11 6 0 1.511175 12.175273 4.271197 12 6 0 -0.112700 10.433350 5.106642 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349043 8.335062 4.371641 15 6 0 -1.352188 7.108876 3.451826 16 6 0 -1.469128 7.889815 5.802132 17 6 0 -2.181902 7.279888 8.045550 18 6 0 -0.861544 7.036547 7.767930 19 6 0 2.977809 4.698309 11.269393 20 6 0 0.125554 6.445502 8.681325 21 6 0 -0.111918 6.374148 10.061042 22 6 0 0.817366 5.800547 10.912226 23 6 0 2.015287 5.290127 10.393832 24 6 0 2.267883 5.364769 9.018335 25 6 0 1.329344 5.937687 8.175096 26 6 0 0.056483 9.651384 2.723853 27 6 0 1.173923 9.306740 1.963448 28 6 0 1.281472 9.742293 0.651781 29 6 0 0.308403 10.522347 0.047119 30 6 0 -0.810998 10.873872 0.793771 31 6 0 -0.916158 10.437341 2.103754 32 1 0 3.982978 11.823834 6.155279 33 1 0 0.886175 12.564611 3.479431 34 1 0 0.931535 8.013626 5.323168 35 1 0 -2.212462 8.963241 4.133954 36 1 0 -2.731956 7.071835 8.951956 37 1 0 -1.024054 6.787035 10.479751 38 1 0 0.627610 5.751950 11.979088 39 1 0 3.196238 4.971243 8.618321 40 1 0 1.519978 5.990417 7.109049 41 1 0 1.954604 8.701571 2.407146 42 1 0 0.428267 10.844585 -0.981053 43 1 0 -1.604697 11.481731 0.373490 44 1 0 -0.937370 11.088965 4.820661 45 1 0 -0.265810 10.108336 6.137466 46 1 0 -0.463423 6.500627 3.634174 47 1 0 -2.239532 6.496795 3.633182 48 1 0 -1.354700 7.415226 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898411 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641971 4.240218 4.787180 0.000000 5 N 5.430704 3.905891 5.599213 2.832123 0.000000 6 N 5.895814 5.203396 6.231926 3.088018 1.348192 7 N 7.617041 5.371838 5.632141 4.460011 2.190068 8 N 2.554161 5.259351 7.416518 2.774401 4.358374 9 N 9.345095 12.691296 13.177730 9.032528 10.149285 10 C 7.181384 5.875947 6.198263 4.045355 2.079052 11 C 6.595188 4.062787 5.212984 3.771575 1.346074 12 C 4.082175 3.014662 5.819410 2.420245 1.442685 13 C 4.030385 2.884147 4.877173 1.400259 2.493413 14 C 2.843726 3.001171 5.875669 2.435815 3.841293 15 C 3.714186 3.809617 5.599392 2.948157 5.045915 16 C 1.736538 4.218833 7.161215 2.936510 4.250642 17 C 1.714008 6.320677 9.527834 4.987856 5.903060 18 C 2.541483 6.340436 8.785207 4.086975 5.318444 19 C 8.186118 11.573867 12.274892 7.997619 9.148207 20 C 3.980877 7.626935 9.489133 4.766858 6.027174 21 C 4.697981 8.715926 10.844399 6.089929 7.023120 22 C 6.071660 9.943292 11.644671 6.977594 7.933016 23 C 6.761599 10.213892 11.231654 6.782808 7.978616 24 C 6.292323 9.306437 9.928588 5.624357 7.115307 25 C 4.977393 7.985379 8.986785 4.485521 6.090919 26 C 5.255763 2.374225 3.622611 2.353468 3.021831 27 C 6.417354 3.623484 2.346008 2.642538 3.658386 28 C 7.585750 4.077983 1.340607 4.027824 4.680060 29 C 7.827125 3.615584 2.348804 4.939848 5.159412 30 C 6.910549 2.342822 3.606040 4.791377 4.727204 31 C 5.590327 1.354131 4.064713 3.680789 3.696752 32 H 7.958661 6.951033 6.861254 4.774659 3.120917 33 H 6.794856 3.464482 4.972713 4.250345 2.136359 34 H 4.125042 4.779873 5.735083 0.975352 3.190013 35 H 2.837854 2.280414 6.220945 3.353738 4.118997 36 H 2.449669 7.229998 10.607334 6.051932 6.827116 37 H 4.422242 8.722981 11.369991 6.590893 7.274541 38 H 6.770291 10.805759 12.693029 7.999805 8.783506 39 H 7.118047 9.749375 9.771577 5.811504 7.442703 40 H 4.918929 7.365149 7.976889 3.632596 5.589641 41 H 6.558010 4.511634 2.590806 2.242191 3.761011 42 H 8.861002 4.504017 2.591438 5.983624 6.128571 43 H 7.348253 2.553651 4.506439 5.760762 5.460257 44 H 4.157648 2.309338 6.128250 3.357542 2.073990 45 H 3.482621 3.832947 6.766296 2.730797 2.038834 46 H 4.209652 4.649936 5.476889 2.607621 5.160693 47 H 3.466752 4.391339 6.574076 3.932589 5.952672 48 H 4.608262 3.474722 4.879400 3.345552 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407445 6.399593 0.000000 9 N 9.147756 11.213723 7.629165 0.000000 10 C 1.320563 1.357126 5.695732 9.899189 0.000000 11 C 2.202454 1.319406 5.645930 11.307578 2.083457 12 C 2.425764 3.598468 3.370365 10.045693 3.464658 13 C 3.299299 4.400737 2.971880 10.016482 4.284943 14 C 4.597963 5.887666 2.477623 10.048623 5.715031 15 C 5.727991 6.915272 3.170484 10.356417 6.766445 16 C 4.681942 6.409822 1.303354 8.889253 5.953004 17 C 5.983634 8.011765 2.305145 7.757166 7.300077 18 C 5.197023 7.331405 1.377311 6.860092 6.498355 19 C 8.210817 10.337937 6.484091 1.162016 9.048369 20 C 5.583634 7.822394 2.460840 5.391211 6.796475 21 C 6.493459 8.751372 3.730162 4.830020 7.663108 22 C 7.220344 9.469325 4.874548 3.508034 8.277820 23 C 7.151542 9.348798 5.086615 2.591456 8.110706 24 C 6.331495 8.480358 4.247782 3.510869 7.290580 25 C 5.495769 7.678225 2.867030 4.833140 6.592547 26 C 4.047801 4.375080 4.429343 11.356319 4.673524 27 C 4.427003 4.466429 5.190007 11.531329 4.796125 28 C 5.519070 5.054729 6.539372 12.847352 5.656083 29 C 6.211272 5.533496 7.210299 13.932694 6.339051 30 C 5.947888 5.455651 6.688419 13.798164 6.246274 31 C 4.934779 4.898446 5.362024 12.575454 5.464422 32 H 2.099309 2.149225 6.308734 9.585602 1.081598 33 H 3.231160 2.146964 6.147777 12.257568 3.143788 34 H 3.198247 4.959851 1.940036 8.170487 4.321210 35 H 5.080251 6.138091 3.321386 10.944605 6.141167 36 H 6.850774 8.902081 3.348495 7.711348 8.151833 37 H 6.858276 9.078464 4.070718 5.633920 8.056184 38 H 8.050621 10.283101 5.833969 3.487421 9.077166 39 H 6.597236 8.623158 4.888288 3.493158 7.431677 40 H 5.087775 7.157491 2.517923 5.648651 6.159708 41 H 4.208780 4.508561 4.934874 10.726434 4.582089 42 H 7.160709 6.261827 8.283992 14.935701 7.167761 43 H 6.743659 6.137940 7.447229 14.707747 7.019594 44 H 3.253562 3.964677 4.090118 10.980786 4.115315 45 H 2.502577 4.182253 2.757482 9.223700 3.735548 46 H 5.619886 6.927981 2.987946 9.629836 6.637201 47 H 6.623553 7.908473 3.466886 10.530178 7.726161 48 H 6.082408 6.931893 4.177897 11.320047 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552581 0.000000 14 C 4.789379 2.543931 1.564330 0.000000 15 C 5.876954 3.914955 2.558541 1.532841 0.000000 16 C 5.439771 2.965329 2.520033 1.502987 2.479412 17 C 7.200649 4.781538 4.814416 3.912116 4.671186 18 C 6.653077 4.379668 4.269477 3.668593 4.344505 19 C 10.345567 8.967801 8.932330 8.917769 9.256029 20 C 7.362027 5.360789 5.283602 4.931353 5.474618 21 C 8.355225 6.404936 6.529030 6.143692 6.764602 22 C 9.231563 7.485499 7.596225 7.341412 7.878849 23 C 9.227460 7.676943 7.631442 7.540367 7.927117 24 C 8.336119 6.830742 6.599258 6.595192 6.865337 25 C 7.360772 5.630799 5.342875 5.233300 5.556220 26 C 3.298548 2.513519 1.523522 2.534445 2.996438 27 C 3.697016 3.578313 2.531584 3.620624 3.664302 28 C 4.367188 4.718799 3.806459 4.768362 4.659539 29 C 4.692724 5.077796 4.349494 5.121800 5.099154 30 C 4.379341 4.391188 3.847979 4.419978 4.640403 31 C 3.689195 3.108520 2.562031 3.122544 3.617471 32 H 3.127792 4.450580 5.212157 6.616898 7.616002 33 H 1.081251 2.861440 3.567823 4.866346 5.897124 34 H 4.331505 2.644311 1.922164 2.491939 3.088023 35 H 4.919497 2.741595 2.168124 1.093890 2.155003 36 H 8.121499 5.739924 5.873743 4.948482 5.670676 37 H 8.602710 6.557170 6.819698 6.309597 7.042939 38 H 10.072306 8.348298 8.559053 8.273625 8.858614 39 H 8.581082 7.288044 6.941257 7.071715 7.207657 40 H 6.804845 5.139546 4.623165 4.606739 4.782841 41 H 3.967105 3.815768 2.721548 3.861043 3.816137 42 H 5.525355 6.125503 5.433292 6.173158 6.064318 43 H 5.038033 5.072266 4.697020 5.094320 5.353668 44 H 2.734473 1.091648 2.187361 2.820474 4.229290 45 H 3.303462 1.091639 2.176962 2.726909 4.170089 46 H 6.042056 4.213963 2.776882 2.166411 1.092301 47 H 6.835201 4.710728 3.511544 2.171985 1.093121 48 H 5.861902 4.238157 2.825150 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539410 4.941110 3.761870 2.452637 2.423042 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241379 5.755246 10.300163 6.765642 27 C 4.871232 7.236136 6.556594 10.540032 7.376695 28 C 6.125651 8.527967 7.909056 11.876575 8.756629 29 C 6.573433 8.982765 8.551637 12.922252 9.550058 30 C 5.866977 8.208801 7.960309 12.737005 9.094015 31 C 4.524784 6.846646 6.606911 11.493842 7.764302 32 H 6.732509 7.888366 6.999154 8.828230 7.084284 33 H 5.726789 7.628292 7.211466 11.266639 8.067326 34 H 2.451106 4.200383 3.185384 7.108878 3.792866 35 H 2.118398 4.258545 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213957 6.603451 2.937840 37 H 4.826420 2.740228 2.728119 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671566 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593831 2.150249 41 H 4.889460 7.136067 6.280207 9.778163 6.913796 42 H 7.638219 10.049857 9.628576 13.940958 10.620975 43 H 6.510790 8.766365 8.659658 13.628458 9.868003 44 H 3.388305 5.143719 5.011411 9.887126 6.131581 45 H 2.546028 3.913095 3.528342 8.131798 4.476688 46 H 2.764296 4.797984 4.187320 8.566621 5.081698 47 H 2.690422 4.481690 4.391620 9.421620 5.574945 48 H 3.434131 5.704588 5.400961 10.235593 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401527 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037598 9.080602 9.038033 7.930060 6.717720 27 C 8.707728 9.617752 9.376164 8.155202 7.068186 28 C 10.090597 11.001340 10.736286 9.493943 8.430753 29 C 10.847252 11.857697 11.719388 10.531993 9.387515 30 C 10.325626 11.435616 11.459811 10.366927 9.134054 31 C 8.970774 10.104164 10.188846 9.147706 7.883550 32 H 7.856350 8.302387 8.032837 7.270362 6.765217 33 H 9.090414 10.050061 10.099602 9.188379 8.133990 34 H 5.120950 6.012346 5.856927 4.738831 3.549826 35 H 6.800446 8.070158 8.399506 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262538 9.057904 8.684974 7.412166 6.426449 42 H 11.924952 12.924542 12.757690 11.549906 10.427112 43 H 11.052803 12.215039 12.322641 11.275967 10.010498 44 H 7.097356 8.255520 8.567668 7.788487 6.551785 45 H 5.418698 6.521398 6.821671 6.100855 4.908234 46 H 6.437716 7.422975 7.300841 6.143239 4.914355 47 H 6.771940 7.925519 8.078733 7.113237 5.803314 48 H 7.827888 8.929392 8.929065 7.816121 6.534960 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386270 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380416 2.724132 2.395103 1.384801 32 H 5.649034 5.638972 6.474523 7.246102 7.254682 33 H 3.121887 3.604820 4.014642 4.035520 3.598856 34 H 3.194434 3.608133 4.993257 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295116 8.312036 9.598534 10.022272 9.203344 37 H 8.338225 9.149177 10.518460 11.160994 10.515029 38 H 10.059380 10.641806 12.027396 12.854200 12.386081 39 H 8.155154 8.195952 9.481298 10.612250 10.588794 40 H 5.896985 6.131473 7.471932 8.478040 8.316509 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729649 3.974614 4.910840 4.965854 4.034610 45 H 3.459108 4.487518 5.711463 6.131350 5.425713 46 H 3.320581 3.653286 4.737904 5.443980 5.226278 47 H 4.006244 4.726043 5.640876 5.962960 5.409415 48 H 2.663618 3.188238 3.928230 4.239070 3.853190 31 32 33 34 35 31 C 0.000000 32 H 6.506824 0.000000 33 H 3.109047 4.159219 0.000000 34 H 4.433170 4.951909 4.910489 0.000000 35 H 2.824019 7.117037 4.795812 3.492952 0.000000 36 H 7.843572 8.688684 8.556284 5.241778 5.201965 37 H 9.137489 8.315093 9.275443 5.649707 6.813027 38 H 11.038946 9.057760 10.896026 7.036250 8.940052 39 H 9.446143 7.324175 9.455360 5.024241 8.080819 40 H 7.124806 6.403499 7.536303 2.762066 5.623165 41 H 3.368414 5.283118 4.149026 3.165932 4.518270 42 H 3.389596 8.032567 4.802508 6.928984 6.056088 43 H 2.135099 8.047871 4.126008 6.554353 4.566536 44 H 2.794038 5.150831 2.702174 3.633598 2.572183 45 H 4.099028 4.582079 3.798093 2.546473 3.019066 46 H 4.247926 7.379904 6.214279 2.662287 3.061599 47 H 4.429263 8.570761 6.827304 3.900320 2.516915 48 H 3.068382 7.874461 5.718099 3.756733 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309156 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298197 4.957104 4.301408 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213063 8.815032 10.103625 7.350897 5.444919 42 H 11.085365 12.244304 13.926232 11.589038 9.497607 43 H 9.711229 11.158576 13.134058 11.550440 9.235035 44 H 6.035352 7.109108 9.065096 8.302738 6.104954 45 H 4.819084 5.519186 7.341719 6.673091 4.592414 46 H 5.809589 6.874464 8.449168 6.369760 4.033478 47 H 5.372383 6.959679 8.856039 7.531701 5.145094 48 H 6.701132 8.108009 9.919669 8.081820 5.695779 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965281 4.514080 0.000000 45 H 4.563388 7.190071 6.074722 1.773866 0.000000 46 H 3.492364 6.400423 6.061845 4.762901 4.395576 47 H 4.894382 6.878343 5.989840 4.918715 4.817701 48 H 3.550520 5.137166 4.551634 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211575290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000022 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3515 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1100 308. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000337 -0.000001049 -0.000000866 2 9 0.000000029 -0.000000251 -0.000000248 3 9 0.000001120 0.000001332 0.000000445 4 8 0.000000520 0.000000349 -0.000000176 5 7 -0.000000790 0.000000823 0.000000384 6 7 -0.000000509 0.000000205 0.000000794 7 7 -0.000001030 0.000001070 0.000001259 8 7 -0.000000200 -0.000000282 -0.000000367 9 7 -0.000000262 -0.000000085 0.000000039 10 6 -0.000000814 0.000000534 0.000001077 11 6 -0.000000807 -0.000000087 0.000000726 12 6 -0.000000455 -0.000000430 0.000000117 13 6 -0.000000200 0.000000687 0.000000015 14 6 0.000000371 -0.000000240 -0.000000478 15 6 0.000000814 -0.000000259 -0.000000500 16 6 0.000000339 -0.000000631 -0.000000438 17 6 -0.000000083 -0.000000919 -0.000000848 18 6 -0.000000050 -0.000000870 -0.000000346 19 6 -0.000000230 -0.000000226 0.000000037 20 6 -0.000000122 -0.000000522 -0.000000304 21 6 -0.000000408 -0.000000833 -0.000000638 22 6 -0.000000148 -0.000000798 -0.000000388 23 6 -0.000000363 -0.000000218 -0.000000138 24 6 -0.000000052 -0.000000034 -0.000000009 25 6 0.000000140 -0.000000176 -0.000000088 26 6 0.000000427 0.000000207 0.000000153 27 6 0.000000591 0.000000735 0.000000304 28 6 0.000000406 0.000001079 0.000000649 29 6 0.000000749 0.000000774 0.000000176 30 6 0.000000372 0.000000395 0.000000139 31 6 0.000000044 0.000000387 0.000000116 32 1 -0.000000959 0.000000889 0.000001313 33 1 -0.000000596 0.000000451 0.000000773 34 1 0.000000076 0.000000052 0.000000365 35 1 0.000000122 -0.000000469 -0.000000450 36 1 -0.000000296 -0.000001348 -0.000000846 37 1 -0.000000618 -0.000001085 -0.000000553 38 1 -0.000000621 -0.000000912 -0.000000384 39 1 0.000000224 0.000000264 0.000000114 40 1 0.000000267 0.000000056 -0.000000136 41 1 0.000000628 0.000000909 0.000000352 42 1 0.000000757 0.000001003 0.000000399 43 1 0.000000293 0.000000263 0.000000067 44 1 -0.000000520 -0.000000233 0.000000073 45 1 -0.000000561 -0.000000220 0.000000192 46 1 0.000000903 0.000000079 -0.000000521 47 1 0.000000882 -0.000000410 -0.000000858 48 1 0.000000961 0.000000040 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001348 RMS 0.000000575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000079 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 23 DE= 6.78D-11 DEPred=-1.74D-11 R=-3.89D+00 Trust test=-3.89D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00234 0.00268 0.00305 0.00359 0.00768 Eigenvalues --- 0.00966 0.01046 0.01358 0.01460 0.01623 Eigenvalues --- 0.01803 0.01878 0.02040 0.02072 0.02078 Eigenvalues --- 0.02139 0.02148 0.02181 0.02184 0.02191 Eigenvalues --- 0.02194 0.02212 0.02217 0.02220 0.02236 Eigenvalues --- 0.02243 0.02258 0.02267 0.02270 0.02327 Eigenvalues --- 0.02387 0.02488 0.02566 0.03148 0.04493 Eigenvalues --- 0.04697 0.04909 0.05251 0.05408 0.05557 Eigenvalues --- 0.05633 0.05905 0.06501 0.06757 0.07151 Eigenvalues --- 0.07348 0.08336 0.08703 0.09625 0.12662 Eigenvalues --- 0.15021 0.15389 0.15742 0.15898 0.15924 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16014 0.16053 0.16155 0.16744 0.18540 Eigenvalues --- 0.19115 0.19587 0.20645 0.21706 0.21981 Eigenvalues --- 0.22194 0.22895 0.22988 0.23389 0.23693 Eigenvalues --- 0.23901 0.24242 0.24624 0.24906 0.24963 Eigenvalues --- 0.25018 0.25098 0.25210 0.25851 0.26797 Eigenvalues --- 0.27703 0.29151 0.30033 0.30159 0.31096 Eigenvalues --- 0.32489 0.33329 0.33767 0.34457 0.34507 Eigenvalues --- 0.34612 0.34689 0.34793 0.35075 0.35330 Eigenvalues --- 0.35419 0.35452 0.35463 0.35484 0.35507 Eigenvalues --- 0.35734 0.35848 0.35907 0.36020 0.36147 Eigenvalues --- 0.39032 0.39401 0.41086 0.41755 0.42387 Eigenvalues --- 0.43092 0.44480 0.45309 0.45547 0.46605 Eigenvalues --- 0.46864 0.46994 0.47522 0.47566 0.47858 Eigenvalues --- 0.48129 0.48487 0.50304 0.50683 0.52514 Eigenvalues --- 0.53455 0.54171 0.54475 0.56195 0.59429 Eigenvalues --- 0.62893 0.64862 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.44830110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34062233D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.146109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972968 6.685674 2 9 0 -2.018489 10.802725 2.800189 3 9 0 2.366580 9.395223 -0.054844 4 8 0 1.083379 8.432578 4.455566 5 7 0 1.115330 11.190452 5.099050 6 7 0 2.097022 10.918153 5.982088 7 7 0 2.730038 12.575659 4.579130 8 7 0 -0.484681 7.382118 6.489047 9 7 0 3.758506 4.215858 11.982162 10 6 0 3.039209 11.773546 5.629282 11 6 0 1.511136 12.175298 4.271203 12 6 0 -0.112705 10.433344 5.106645 13 6 0 -0.057030 9.194293 4.172751 14 6 0 -1.349036 8.335052 4.371637 15 6 0 -1.352170 7.108864 3.451824 16 6 0 -1.469123 7.889808 5.802129 17 6 0 -2.181893 7.279905 8.045555 18 6 0 -0.861539 7.036548 7.767930 19 6 0 2.977796 4.698283 11.269393 20 6 0 0.125556 6.445498 8.681325 21 6 0 -0.111893 6.374197 10.061049 22 6 0 0.817387 5.800589 10.912233 23 6 0 2.015279 5.290109 10.393832 24 6 0 2.267852 5.364699 9.018328 25 6 0 1.329317 5.937624 8.175089 26 6 0 0.056489 9.651384 2.723855 27 6 0 1.173934 9.306749 1.963453 28 6 0 1.281485 9.742306 0.651787 29 6 0 0.308413 10.522355 0.047124 30 6 0 -0.810993 10.873872 0.793773 31 6 0 -0.916154 10.437337 2.103754 32 1 0 3.982967 11.823872 6.155250 33 1 0 0.886120 12.564638 3.479450 34 1 0 0.931541 8.013623 5.323168 35 1 0 -2.212457 8.963226 4.133945 36 1 0 -2.731944 7.071862 8.951964 37 1 0 -1.024005 6.787132 10.479761 38 1 0 0.627650 5.752033 11.979100 39 1 0 3.196185 4.971125 8.618309 40 1 0 1.519933 5.990315 7.109037 41 1 0 1.954617 8.701584 2.407152 42 1 0 0.428278 10.844596 -0.981047 43 1 0 -1.604694 11.481726 0.373491 44 1 0 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6.320666 9.527835 4.987852 5.903045 18 C 2.541483 6.340432 8.785209 4.086975 5.318445 19 C 8.186117 11.573872 12.274901 7.997626 9.148234 20 C 3.980877 7.626934 9.489137 4.766860 6.027183 21 C 4.697982 8.715908 10.844387 6.089914 7.023092 22 C 6.071661 9.943279 11.644662 6.977583 7.933000 23 C 6.761597 10.213894 11.231661 6.782813 7.978639 24 C 6.292321 9.306455 9.928611 5.624381 7.115367 25 C 4.977391 7.985397 8.986807 4.485547 6.090977 26 C 5.255757 2.374225 3.622611 2.353468 3.021824 27 C 6.417352 3.623484 2.346008 2.642537 3.658379 28 C 7.585747 4.077983 1.340607 4.027824 4.680051 29 C 7.827121 3.615584 2.348804 4.939848 5.159401 30 C 6.910542 2.342822 3.606040 4.791377 4.727193 31 C 5.590317 1.354131 4.064713 3.680789 3.696742 32 H 7.958656 6.951019 6.861218 4.774664 3.120917 33 H 6.794820 3.464461 4.972744 4.250369 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190023 35 H 2.837851 2.280414 6.220945 3.353738 4.118996 36 H 2.449670 7.229986 10.607335 6.051928 6.827097 37 H 4.422244 8.722947 11.369965 6.590864 7.274478 38 H 6.770292 10.805737 12.693011 7.999786 8.783469 39 H 7.118045 9.749405 9.771615 5.811543 7.442793 40 H 4.918924 7.365181 7.976929 3.632648 5.589738 41 H 6.558010 4.511634 2.590806 2.242191 3.761007 42 H 8.860999 4.504017 2.591438 5.983624 6.128559 43 H 7.348244 2.553650 4.506439 5.760762 5.460245 44 H 4.157612 2.309341 6.128254 3.357542 2.073988 45 H 3.482601 3.832953 6.766293 2.730794 2.038835 46 H 4.209664 4.649942 5.476902 2.607621 5.160697 47 H 3.466774 4.391340 6.574083 3.932589 5.952673 48 H 4.608275 3.474729 4.879404 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407464 6.399614 0.000000 9 N 9.147796 11.213782 7.629165 0.000000 10 C 1.320563 1.357126 5.695756 9.899249 0.000000 11 C 2.202454 1.319406 5.645944 11.307619 2.083457 12 C 2.425765 3.598468 3.370367 10.045703 3.464658 13 C 3.299293 4.400742 2.971882 10.016488 4.284942 14 C 4.597965 5.887669 2.477622 10.048623 5.715034 15 C 5.727988 6.915279 3.170477 10.356406 6.766447 16 C 4.681949 6.409827 1.303353 8.889253 5.953013 17 C 5.983632 8.011752 2.305145 7.757164 7.300075 18 C 5.197035 7.331414 1.377311 6.860092 6.498370 19 C 8.210855 10.337991 6.484091 1.162016 9.048424 20 C 5.583655 7.822417 2.460840 5.391210 6.796502 21 C 6.493440 8.751351 3.730158 4.830020 7.663092 22 C 7.220336 9.469318 4.874545 3.508034 8.277818 23 C 7.151577 9.348844 5.086615 2.591456 8.110754 24 C 6.331571 8.480450 4.247785 3.510868 7.290676 25 C 5.495843 7.678310 2.867035 4.833140 6.592636 26 C 4.047785 4.375076 4.429345 11.356325 4.673511 27 C 4.426979 4.466430 5.190010 11.531337 4.796108 28 C 5.519042 5.054722 6.539375 12.847360 5.656058 29 C 6.211246 5.533480 7.210302 13.932702 6.339024 30 C 5.947868 5.455631 6.688420 13.798171 6.246249 31 C 4.934763 4.898431 5.362025 12.575460 5.464404 32 H 2.099310 2.149225 6.308761 9.585675 1.081598 33 H 3.231160 2.146963 6.147787 12.257604 3.143788 34 H 3.198252 4.959875 1.940040 8.170492 4.321226 35 H 5.080254 6.138087 3.321387 10.944606 6.141167 36 H 6.850769 8.902062 3.348495 7.711343 8.151826 37 H 6.858222 9.078399 4.070710 5.633921 8.056127 38 H 8.050590 10.283066 5.833965 3.487421 9.077137 39 H 6.597345 8.623293 4.888294 3.493156 7.431814 40 H 5.087890 7.157621 2.517932 5.648651 6.159841 41 H 4.208756 4.508572 4.934878 10.726442 4.582076 42 H 7.160682 6.261809 8.283994 14.935708 7.167731 43 H 6.743640 6.137914 7.447230 14.707753 7.019569 44 H 3.253564 3.964671 4.090113 10.980790 4.115314 45 H 2.502583 4.182252 2.757485 9.223704 3.735551 46 H 5.619883 6.927997 2.987936 9.629822 6.637208 47 H 6.623554 7.908479 3.466880 10.530167 7.726165 48 H 6.082399 6.931896 4.177891 11.320036 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369752 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876960 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965323 2.520032 1.502987 2.479412 17 C 7.200629 4.781517 4.814409 3.912116 4.671194 18 C 6.653078 4.379659 4.269475 3.668592 4.344505 19 C 10.345604 8.967809 8.932335 8.917769 9.256020 20 C 7.362039 5.360786 5.283602 4.931353 5.474615 21 C 8.355197 6.404904 6.529013 6.143686 6.764605 22 C 9.231548 7.485475 7.596212 7.341408 7.878849 23 C 9.227491 7.676948 7.631446 7.540366 7.927109 24 C 8.336191 6.830774 6.599279 6.595196 6.865321 25 C 7.360839 5.630832 5.342898 5.233305 5.556204 26 C 3.298548 2.513518 1.523521 2.534446 2.996442 27 C 3.697024 3.578311 2.531584 3.620625 3.664308 28 C 4.367191 4.718798 3.806458 4.768363 4.659545 29 C 4.692718 5.077796 4.349494 5.121801 5.099161 30 C 4.379328 4.391189 3.847979 4.419979 4.640409 31 C 3.689184 3.108520 2.562031 3.122544 3.617476 32 H 3.127792 4.450581 5.212156 6.616902 7.616003 33 H 1.081251 2.861439 3.567832 4.866346 5.897133 34 H 4.331524 2.644311 1.922164 2.491939 3.088018 35 H 4.919491 2.741596 2.168124 1.093890 2.155003 36 H 8.121473 5.739900 5.873735 4.948482 5.670686 37 H 8.602643 6.557111 6.819666 6.309586 7.042947 38 H 10.072267 8.348259 8.559032 8.273618 8.858618 39 H 8.581190 7.288098 6.941292 7.071722 7.207636 40 H 6.804953 5.139609 4.623209 4.606748 4.782816 41 H 3.967121 3.815766 2.721548 3.861045 3.816142 42 H 5.525348 6.125503 5.433292 6.173159 6.064326 43 H 5.038015 5.072266 4.697020 5.094320 5.353674 44 H 2.734466 1.091648 2.187360 2.820469 4.229287 45 H 3.303460 1.091639 2.176962 2.726913 4.170090 46 H 6.042070 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861906 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609107 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300168 6.765643 27 C 4.871233 7.236134 6.556594 10.540039 7.376697 28 C 6.125652 8.527966 7.909056 11.876582 8.756631 29 C 6.573433 8.982761 8.551637 12.922258 9.550059 30 C 5.866976 8.208794 7.960307 12.737011 9.094015 31 C 4.524782 6.846639 6.606908 11.493848 7.764301 32 H 6.732521 7.888370 6.999175 8.828298 7.084320 33 H 5.726783 7.628265 7.211461 11.266671 8.067332 34 H 2.451106 4.200381 3.185384 7.108884 3.792867 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826413 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181802 5.880666 4.631872 2.674021 3.406832 40 H 3.774988 4.030338 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280209 9.778171 6.913800 42 H 7.638219 10.049854 9.628576 13.940965 10.620977 43 H 6.510788 8.766357 8.659655 13.628463 9.868002 44 H 3.388292 5.143688 5.011394 9.887128 6.131571 45 H 2.546026 3.913073 3.528332 8.131800 4.476682 46 H 2.764295 4.797992 4.187318 8.566608 5.081692 47 H 2.690425 4.481706 4.391623 9.421610 5.574943 48 H 3.434131 5.704596 5.400960 10.235582 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037582 9.080590 9.038038 7.930081 6.717742 27 C 8.707714 9.617741 9.376170 8.155224 7.068209 28 C 10.090583 11.001330 10.736291 9.493965 8.430775 29 C 10.847238 11.857686 11.719393 10.532014 9.387535 30 C 10.325610 11.435604 11.459815 10.366947 9.134074 31 C 8.970757 10.104152 10.188849 9.147725 7.883569 32 H 7.856342 8.302392 8.032897 7.270471 6.765317 33 H 9.090382 10.050042 10.099627 9.188443 8.134050 34 H 5.120936 6.012336 5.856932 4.738853 3.549852 35 H 6.800441 8.070155 8.399507 7.541867 6.166787 36 H 2.929415 4.249299 5.271599 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143868 1.084241 41 H 8.262526 9.057895 8.684981 7.412190 6.426474 42 H 11.924938 12.924532 12.757695 11.549927 10.427132 43 H 11.052787 12.215026 12.322645 11.275985 10.010516 44 H 7.097318 8.255491 8.567668 7.788512 6.551811 45 H 5.418662 6.521370 6.821671 6.100883 4.908266 46 H 6.437717 7.422973 7.300829 6.143218 4.914333 47 H 6.771953 7.925528 8.078725 7.113214 5.803291 48 H 7.827888 8.929390 8.929056 7.816106 6.534946 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649018 5.638949 6.474491 7.246068 7.254653 33 H 3.121900 3.604847 4.014666 4.035533 3.598853 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338194 9.149148 10.518432 11.160965 10.514998 38 H 10.059360 10.641787 12.027377 12.854180 12.386060 39 H 8.155188 8.195990 9.481335 10.612285 10.588827 40 H 5.897025 6.131516 7.471972 8.478076 8.316544 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729652 3.974617 4.910844 4.965859 4.034615 45 H 3.459109 4.487516 5.711461 6.131350 5.425715 46 H 3.320589 3.653298 4.737916 5.443992 5.226288 47 H 4.006247 4.726048 5.640882 5.962965 5.409419 48 H 2.663622 3.188241 3.928234 4.239077 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506803 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951925 4.910510 0.000000 35 H 2.824018 7.117039 4.795802 3.492953 0.000000 36 H 7.843564 8.688685 8.556249 5.241775 5.201964 37 H 9.137457 8.315041 9.275372 5.649680 6.813015 38 H 11.038925 9.057737 10.895983 7.036232 8.940046 39 H 9.446175 7.324331 9.455459 5.024276 8.080828 40 H 7.124842 6.403642 7.536401 2.762119 5.623175 41 H 3.368415 5.283098 4.149060 3.165932 4.518271 42 H 3.389596 8.032530 4.802520 6.928984 6.056087 43 H 2.135099 8.047842 4.125995 6.554353 4.566534 44 H 2.794042 5.150831 2.702163 3.633596 2.572179 45 H 4.099031 4.582084 3.798088 2.546471 3.019075 46 H 4.247934 7.379910 6.214299 2.662282 3.061599 47 H 4.429266 8.570766 6.827307 3.900318 2.516913 48 H 3.068390 7.874454 5.718109 3.756726 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309176 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298185 4.957104 4.301407 0.000000 40 H 4.758633 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.815006 10.103607 7.350937 5.444965 42 H 11.085362 12.244275 13.926212 11.589073 9.497643 43 H 9.711220 11.158544 13.134036 11.550471 9.235067 44 H 6.035317 7.109042 9.065051 8.302785 6.105007 45 H 4.819059 5.519121 7.341676 6.673139 4.592475 46 H 5.809598 6.874471 8.449170 6.369732 4.033444 47 H 5.372402 6.959705 8.856056 7.531666 5.145052 48 H 6.701142 8.108014 9.919669 8.081800 5.695757 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965286 4.514085 0.000000 45 H 4.563384 7.190072 6.074726 1.773866 0.000000 46 H 3.492375 6.400435 6.061854 4.762899 4.395574 47 H 4.894388 6.878349 5.989844 4.918709 4.817704 48 H 3.550520 5.137173 4.551643 4.417714 4.731352 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311367 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0209530560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000021 0.000011 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2420 2213. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 725 42. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001110 -0.000000726 2 9 -0.000000037 -0.000000206 -0.000000158 3 9 0.000000950 0.000001375 0.000000554 4 8 0.000000390 0.000000395 -0.000000047 5 7 -0.000000703 -0.000000030 0.000000441 6 7 -0.000000855 0.000000696 0.000000839 7 7 -0.000000525 0.000000501 0.000001113 8 7 0.000000017 -0.000000370 -0.000000541 9 7 -0.000000312 -0.000000046 0.000000013 10 6 -0.000000802 0.000000811 0.000001026 11 6 -0.000000937 0.000000620 0.000001130 12 6 -0.000000309 -0.000000127 0.000000049 13 6 -0.000000058 0.000000203 -0.000000026 14 6 0.000000286 -0.000000365 -0.000000481 15 6 0.000000794 -0.000000109 -0.000000509 16 6 0.000000198 -0.000000487 -0.000000377 17 6 -0.000000299 -0.000001031 -0.000000753 18 6 -0.000000087 -0.000000640 -0.000000387 19 6 -0.000000102 -0.000000292 0.000000106 20 6 -0.000000118 -0.000000578 -0.000000355 21 6 -0.000000445 -0.000000813 -0.000000488 22 6 -0.000000494 -0.000000719 -0.000000327 23 6 -0.000000190 -0.000000316 -0.000000103 24 6 0.000000093 -0.000000008 -0.000000086 25 6 0.000000018 -0.000000093 -0.000000232 26 6 0.000000294 0.000000287 0.000000126 27 6 0.000000525 0.000000747 0.000000345 28 6 0.000000660 0.000001016 0.000000398 29 6 0.000000684 0.000000797 0.000000285 30 6 0.000000369 0.000000413 0.000000142 31 6 0.000000191 0.000000211 0.000000021 32 1 -0.000001043 0.000000845 0.000001252 33 1 -0.000000695 0.000000497 0.000000665 34 1 0.000000137 0.000000053 0.000000252 35 1 0.000000150 -0.000000463 -0.000000470 36 1 -0.000000361 -0.000001344 -0.000000891 37 1 -0.000000609 -0.000001153 -0.000000554 38 1 -0.000000653 -0.000000939 -0.000000348 39 1 0.000000291 0.000000281 0.000000069 40 1 0.000000333 0.000000080 -0.000000142 41 1 0.000000605 0.000000888 0.000000379 42 1 0.000000762 0.000001007 0.000000380 43 1 0.000000296 0.000000272 0.000000039 44 1 -0.000000578 -0.000000202 0.000000127 45 1 -0.000000526 -0.000000278 0.000000127 46 1 0.000000931 0.000000082 -0.000000491 47 1 0.000000929 -0.000000395 -0.000000861 48 1 0.000000953 0.000000039 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000565 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 0.000000054 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 24 DE= -1.23D-11 DEPred=-2.15D-11 R= 5.72D-01 Trust test= 5.72D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00221 0.00277 0.00311 0.00352 0.00763 Eigenvalues --- 0.00952 0.01042 0.01262 0.01480 0.01625 Eigenvalues --- 0.01803 0.01877 0.02038 0.02070 0.02078 Eigenvalues --- 0.02139 0.02148 0.02180 0.02184 0.02190 Eigenvalues --- 0.02193 0.02211 0.02216 0.02219 0.02236 Eigenvalues --- 0.02243 0.02258 0.02266 0.02270 0.02385 Eigenvalues --- 0.02417 0.02481 0.02614 0.03141 0.04422 Eigenvalues --- 0.04670 0.04830 0.05231 0.05414 0.05559 Eigenvalues --- 0.05630 0.05945 0.06518 0.06805 0.07210 Eigenvalues --- 0.07467 0.08337 0.08736 0.09622 0.12668 Eigenvalues --- 0.14945 0.15492 0.15714 0.15894 0.15925 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16014 0.16057 0.16157 0.16667 0.18587 Eigenvalues --- 0.19067 0.19592 0.20617 0.21549 0.21988 Eigenvalues --- 0.22202 0.22873 0.23035 0.23380 0.23694 Eigenvalues --- 0.23889 0.24192 0.24653 0.24901 0.24965 Eigenvalues --- 0.25002 0.25094 0.25167 0.25845 0.26683 Eigenvalues --- 0.27619 0.29156 0.30131 0.30196 0.31133 Eigenvalues --- 0.32588 0.33337 0.33685 0.34450 0.34506 Eigenvalues --- 0.34599 0.34676 0.34792 0.35149 0.35329 Eigenvalues --- 0.35419 0.35446 0.35462 0.35485 0.35506 Eigenvalues --- 0.35738 0.35873 0.35917 0.36027 0.36152 Eigenvalues --- 0.39020 0.39396 0.41086 0.41747 0.42375 Eigenvalues --- 0.43015 0.44418 0.44974 0.45538 0.46591 Eigenvalues --- 0.46845 0.46998 0.47492 0.47670 0.47908 Eigenvalues --- 0.48130 0.48624 0.50016 0.50833 0.52489 Eigenvalues --- 0.53287 0.54151 0.54475 0.56198 0.59372 Eigenvalues --- 0.62985 0.64984 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.85096785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21014916D-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 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.14063 D85 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D87 -3.11563 0.00000 0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 -0.00000 0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D92 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12462 -0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.156588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961781 7.972952 6.685671 2 9 0 -2.018489 10.802737 2.800191 3 9 0 2.366561 9.395200 -0.054855 4 8 0 1.083372 8.432578 4.455564 5 7 0 1.115344 11.190442 5.099054 6 7 0 2.097016 10.918144 5.982115 7 7 0 2.730086 12.575612 4.579137 8 7 0 -0.484684 7.382132 6.489050 9 7 0 3.758524 4.215893 11.982162 10 6 0 3.039225 11.773514 5.629310 11 6 0 1.511180 12.175269 4.271198 12 6 0 -0.112701 10.433351 5.106641 13 6 0 -0.057035 9.194297 4.172750 14 6 0 -1.349044 8.335063 4.371641 15 6 0 -1.352189 7.108877 3.451825 16 6 0 -1.469129 7.889816 5.802132 17 6 0 -2.181901 7.279887 8.045550 18 6 0 -0.861544 7.036547 7.767930 19 6 0 2.977811 4.698311 11.269393 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111918 6.374148 10.061042 22 6 0 0.817366 5.800548 10.912225 23 6 0 2.015288 5.290128 10.393831 24 6 0 2.267885 5.364772 9.018334 25 6 0 1.329345 5.937689 8.175095 26 6 0 0.056482 9.651384 2.723852 27 6 0 1.173922 9.306739 1.963446 28 6 0 1.281471 9.742292 0.651779 29 6 0 0.308401 10.522347 0.047118 30 6 0 -0.810999 10.873872 0.793770 31 6 0 -0.916159 10.437341 2.103753 32 1 0 3.982975 11.823832 6.155292 33 1 0 0.886185 12.564606 3.479427 34 1 0 0.931534 8.013627 5.323168 35 1 0 -2.212462 8.963242 4.133953 36 1 0 -2.731956 7.071833 8.951955 37 1 0 -1.024054 6.787033 10.479750 38 1 0 0.627610 5.751949 11.979087 39 1 0 3.196240 4.971246 8.618320 40 1 0 1.519980 5.990420 7.109049 41 1 0 1.954602 8.701570 2.407145 42 1 0 0.428265 10.844584 -0.981055 43 1 0 -1.604698 11.481731 0.373490 44 1 0 -0.937369 11.088967 4.820659 45 1 0 -0.265812 10.108336 6.137465 46 1 0 -0.463424 6.500627 3.634174 47 1 0 -2.239534 6.496796 3.633182 48 1 0 -1.354702 7.415227 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898411 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641971 4.240218 4.787180 0.000000 5 N 5.430704 3.905893 5.599215 2.832122 0.000000 6 N 5.895810 5.203397 6.231936 3.088021 1.348192 7 N 7.617041 5.371843 5.632144 4.460007 2.190068 8 N 2.554161 5.259351 7.416517 2.774401 4.358371 9 N 9.345096 12.691295 13.177730 9.032527 10.149281 10 C 7.181382 5.875950 6.198273 4.045355 2.079053 11 C 6.595190 4.062791 5.212983 3.771571 1.346074 12 C 4.082176 3.014661 5.819410 2.420244 1.442685 13 C 4.030386 2.884146 4.877173 1.400259 2.493413 14 C 2.843726 3.001171 5.875668 2.435816 3.841293 15 C 3.714185 3.809617 5.599391 2.948157 5.045915 16 C 1.736538 4.218833 7.161214 2.936510 4.250641 17 C 1.714008 6.320677 9.527834 4.987855 5.903059 18 C 2.541483 6.340436 8.785207 4.086975 5.318442 19 C 8.186118 11.573867 12.274892 7.997619 9.148203 20 C 3.980877 7.626935 9.489133 4.766857 6.027171 21 C 4.697981 8.715926 10.844399 6.089929 7.023118 22 C 6.071660 9.943292 11.644671 6.977593 7.933014 23 C 6.761599 10.213892 11.231654 6.782807 7.978613 24 C 6.292323 9.306437 9.928588 5.624356 7.115303 25 C 4.977393 7.985379 8.986784 4.485520 6.090915 26 C 5.255763 2.374225 3.622611 2.353469 3.021833 27 C 6.417354 3.623484 2.346008 2.642538 3.658388 28 C 7.585749 4.077983 1.340607 4.027825 4.680063 29 C 7.827125 3.615584 2.348804 4.939849 5.159415 30 C 6.910549 2.342822 3.606040 4.791377 4.727207 31 C 5.590327 1.354131 4.064713 3.680789 3.696754 32 H 7.958657 6.951036 6.861266 4.774660 3.120917 33 H 6.794860 3.464487 4.972705 4.250339 2.136359 34 H 4.125042 4.779873 5.735083 0.975352 3.190011 35 H 2.837854 2.280414 6.220945 3.353738 4.118997 36 H 2.449669 7.229998 10.607334 6.051932 6.827115 37 H 4.422242 8.722981 11.369991 6.590893 7.274539 38 H 6.770291 10.805759 12.693029 7.999805 8.783504 39 H 7.118047 9.749375 9.771576 5.811503 7.442698 40 H 4.918929 7.365148 7.976888 3.632595 5.589637 41 H 6.558010 4.511634 2.590806 2.242191 3.761012 42 H 8.861002 4.504017 2.591438 5.983624 6.128574 43 H 7.348253 2.553651 4.506439 5.760762 5.460260 44 H 4.157651 2.309337 6.128249 3.357542 2.073990 45 H 3.482620 3.832944 6.766297 2.730797 2.038834 46 H 4.209651 4.649936 5.476888 2.607623 5.160693 47 H 3.466751 4.391339 6.574076 3.932590 5.952671 48 H 4.608262 3.474722 4.879400 3.345553 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407441 6.399589 0.000000 9 N 9.147750 11.213713 7.629165 0.000000 10 C 1.320563 1.357126 5.695728 9.899180 0.000000 11 C 2.202454 1.319406 5.645928 11.307572 2.083457 12 C 2.425764 3.598469 3.370366 10.045694 3.464658 13 C 3.299301 4.400736 2.971880 10.016482 4.284945 14 C 4.597963 5.887666 2.477623 10.048624 5.715031 15 C 5.727993 6.915272 3.170484 10.356418 6.766446 16 C 4.681939 6.409821 1.303354 8.889254 5.953002 17 C 5.983629 8.011762 2.305145 7.757166 7.300073 18 C 5.197019 7.331401 1.377311 6.860093 6.498349 19 C 8.210811 10.337928 6.484091 1.162016 9.048359 20 C 5.583629 7.822388 2.460840 5.391211 6.796467 21 C 6.493453 8.751367 3.730162 4.830019 7.663100 22 C 7.220338 9.469318 4.874548 3.508034 8.277812 23 C 7.151537 9.348790 5.086615 2.591456 8.110697 24 C 6.331490 8.480349 4.247782 3.510869 7.290571 25 C 5.495763 7.678217 2.867031 4.833141 6.592539 26 C 4.047807 4.375083 4.429342 11.356318 4.673529 27 C 4.427011 4.466431 5.190007 11.531329 4.796132 28 C 5.519078 5.054733 6.539372 12.847352 5.656092 29 C 6.211279 5.533502 7.210299 13.932694 6.339060 30 C 5.947894 5.455658 6.688419 13.798164 6.246281 31 C 4.934783 4.898451 5.362024 12.575453 5.464427 32 H 2.099310 2.149225 6.308729 9.585590 1.081598 33 H 3.231160 2.146964 6.147775 12.257562 3.143788 34 H 3.198247 4.959847 1.940035 8.170487 4.321208 35 H 5.080251 6.138093 3.321386 10.944605 6.141167 36 H 6.850768 8.902079 3.348495 7.711348 8.151828 37 H 6.858270 9.078460 4.070719 5.633920 8.056177 38 H 8.050614 10.283094 5.833969 3.487420 9.077158 39 H 6.597231 8.623148 4.888288 3.493158 7.431668 40 H 5.087771 7.157483 2.517923 5.648651 6.159701 41 H 4.208788 4.508561 4.934874 10.726434 4.582095 42 H 7.160717 6.261834 8.283991 14.935701 7.167771 43 H 6.743664 6.137947 7.447229 14.707747 7.019601 44 H 3.253561 3.964678 4.090120 10.980787 4.115315 45 H 2.502575 4.182253 2.757482 9.223701 3.735547 46 H 5.619888 6.927980 2.987946 9.629837 6.637203 47 H 6.623554 7.908473 3.466886 10.530179 7.726161 48 H 6.082411 6.931895 4.177897 11.320048 6.979335 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369746 1.552581 0.000000 14 C 4.789379 2.543931 1.564330 0.000000 15 C 5.876954 3.914955 2.558541 1.532841 0.000000 16 C 5.439771 2.965329 2.520033 1.502987 2.479412 17 C 7.200649 4.781539 4.814416 3.912116 4.671185 18 C 6.653075 4.379669 4.269477 3.668593 4.344505 19 C 10.345561 8.967801 8.932330 8.917770 9.256030 20 C 7.362024 5.360789 5.283602 4.931354 5.474619 21 C 8.355222 6.404937 6.529030 6.143692 6.764602 22 C 9.231559 7.485499 7.596225 7.341413 7.878849 23 C 9.227455 7.676943 7.631442 7.540367 7.927118 24 C 8.336113 6.830742 6.599258 6.595192 6.865338 25 C 7.360767 5.630798 5.342875 5.233301 5.556220 26 C 3.298549 2.513519 1.523522 2.534445 2.996438 27 C 3.697015 3.578313 2.531584 3.620623 3.664302 28 C 4.367188 4.718799 3.806459 4.768361 4.659538 29 C 4.692726 5.077796 4.349494 5.121800 5.099153 30 C 4.379344 4.391188 3.847979 4.419978 4.640402 31 C 3.689199 3.108520 2.562030 3.122543 3.617470 32 H 3.127793 4.450580 5.212159 6.616899 7.616004 33 H 1.081251 2.861441 3.567820 4.866346 5.897123 34 H 4.331501 2.644310 1.922163 2.491939 3.088023 35 H 4.919498 2.741594 2.168123 1.093890 2.155003 36 H 8.121499 5.739925 5.873743 4.948482 5.670675 37 H 8.602709 6.557172 6.819699 6.309597 7.042938 38 H 10.072303 8.348299 8.559053 8.273625 8.858614 39 H 8.581075 7.288043 6.941257 7.071715 7.207659 40 H 6.804839 5.139545 4.623165 4.606739 4.782842 41 H 3.967103 3.815768 2.721548 3.861043 3.816136 42 H 5.525358 6.125503 5.433292 6.173158 6.064318 43 H 5.038038 5.072265 4.697020 5.094319 5.353668 44 H 2.734475 1.091648 2.187361 2.820475 4.229290 45 H 3.303462 1.091639 2.176962 2.726908 4.170088 46 H 6.042055 4.213963 2.776882 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171985 1.093121 48 H 5.861903 4.238157 2.825151 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423042 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241380 5.755246 10.300163 6.765642 27 C 4.871231 7.236136 6.556594 10.540031 7.376695 28 C 6.125651 8.527967 7.909056 11.876575 8.756629 29 C 6.573432 8.982764 8.551637 12.922251 9.550058 30 C 5.866977 8.208801 7.960309 12.737005 9.094014 31 C 4.524783 6.846646 6.606911 11.493842 7.764302 32 H 6.732506 7.888359 6.999147 8.828218 7.084275 33 H 5.726790 7.628295 7.211466 11.266634 8.067324 34 H 2.451105 4.200383 3.185384 7.108878 3.792865 35 H 2.118398 4.258545 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213957 6.603451 2.937840 37 H 4.826420 2.740228 2.728120 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593831 2.150249 41 H 4.889460 7.136067 6.280206 9.778163 6.913796 42 H 7.638218 10.049857 9.628576 13.940958 10.620975 43 H 6.510790 8.766365 8.659658 13.628458 9.868003 44 H 3.388307 5.143722 5.011413 9.887127 6.131583 45 H 2.546027 3.913095 3.528342 8.131799 4.476689 46 H 2.764295 4.797984 4.187320 8.566622 5.081699 47 H 2.690422 4.481689 4.391620 9.421621 5.574945 48 H 3.434131 5.704588 5.400961 10.235594 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401527 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037598 9.080602 9.038033 7.930060 6.717720 27 C 8.707728 9.617752 9.376164 8.155201 7.068185 28 C 10.090597 11.001340 10.736285 9.493942 8.430752 29 C 10.847252 11.857697 11.719387 10.531993 9.387514 30 C 10.325626 11.435616 11.459811 10.366927 9.134054 31 C 8.970774 10.104164 10.188845 9.147706 7.883549 32 H 7.856340 8.302375 8.032826 7.270351 6.765208 33 H 9.090414 10.050059 10.099598 9.188373 8.133985 34 H 5.120950 6.012346 5.856927 4.738831 3.549825 35 H 6.800446 8.070159 8.399506 7.541861 6.166782 36 H 2.929410 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262538 9.057904 8.684974 7.412165 6.426448 42 H 11.924952 12.924542 12.757690 11.549906 10.427111 43 H 11.052803 12.215039 12.322641 11.275966 10.010497 44 H 7.097359 8.255522 8.567670 7.788488 6.551786 45 H 5.418699 6.521400 6.821672 6.100855 4.908235 46 H 6.437716 7.422975 7.300842 6.143240 4.914356 47 H 6.771940 7.925520 8.078733 7.113239 5.803315 48 H 7.827888 8.929392 8.929065 7.816122 6.534961 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386270 0.000000 29 C 2.826118 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380416 2.724132 2.395103 1.384801 32 H 5.649040 5.638981 6.474534 7.246112 7.254690 33 H 3.121885 3.604814 4.014636 4.035518 3.598857 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295117 8.312036 9.598534 10.022272 9.203344 37 H 8.338226 9.149177 10.518460 11.160995 10.515030 38 H 10.059381 10.641806 12.027396 12.854200 12.386081 39 H 8.155153 8.195951 9.481297 10.612249 10.588793 40 H 5.896985 6.131472 7.471931 8.478039 8.316508 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729649 3.974613 4.910839 4.965852 4.034609 45 H 3.459108 4.487519 5.711464 6.131350 5.425712 46 H 3.320581 3.653286 4.737903 5.443979 5.226277 47 H 4.006244 4.726043 5.640876 5.962959 5.409415 48 H 2.663618 3.188237 3.928229 4.239069 3.853189 31 32 33 34 35 31 C 0.000000 32 H 6.506830 0.000000 33 H 3.109048 4.159219 0.000000 34 H 4.433170 4.951908 4.910484 0.000000 35 H 2.824019 7.117037 4.795814 3.492952 0.000000 36 H 7.843572 8.688677 8.556287 5.241777 5.201965 37 H 9.137489 8.315083 9.275444 5.649707 6.813027 38 H 11.038946 9.057749 10.896025 7.036249 8.940052 39 H 9.446142 7.324165 9.455352 5.024241 8.080819 40 H 7.124806 6.403491 7.536297 2.762065 5.623165 41 H 3.368414 5.283127 4.149018 3.165932 4.518270 42 H 3.389596 8.032579 4.802506 6.928984 6.056087 43 H 2.135099 8.047879 4.126011 6.554352 4.566535 44 H 2.794037 5.150831 2.702177 3.633598 2.572184 45 H 4.099027 4.582077 3.798094 2.546473 3.019063 46 H 4.247926 7.379906 6.214276 2.662288 3.061599 47 H 4.429263 8.570762 6.827303 3.900320 2.516915 48 H 3.068382 7.874465 5.718097 3.756734 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309156 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298197 4.957104 4.301408 0.000000 40 H 4.758647 4.297479 4.956860 2.475170 0.000000 41 H 8.213063 8.815032 10.103625 7.350896 5.444918 42 H 11.085365 12.244304 13.926232 11.589037 9.497606 43 H 9.711229 11.158576 13.134058 11.550439 9.235034 44 H 6.035355 7.109111 9.065098 8.302738 6.104955 45 H 4.819084 5.519187 7.341721 6.673091 4.592414 46 H 5.809588 6.874463 8.449169 6.369762 4.033480 47 H 5.372382 6.959678 8.856039 7.531702 5.145095 48 H 6.701131 8.108009 9.919669 8.081821 5.695780 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459620 5.965279 4.514078 0.000000 45 H 4.563389 7.190071 6.074721 1.773867 0.000000 46 H 3.492363 6.400423 6.061845 4.762902 4.395576 47 H 4.894382 6.878343 5.989840 4.918716 4.817700 48 H 3.550520 5.137165 4.551634 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311362 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211554901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000021 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.22D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3008 2535. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2810 2688. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000390 -0.000001053 -0.000000813 2 9 0.000000000 -0.000000241 -0.000000261 3 9 0.000001121 0.000001334 0.000000446 4 8 0.000000531 0.000000326 -0.000000235 5 7 -0.000000816 0.000001053 0.000000468 6 7 -0.000000437 0.000000011 0.000000805 7 7 -0.000001154 0.000001191 0.000001250 8 7 -0.000000216 -0.000000251 -0.000000410 9 7 -0.000000254 -0.000000086 0.000000042 10 6 -0.000000910 0.000000493 0.000001058 11 6 -0.000000716 -0.000000230 0.000000581 12 6 -0.000000397 -0.000000432 0.000000144 13 6 -0.000000210 0.000000764 0.000000014 14 6 0.000000344 -0.000000298 -0.000000496 15 6 0.000000822 -0.000000237 -0.000000486 16 6 0.000000431 -0.000000661 -0.000000418 17 6 -0.000000095 -0.000000887 -0.000000878 18 6 -0.000000051 -0.000000898 -0.000000312 19 6 -0.000000224 -0.000000235 0.000000038 20 6 -0.000000138 -0.000000517 -0.000000309 21 6 -0.000000426 -0.000000807 -0.000000674 22 6 -0.000000156 -0.000000802 -0.000000371 23 6 -0.000000367 -0.000000219 -0.000000097 24 6 -0.000000061 -0.000000015 -0.000000076 25 6 0.000000146 -0.000000187 -0.000000101 26 6 0.000000494 0.000000195 0.000000167 27 6 0.000000568 0.000000734 0.000000337 28 6 0.000000377 0.000001103 0.000000611 29 6 0.000000772 0.000000759 0.000000190 30 6 0.000000365 0.000000394 0.000000158 31 6 0.000000063 0.000000396 0.000000064 32 1 -0.000000955 0.000000889 0.000001324 33 1 -0.000000578 0.000000453 0.000000808 34 1 0.000000090 0.000000023 0.000000395 35 1 0.000000120 -0.000000483 -0.000000436 36 1 -0.000000291 -0.000001357 -0.000000833 37 1 -0.000000616 -0.000001084 -0.000000547 38 1 -0.000000627 -0.000000908 -0.000000374 39 1 0.000000235 0.000000257 0.000000113 40 1 0.000000268 0.000000056 -0.000000128 41 1 0.000000630 0.000000904 0.000000356 42 1 0.000000757 0.000001000 0.000000406 43 1 0.000000293 0.000000263 0.000000065 44 1 -0.000000508 -0.000000244 0.000000086 45 1 -0.000000588 -0.000000183 0.000000210 46 1 0.000000906 0.000000083 -0.000000522 47 1 0.000000887 -0.000000404 -0.000000861 48 1 0.000000961 0.000000041 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001357 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000089 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 25 DE= -2.27D-12 DEPred=-2.16D-11 R= 1.05D-01 Trust test= 1.05D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00269 0.00307 0.00355 0.00768 Eigenvalues --- 0.00964 0.01013 0.01357 0.01472 0.01624 Eigenvalues --- 0.01803 0.01878 0.02039 0.02072 0.02078 Eigenvalues --- 0.02139 0.02148 0.02179 0.02184 0.02191 Eigenvalues --- 0.02194 0.02211 0.02217 0.02219 0.02236 Eigenvalues --- 0.02243 0.02258 0.02266 0.02270 0.02361 Eigenvalues --- 0.02389 0.02491 0.02658 0.03150 0.04506 Eigenvalues --- 0.04692 0.04901 0.05233 0.05371 0.05558 Eigenvalues --- 0.05632 0.05909 0.06504 0.06795 0.07154 Eigenvalues --- 0.07356 0.08337 0.08760 0.09629 0.12666 Eigenvalues --- 0.14908 0.15399 0.15762 0.15893 0.15923 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16014 0.16062 0.16148 0.16666 0.18597 Eigenvalues --- 0.19118 0.19624 0.20735 0.21659 0.21960 Eigenvalues --- 0.22186 0.22889 0.22971 0.23405 0.23705 Eigenvalues --- 0.23902 0.24257 0.24637 0.24907 0.24970 Eigenvalues --- 0.24995 0.25105 0.25218 0.25839 0.26811 Eigenvalues --- 0.27756 0.29152 0.30040 0.30254 0.31063 Eigenvalues --- 0.32685 0.33337 0.33754 0.34445 0.34508 Eigenvalues --- 0.34610 0.34684 0.34790 0.35093 0.35330 Eigenvalues --- 0.35419 0.35449 0.35462 0.35487 0.35507 Eigenvalues --- 0.35740 0.35859 0.35929 0.36034 0.36143 Eigenvalues --- 0.39082 0.39378 0.41077 0.41764 0.42393 Eigenvalues --- 0.43107 0.44481 0.45346 0.45544 0.46576 Eigenvalues --- 0.46880 0.47008 0.47456 0.47578 0.47839 Eigenvalues --- 0.48127 0.48510 0.49920 0.50664 0.52507 Eigenvalues --- 0.53559 0.54346 0.54516 0.56149 0.59429 Eigenvalues --- 0.62960 0.64885 1.26550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.16609762D-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= 2.34605700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90431 -0.00000 0.00000 0.00000 0.00000 1.90431 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11786 0.00000 0.00000 0.00001 0.00001 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00001 0.00001 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10721 D10 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 -0.00518 D11 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10432 -0.00000 0.00000 -0.00001 -0.00001 -3.10432 D13 0.04525 0.00000 0.00000 -0.00000 -0.00000 0.04524 D14 -1.58357 0.00000 0.00000 0.00002 0.00002 -1.58355 D15 2.55360 0.00000 0.00000 0.00002 0.00002 2.55362 D16 0.51160 0.00000 0.00000 0.00002 0.00002 0.51162 D17 1.51154 -0.00000 0.00000 0.00002 0.00002 1.51156 D18 -0.63448 0.00000 0.00000 0.00002 0.00002 -0.63446 D19 -2.67648 0.00000 0.00000 0.00002 0.00002 -2.67646 D20 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 0.00001 0.00001 0.00415 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00001 -0.00001 -3.12468 D28 0.01294 -0.00000 0.00000 -0.00000 -0.00000 0.01294 D29 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D30 0.90107 0.00000 0.00000 0.00002 0.00002 0.90109 D31 3.01984 0.00000 0.00000 0.00001 0.00001 3.01985 D32 -1.15021 0.00000 0.00000 0.00002 0.00002 -1.15019 D33 3.03378 -0.00000 0.00000 0.00001 0.00001 3.03379 D34 -1.13064 -0.00000 0.00000 0.00001 0.00001 -1.13063 D35 0.98250 0.00000 0.00000 0.00001 0.00001 0.98252 D36 -1.16053 0.00000 0.00000 0.00001 0.00001 -1.16051 D37 0.95824 -0.00000 0.00000 0.00001 0.00001 0.95825 D38 3.07138 0.00000 0.00000 0.00001 0.00001 3.07139 D39 -1.04338 0.00000 0.00000 0.00001 0.00001 -1.04338 D40 1.08498 0.00000 0.00000 0.00001 0.00001 1.08499 D41 -3.13420 -0.00000 0.00000 0.00001 0.00001 -3.13419 D42 3.12512 0.00000 0.00000 0.00001 0.00001 3.12512 D43 -1.02970 0.00000 0.00000 0.00001 0.00001 -1.02970 D44 1.03430 -0.00000 0.00000 0.00001 0.00001 1.03431 D45 1.01971 -0.00000 0.00000 0.00000 0.00000 1.01971 D46 -3.13511 0.00000 0.00000 0.00001 0.00001 -3.13510 D47 -1.07110 -0.00000 0.00000 0.00000 0.00000 -1.07110 D48 -0.01879 -0.00000 0.00000 -0.00000 -0.00000 -0.01880 D49 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D50 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06341 D51 -1.05967 0.00000 0.00000 -0.00000 -0.00000 -1.05967 D52 -2.11628 -0.00000 0.00000 -0.00000 -0.00000 -2.11629 D53 1.04382 -0.00000 0.00000 -0.00000 -0.00000 1.04382 D54 1.00294 -0.00000 0.00000 0.00000 0.00000 1.00295 D55 3.09919 -0.00000 0.00000 0.00000 0.00000 3.09920 D56 -1.09085 -0.00000 0.00000 0.00000 0.00000 -1.09085 D57 -1.13508 0.00000 0.00000 0.00001 0.00001 -1.13508 D58 0.96117 0.00000 0.00000 0.00001 0.00001 0.96117 D59 3.05431 0.00000 0.00000 0.00001 0.00001 3.05432 D60 3.08216 0.00000 0.00000 0.00000 0.00000 3.08216 D61 -1.10478 0.00000 0.00000 0.00001 0.00001 -1.10477 D62 0.98836 0.00000 0.00000 0.00000 0.00000 0.98837 D63 2.35944 -0.00000 0.00000 -0.00002 -0.00002 2.35942 D64 -0.80837 -0.00000 0.00000 -0.00002 -0.00002 -0.80839 D65 -1.77613 -0.00000 0.00000 -0.00002 -0.00002 -1.77615 D66 1.33924 0.00000 0.00000 -0.00002 -0.00002 1.33922 D67 0.29866 -0.00000 0.00000 -0.00002 -0.00002 0.29864 D68 -2.86915 -0.00000 0.00000 -0.00001 -0.00001 -2.86917 D69 -0.01265 0.00000 0.00000 0.00000 0.00000 -0.01265 D70 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D71 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10250 D72 -0.02254 -0.00000 0.00000 -0.00000 -0.00000 -0.02255 D73 2.87328 -0.00000 0.00000 -0.00004 -0.00004 2.87325 D74 -0.27076 -0.00000 0.00000 -0.00004 -0.00004 -0.27080 D75 -0.28569 -0.00000 0.00000 -0.00004 -0.00004 -0.28573 D76 2.85345 -0.00000 0.00000 -0.00004 -0.00004 2.85340 D77 3.12776 -0.00000 0.00000 -0.00000 -0.00000 3.12776 D78 -0.03376 -0.00000 0.00000 -0.00000 -0.00000 -0.03377 D79 -0.01140 0.00000 0.00000 -0.00000 -0.00000 -0.01140 D80 3.11026 -0.00000 0.00000 -0.00000 -0.00000 3.11026 D81 -3.13085 0.00000 0.00000 0.00000 0.00000 -3.13085 D82 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D83 0.00834 0.00000 0.00000 0.00000 0.00000 0.00834 D84 -3.14063 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-0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.848606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961770 7.972969 6.685674 2 9 0 -2.018489 10.802724 2.800189 3 9 0 2.366580 9.395223 -0.054844 4 8 0 1.083379 8.432579 4.455566 5 7 0 1.115330 11.190453 5.099049 6 7 0 2.097022 10.918155 5.982087 7 7 0 2.730036 12.575662 4.579129 8 7 0 -0.484680 7.382118 6.489047 9 7 0 3.758505 4.215855 11.982162 10 6 0 3.039208 11.773550 5.629281 11 6 0 1.511134 12.175299 4.271201 12 6 0 -0.112705 10.433344 5.106645 13 6 0 -0.057030 9.194293 4.172751 14 6 0 -1.349035 8.335052 4.371638 15 6 0 -1.352169 7.108864 3.451825 16 6 0 -1.469122 7.889808 5.802129 17 6 0 -2.181892 7.279906 8.045555 18 6 0 -0.861539 7.036548 7.767930 19 6 0 2.977795 4.698281 11.269393 20 6 0 0.125556 6.445497 8.681325 21 6 0 -0.111892 6.374198 10.061050 22 6 0 0.817387 5.800590 10.912233 23 6 0 2.015278 5.290107 10.393832 24 6 0 2.267850 5.364695 9.018327 25 6 0 1.329316 5.937621 8.175088 26 6 0 0.056489 9.651384 2.723856 27 6 0 1.173935 9.306749 1.963453 28 6 0 1.281485 9.742306 0.651788 29 6 0 0.308413 10.522355 0.047124 30 6 0 -0.810993 10.873871 0.793773 31 6 0 -0.916154 10.437337 2.103755 32 1 0 3.982966 11.823877 6.155249 33 1 0 0.886118 12.564638 3.479448 34 1 0 0.931542 8.013623 5.323168 35 1 0 -2.212456 8.963225 4.133945 36 1 0 -2.731944 7.071863 8.951965 37 1 0 -1.024003 6.787136 10.479762 38 1 0 0.627652 5.752036 11.979101 39 1 0 3.196182 4.971119 8.618308 40 1 0 1.519931 5.990310 7.109036 41 1 0 1.954618 8.701584 2.407153 42 1 0 0.428278 10.844596 -0.981047 43 1 0 -1.604695 11.481726 0.373491 44 1 0 -0.937383 11.088950 4.820669 45 1 0 -0.265805 10.108327 6.137470 46 1 0 -0.463403 6.500617 3.634181 47 1 0 -2.239513 6.496781 3.633176 48 1 0 -1.354674 7.415211 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898397 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240219 4.787180 0.000000 5 N 5.430684 3.905882 5.599204 2.832130 0.000000 6 N 5.895807 5.203387 6.231895 3.088014 1.348193 7 N 7.617019 5.371818 5.632140 4.460032 2.190068 8 N 2.554162 5.259352 7.416521 2.774404 4.358387 9 N 9.345094 12.691301 13.177739 9.032535 10.149317 10 C 7.181374 5.875932 6.198237 4.045363 2.079052 11 C 6.595160 4.062768 5.212991 3.771594 1.346074 12 C 4.082151 3.014664 5.819409 2.420244 1.442685 13 C 4.030376 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714199 3.809622 5.599398 2.948154 5.045916 16 C 1.736538 4.218831 7.161217 2.936511 4.250643 17 C 1.714008 6.320666 9.527835 4.987852 5.903046 18 C 2.541483 6.340432 8.785209 4.086975 5.318446 19 C 8.186117 11.573872 12.274901 7.997626 9.148236 20 C 3.980876 7.626934 9.489137 4.766860 6.027185 21 C 4.697982 8.715908 10.844386 6.089913 7.023093 22 C 6.071661 9.943279 11.644662 6.977582 7.933000 23 C 6.761597 10.213895 11.231661 6.782814 7.978641 24 C 6.292320 9.306456 9.928612 5.624382 7.115371 25 C 4.977391 7.985398 8.986808 4.485548 6.090981 26 C 5.255756 2.374225 3.622611 2.353468 3.021824 27 C 6.417351 3.623484 2.346008 2.642537 3.658379 28 C 7.585747 4.077983 1.340607 4.027824 4.680050 29 C 7.827120 3.615584 2.348804 4.939848 5.159400 30 C 6.910541 2.342822 3.606040 4.791377 4.727192 31 C 5.590317 1.354131 4.064713 3.680789 3.696741 32 H 7.958656 6.951018 6.861218 4.774665 3.120917 33 H 6.794819 3.464459 4.972744 4.250369 2.136359 34 H 4.125040 4.779874 5.735082 0.975352 3.190025 35 H 2.837851 2.280414 6.220944 3.353738 4.118996 36 H 2.449670 7.229985 10.607335 6.051928 6.827097 37 H 4.422244 8.722946 11.369964 6.590862 7.274477 38 H 6.770292 10.805736 12.693010 7.999785 8.783468 39 H 7.118044 9.749406 9.771617 5.811545 7.442798 40 H 4.918924 7.365182 7.976930 3.632651 5.589743 41 H 6.558010 4.511634 2.590806 2.242191 3.761007 42 H 8.860998 4.504017 2.591438 5.983624 6.128558 43 H 7.348243 2.553650 4.506439 5.760762 5.460244 44 H 4.157611 2.309341 6.128255 3.357542 2.073988 45 H 3.482601 3.832954 6.766293 2.730793 2.038835 46 H 4.209663 4.649942 5.476902 2.607621 5.160697 47 H 3.466775 4.391340 6.574082 3.932589 5.952672 48 H 4.608275 3.474730 4.879403 3.345545 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407466 6.399616 0.000000 9 N 9.147800 11.213787 7.629165 0.000000 10 C 1.320563 1.357126 5.695758 9.899254 0.000000 11 C 2.202454 1.319405 5.645945 11.307623 2.083457 12 C 2.425765 3.598468 3.370368 10.045704 3.464658 13 C 3.299293 4.400742 2.971883 10.016488 4.284943 14 C 4.597965 5.887669 2.477622 10.048623 5.715035 15 C 5.727988 6.915280 3.170476 10.356405 6.766447 16 C 4.681950 6.409827 1.303354 8.889253 5.953014 17 C 5.983633 8.011753 2.305145 7.757164 7.300076 18 C 5.197037 7.331415 1.377311 6.860092 6.498372 19 C 8.210859 10.337996 6.484091 1.162016 9.048429 20 C 5.583658 7.822420 2.460840 5.391210 6.796506 21 C 6.493441 8.751352 3.730158 4.830020 7.663093 22 C 7.220337 9.469320 4.874545 3.508034 8.277820 23 C 7.151580 9.348848 5.086615 2.591456 8.110759 24 C 6.331576 8.480457 4.247785 3.510868 7.290683 25 C 5.495848 7.678316 2.867035 4.833140 6.592643 26 C 4.047784 4.375076 4.429345 11.356325 4.673511 27 C 4.426979 4.466431 5.190010 11.531337 4.796108 28 C 5.519041 5.054722 6.539374 12.847360 5.656058 29 C 6.211245 5.533480 7.210302 13.932703 6.339023 30 C 5.947867 5.455630 6.688420 13.798172 6.246248 31 C 4.934763 4.898430 5.362025 12.575460 5.464403 32 H 2.099309 2.149225 6.308764 9.585682 1.081598 33 H 3.231160 2.146963 6.147787 12.257607 3.143788 34 H 3.198254 4.959877 1.940040 8.170493 4.321229 35 H 5.080255 6.138087 3.321387 10.944606 6.141167 36 H 6.850770 8.902063 3.348495 7.711342 8.151827 37 H 6.858221 9.078397 4.070710 5.633921 8.056126 38 H 8.050590 10.283067 5.833965 3.487421 9.077138 39 H 6.597352 8.623302 4.888294 3.493156 7.431823 40 H 5.087898 7.157628 2.517932 5.648651 6.159849 41 H 4.208756 4.508574 4.934878 10.726443 4.582077 42 H 7.160682 6.261808 8.283993 14.935709 7.167730 43 H 6.743639 6.137913 7.447230 14.707753 7.019567 44 H 3.253564 3.964671 4.090113 10.980791 4.115314 45 H 2.502583 4.182252 2.757485 9.223704 3.735550 46 H 5.619883 6.927998 2.987935 9.629820 6.637209 47 H 6.623555 7.908479 3.466880 10.530166 7.726165 48 H 6.082398 6.931896 4.177890 11.320034 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369752 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965323 2.520032 1.502987 2.479412 17 C 7.200630 4.781517 4.814408 3.912116 4.671194 18 C 6.653079 4.379659 4.269474 3.668592 4.344504 19 C 10.345607 8.967809 8.932335 8.917769 9.256018 20 C 7.362041 5.360786 5.283602 4.931353 5.474614 21 C 8.355197 6.404903 6.529012 6.143686 6.764604 22 C 9.231549 7.485474 7.596212 7.341408 7.878848 23 C 9.227493 7.676949 7.631446 7.540366 7.927108 24 C 8.336195 6.830776 6.599280 6.595196 6.865320 25 C 7.360844 5.630834 5.342899 5.233305 5.556203 26 C 3.298548 2.513518 1.523521 2.534446 2.996442 27 C 3.697024 3.578311 2.531584 3.620625 3.664308 28 C 4.367190 4.718798 3.806458 4.768363 4.659545 29 C 4.692717 5.077796 4.349494 5.121801 5.099161 30 C 4.379326 4.391189 3.847979 4.419979 4.640409 31 C 3.689182 3.108520 2.562031 3.122544 3.617476 32 H 3.127792 4.450581 5.212156 6.616903 7.616004 33 H 1.081251 2.861439 3.567832 4.866345 5.897132 34 H 4.331525 2.644312 1.922164 2.491939 3.088017 35 H 4.919490 2.741597 2.168124 1.093890 2.155003 36 H 8.121473 5.739900 5.873734 4.948482 5.670687 37 H 8.602641 6.557109 6.819664 6.309585 7.042947 38 H 10.072267 8.348258 8.559031 8.273618 8.858618 39 H 8.581196 7.288100 6.941294 7.071722 7.207635 40 H 6.804959 5.139612 4.623211 4.606748 4.782814 41 H 3.967121 3.815766 2.721548 3.861045 3.816141 42 H 5.525348 6.125503 5.433292 6.173159 6.064325 43 H 5.038013 5.072266 4.697020 5.094320 5.353674 44 H 2.734467 1.091648 2.187360 2.820468 4.229287 45 H 3.303460 1.091639 2.176962 2.726914 4.170091 46 H 6.042070 4.213963 2.776885 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975459 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300169 6.765643 27 C 4.871233 7.236134 6.556594 10.540039 7.376697 28 C 6.125652 8.527965 7.909056 11.876583 8.756631 29 C 6.573433 8.982761 8.551637 12.922259 9.550059 30 C 5.866976 8.208794 7.960307 12.737012 9.094015 31 C 4.524782 6.846638 6.606908 11.493848 7.764301 32 H 6.732522 7.888372 6.999178 8.828305 7.084324 33 H 5.726783 7.628265 7.211461 11.266674 8.067333 34 H 2.451106 4.200381 3.185385 7.108884 3.792868 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213956 6.603445 2.937837 37 H 4.826413 2.740235 2.728118 4.582709 2.161614 38 H 6.864510 5.069586 4.647754 2.671565 3.407097 39 H 6.181802 5.880665 4.631872 2.674021 3.406832 40 H 3.774988 4.030337 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280209 9.778172 6.913800 42 H 7.638219 10.049854 9.628576 13.940966 10.620977 43 H 6.510788 8.766357 8.659654 13.628464 9.868002 44 H 3.388291 5.143686 5.011393 9.887129 6.131570 45 H 2.546026 3.913073 3.528332 8.131800 4.476682 46 H 2.764294 4.797991 4.187316 8.566606 5.081690 47 H 2.690425 4.481706 4.391623 9.421609 5.574943 48 H 3.434131 5.704596 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037581 9.080589 9.038038 7.930082 6.717743 27 C 8.707714 9.617741 9.376170 8.155225 7.068210 28 C 10.090583 11.001329 10.736292 9.493966 8.430775 29 C 10.847237 11.857686 11.719393 10.532015 9.387536 30 C 10.325610 11.435604 11.459815 10.366947 9.134074 31 C 8.970757 10.104151 10.188849 9.147726 7.883570 32 H 7.856344 8.302395 8.032903 7.270480 6.765325 33 H 9.090382 10.050043 10.099629 9.188447 8.134053 34 H 5.120936 6.012336 5.856932 4.738854 3.549853 35 H 6.800441 8.070155 8.399507 7.541867 6.166788 36 H 2.929416 4.249299 5.271599 5.283632 4.287642 37 H 1.085257 2.133312 3.389057 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262525 9.057894 8.684982 7.412191 6.426475 42 H 11.924938 12.924531 12.757696 11.549928 10.427133 43 H 11.052786 12.215026 12.322645 11.275986 10.010516 44 H 7.097316 8.255490 8.567668 7.788514 6.551812 45 H 5.418660 6.521369 6.821671 6.100884 4.908267 46 H 6.437715 7.422971 7.300827 6.143216 4.914331 47 H 6.771953 7.925528 8.078724 7.113213 5.803289 48 H 7.827887 8.929389 8.929054 7.816104 6.534945 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380416 2.724132 2.395103 1.384801 32 H 5.649018 5.638949 6.474491 7.246068 7.254652 33 H 3.121899 3.604847 4.014665 4.035531 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203337 37 H 8.338193 9.149147 10.518430 11.160964 10.514997 38 H 10.059359 10.641786 12.027376 12.854179 12.386059 39 H 8.155190 8.195991 9.481336 10.612287 10.588828 40 H 5.897027 6.131517 7.471973 8.478078 8.316545 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729653 3.974618 4.910845 4.965860 4.034616 45 H 3.459109 4.487516 5.711461 6.131351 5.425716 46 H 3.320590 3.653298 4.737917 5.443993 5.226289 47 H 4.006247 4.726047 5.640881 5.962964 5.409418 48 H 2.663621 3.188239 3.928233 4.239077 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506803 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951928 4.910510 0.000000 35 H 2.824018 7.117040 4.795801 3.492953 0.000000 36 H 7.843564 8.688687 8.556249 5.241775 5.201964 37 H 9.137455 8.315041 9.275370 5.649679 6.813015 38 H 11.038924 9.057739 10.895983 7.036232 8.940045 39 H 9.446177 7.324342 9.455465 5.024278 8.080828 40 H 7.124843 6.403652 7.536406 2.762122 5.623175 41 H 3.368415 5.283099 4.149060 3.165932 4.518271 42 H 3.389596 8.032529 4.802519 6.928984 6.056086 43 H 2.135099 8.047841 4.125993 6.554353 4.566534 44 H 2.794043 5.150831 2.702164 3.633596 2.572179 45 H 4.099032 4.582083 3.798088 2.546471 3.019076 46 H 4.247935 7.379911 6.214299 2.662281 3.061599 47 H 4.429265 8.570767 6.827305 3.900317 2.516913 48 H 3.068390 7.874454 5.718107 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309177 0.000000 38 H 4.710879 2.459149 0.000000 39 H 6.298185 4.957105 4.301408 0.000000 40 H 4.758632 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.815005 10.103607 7.350939 5.444967 42 H 11.085362 12.244274 13.926211 11.589074 9.497644 43 H 9.711220 11.158542 13.134035 11.550473 9.235068 44 H 6.035316 7.109038 9.065049 8.302787 6.105009 45 H 4.819060 5.519118 7.341674 6.673141 4.592478 46 H 5.809597 6.874470 8.449169 6.369729 4.033441 47 H 5.372403 6.959705 8.856056 7.531664 5.145049 48 H 6.701142 8.108014 9.919669 8.081798 5.695755 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459624 5.965288 4.514086 0.000000 45 H 4.563384 7.190072 6.074726 1.773867 0.000000 46 H 3.492375 6.400436 6.061855 4.762899 4.395574 47 H 4.894387 6.878348 5.989843 4.918709 4.817704 48 H 3.550519 5.137172 4.551643 4.417715 4.731352 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311367 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0209083416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000021 0.000012 -0.000017 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2629 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2353 1317. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000138 -0.000001105 -0.000000713 2 9 -0.000000017 -0.000000212 -0.000000162 3 9 0.000000957 0.000001372 0.000000548 4 8 0.000000452 0.000000408 -0.000000134 5 7 -0.000000767 -0.000000088 0.000000474 6 7 -0.000000867 0.000000779 0.000000810 7 7 -0.000000423 0.000000465 0.000001126 8 7 -0.000000032 -0.000000342 -0.000000547 9 7 -0.000000314 -0.000000047 0.000000013 10 6 -0.000000756 0.000000824 0.000001036 11 6 -0.000001008 0.000000605 0.000001169 12 6 -0.000000238 -0.000000156 -0.000000007 13 6 -0.000000092 0.000000239 -0.000000002 14 6 0.000000286 -0.000000376 -0.000000505 15 6 0.000000774 -0.000000130 -0.000000496 16 6 0.000000225 -0.000000515 -0.000000376 17 6 -0.000000282 -0.000001019 -0.000000800 18 6 -0.000000078 -0.000000675 -0.000000331 19 6 -0.000000104 -0.000000287 0.000000098 20 6 -0.000000118 -0.000000563 -0.000000365 21 6 -0.000000445 -0.000000832 -0.000000504 22 6 -0.000000466 -0.000000724 -0.000000337 23 6 -0.000000205 -0.000000312 -0.000000089 24 6 0.000000077 -0.000000009 -0.000000082 25 6 0.000000031 -0.000000082 -0.000000218 26 6 0.000000311 0.000000267 0.000000118 27 6 0.000000526 0.000000747 0.000000360 28 6 0.000000654 0.000001025 0.000000397 29 6 0.000000705 0.000000783 0.000000274 30 6 0.000000349 0.000000418 0.000000167 31 6 0.000000148 0.000000239 0.000000020 32 1 -0.000001044 0.000000848 0.000001249 33 1 -0.000000714 0.000000519 0.000000656 34 1 0.000000103 0.000000043 0.000000328 35 1 0.000000154 -0.000000448 -0.000000465 36 1 -0.000000358 -0.000001341 -0.000000891 37 1 -0.000000607 -0.000001157 -0.000000551 38 1 -0.000000651 -0.000000942 -0.000000353 39 1 0.000000290 0.000000285 0.000000075 40 1 0.000000336 0.000000072 -0.000000135 41 1 0.000000602 0.000000888 0.000000381 42 1 0.000000765 0.000001009 0.000000376 43 1 0.000000296 0.000000273 0.000000039 44 1 -0.000000592 -0.000000206 0.000000115 45 1 -0.000000538 -0.000000276 0.000000119 46 1 0.000000934 0.000000087 -0.000000496 47 1 0.000000929 -0.000000398 -0.000000866 48 1 0.000000951 0.000000043 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001372 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000064 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 26 DE= 5.00D-12 DEPred=-2.85D-11 R=-1.76D-01 Trust test=-1.76D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00219 0.00278 0.00312 0.00348 0.00764 Eigenvalues --- 0.00942 0.01015 0.01274 0.01487 0.01626 Eigenvalues --- 0.01803 0.01878 0.02037 0.02070 0.02079 Eigenvalues --- 0.02139 0.02148 0.02179 0.02184 0.02189 Eigenvalues --- 0.02194 0.02211 0.02217 0.02219 0.02237 Eigenvalues --- 0.02243 0.02258 0.02266 0.02270 0.02387 Eigenvalues --- 0.02422 0.02489 0.02746 0.03142 0.04409 Eigenvalues --- 0.04670 0.04829 0.05218 0.05403 0.05561 Eigenvalues --- 0.05629 0.05955 0.06512 0.06824 0.07237 Eigenvalues --- 0.07472 0.08337 0.08778 0.09614 0.12682 Eigenvalues --- 0.14898 0.15514 0.15727 0.15897 0.15925 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16013 0.16066 0.16149 0.16622 0.18648 Eigenvalues --- 0.19089 0.19652 0.20691 0.21562 0.21985 Eigenvalues --- 0.22185 0.22887 0.23026 0.23383 0.23722 Eigenvalues --- 0.23891 0.24214 0.24655 0.24891 0.24975 Eigenvalues --- 0.24988 0.25098 0.25161 0.25839 0.26689 Eigenvalues --- 0.27674 0.29159 0.30117 0.30285 0.31141 Eigenvalues --- 0.32748 0.33338 0.33674 0.34444 0.34507 Eigenvalues --- 0.34595 0.34678 0.34792 0.35173 0.35329 Eigenvalues --- 0.35419 0.35446 0.35462 0.35487 0.35506 Eigenvalues --- 0.35744 0.35890 0.35942 0.36059 0.36150 Eigenvalues --- 0.39077 0.39405 0.41069 0.41756 0.42380 Eigenvalues --- 0.43022 0.44403 0.44968 0.45538 0.46570 Eigenvalues --- 0.46857 0.47005 0.47452 0.47674 0.47920 Eigenvalues --- 0.48129 0.48666 0.49741 0.50833 0.52479 Eigenvalues --- 0.53424 0.54290 0.54513 0.56201 0.59373 Eigenvalues --- 0.63033 0.65079 1.26535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.47672336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19297058D-03 Quartic linear search produced a step of -0.57973. 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 3.28158 0.00000 -0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 -0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 -0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 -0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 0.00000 2.06415 R27 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 -0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 -0.00000 0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 -0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 -0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 0.00000 -0.00000 1.91397 A4 2.10642 0.00000 -0.00000 0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 0.00000 2.15026 A12 1.92850 0.00000 -0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 0.00000 1.90339 A17 1.85522 -0.00000 -0.00000 0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 0.00000 1.92709 A19 1.91285 0.00000 -0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 0.00000 1.90949 A25 1.91270 -0.00000 -0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 -0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 -0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 0.00000 1.92806 A29 1.88479 0.00000 -0.00000 0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 -0.00000 0.00000 -0.00000 1.91133 A31 1.90431 0.00000 -0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 -0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 -0.00000 0.00000 -0.00000 1.89058 A39 1.98202 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.882700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972962 6.685674 2 9 0 -2.018490 10.802730 2.800188 3 9 0 2.366573 9.395213 -0.054847 4 8 0 1.083374 8.432577 4.455565 5 7 0 1.115336 11.190446 5.099053 6 7 0 2.097018 10.918146 5.982102 7 7 0 2.730062 12.575631 4.579133 8 7 0 -0.484683 7.382125 6.489048 9 7 0 3.758517 4.215876 11.982159 10 6 0 3.039217 11.773527 5.629296 11 6 0 1.511159 12.175279 4.271199 12 6 0 -0.112704 10.433347 5.106643 13 6 0 -0.057034 9.194295 4.172750 14 6 0 -1.349041 8.335057 4.371639 15 6 0 -1.352181 7.108870 3.451825 16 6 0 -1.469127 7.889812 5.802131 17 6 0 -2.181896 7.279900 8.045554 18 6 0 -0.861542 7.036549 7.767931 19 6 0 2.977805 4.698298 11.269391 20 6 0 0.125556 6.445501 8.681324 21 6 0 -0.111907 6.374169 10.061045 22 6 0 0.817376 5.800565 10.912228 23 6 0 2.015285 5.290119 10.393831 24 6 0 2.267870 5.364740 9.018331 25 6 0 1.329333 5.937662 8.175092 26 6 0 0.056485 9.651384 2.723854 27 6 0 1.173929 9.306745 1.963451 28 6 0 1.281479 9.742300 0.651785 29 6 0 0.308409 10.522352 0.047122 30 6 0 -0.810995 10.873872 0.793771 31 6 0 -0.916156 10.437339 2.103753 32 1 0 3.982971 11.823848 6.155271 33 1 0 0.886154 12.564618 3.479437 34 1 0 0.931536 8.013624 5.323168 35 1 0 -2.212461 8.963233 4.133950 36 1 0 -2.731949 7.071854 8.951962 37 1 0 -1.024032 6.787076 10.479755 38 1 0 0.627629 5.751985 11.979092 39 1 0 3.196216 4.971194 8.618314 40 1 0 1.519959 5.990376 7.109043 41 1 0 1.954610 8.701578 2.407151 42 1 0 0.428275 10.844591 -0.981050 43 1 0 -1.604695 11.481729 0.373489 44 1 0 -0.937377 11.088958 4.820662 45 1 0 -0.265812 10.108332 6.137467 46 1 0 -0.463416 6.500622 3.634175 47 1 0 -2.239525 6.496788 3.633180 48 1 0 -1.354692 7.415219 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898405 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430691 3.905889 5.599208 2.832126 0.000000 6 N 5.895805 5.203394 6.231913 3.088016 1.348193 7 N 7.617027 5.371832 5.632135 4.460016 2.190068 8 N 2.554162 5.259353 7.416518 2.774402 4.358378 9 N 9.345096 12.691299 13.177729 9.032530 10.149295 10 C 7.181375 5.875942 6.198250 4.045356 2.079053 11 C 6.595173 4.062781 5.212981 3.771579 1.346074 12 C 4.082161 3.014664 5.819408 2.420244 1.442685 13 C 4.030380 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714193 3.809619 5.599397 2.948156 5.045915 16 C 1.736539 4.218833 7.161216 2.936510 4.250641 17 C 1.714008 6.320672 9.527834 4.987853 5.903048 18 C 2.541483 6.340435 8.785207 4.086974 5.318441 19 C 8.186118 11.573870 12.274892 7.997621 9.148216 20 C 3.980877 7.626935 9.489133 4.766858 6.027175 21 C 4.697982 8.715920 10.844392 6.089922 7.023106 22 C 6.071661 9.943288 11.644665 6.977588 7.933007 23 C 6.761599 10.213894 11.231654 6.782809 7.978623 24 C 6.292322 9.306445 9.928595 5.624365 7.115330 25 C 4.977393 7.985387 8.986791 4.485530 6.090940 26 C 5.255760 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642537 3.658382 28 C 7.585749 4.077983 1.340607 4.027823 4.680055 29 C 7.827124 3.615584 2.348804 4.939848 5.159408 30 C 6.910547 2.342822 3.606040 4.791376 4.727200 31 C 5.590323 1.354131 4.064713 3.680789 3.696749 32 H 7.958653 6.951029 6.861237 4.774660 3.120917 33 H 6.794838 3.464475 4.972719 4.250351 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190017 35 H 2.837852 2.280415 6.220947 3.353738 4.118996 36 H 2.449670 7.229992 10.607334 6.051929 6.827101 37 H 4.422244 8.722969 11.369979 6.590880 7.274512 38 H 6.770292 10.805751 12.693019 7.999796 8.783488 39 H 7.118046 9.749388 9.771590 5.811519 7.442738 40 H 4.918927 7.365162 7.976903 3.632616 5.589678 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861002 4.504017 2.591438 5.983623 6.128566 43 H 7.348250 2.553650 4.506439 5.760762 5.460253 44 H 4.157631 2.309340 6.128250 3.357542 2.073989 45 H 3.482607 3.832950 6.766295 2.730797 2.038835 46 H 4.209660 4.649938 5.476895 2.607621 5.160694 47 H 3.466764 4.391341 6.574082 3.932589 5.952672 48 H 4.608269 3.474725 4.879406 3.345550 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407451 6.399600 0.000000 9 N 9.147770 11.213743 7.629165 0.000000 10 C 1.320563 1.357126 5.695740 9.899209 0.000000 11 C 2.202454 1.319406 5.645934 11.307592 2.083457 12 C 2.425764 3.598468 3.370366 10.045697 3.464658 13 C 3.299297 4.400737 2.971881 10.016484 4.284942 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727990 6.915274 3.170480 10.356412 6.766445 16 C 4.681943 6.409822 1.303353 8.889253 5.953005 17 C 5.983625 8.011753 2.305145 7.757166 7.300069 18 C 5.197024 7.331404 1.377311 6.860092 6.498356 19 C 8.210830 10.337955 6.484091 1.162016 9.048387 20 C 5.583638 7.822399 2.460840 5.391211 6.796481 21 C 6.493447 8.751359 3.730161 4.830020 7.663096 22 C 7.220336 9.469318 4.874547 3.508035 8.277814 23 C 7.151553 9.348813 5.086615 2.591456 8.110721 24 C 6.331523 8.480392 4.247783 3.510869 7.290615 25 C 5.495796 7.678255 2.867032 4.833140 6.592579 26 C 4.047795 4.375077 4.429344 11.356320 4.673518 27 C 4.426993 4.466426 5.190008 11.531329 4.796116 28 C 5.519058 5.054722 6.539373 12.847352 5.656071 29 C 6.211262 5.533488 7.210300 13.932695 6.339039 30 C 5.947880 5.455642 6.688420 13.798166 6.246264 31 C 4.934774 4.898440 5.362025 12.575456 5.464415 32 H 2.099310 2.149225 6.308744 9.585627 1.081598 33 H 3.231160 2.146963 6.147780 12.257580 3.143788 34 H 3.198248 4.959859 1.940037 8.170488 4.321215 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850762 8.902065 3.348495 7.711346 8.151821 37 H 6.858249 9.078433 4.070716 5.633921 8.056155 38 H 8.050603 10.283082 5.833968 3.487421 9.077149 39 H 6.597279 8.623210 4.888290 3.493157 7.431730 40 H 5.087820 7.157540 2.517926 5.648651 6.159759 41 H 4.208769 4.508561 4.934875 10.726434 4.582081 42 H 7.160699 6.261817 8.283992 14.935701 7.167748 43 H 6.743652 6.137930 7.447230 14.707749 7.019584 44 H 3.253563 3.964674 4.090117 10.980789 4.115315 45 H 2.502580 4.182253 2.757484 9.223703 3.735550 46 H 5.619884 6.927985 2.987942 9.629830 6.637203 47 H 6.623553 7.908474 3.466882 10.530172 7.726161 48 H 6.082405 6.931894 4.177894 11.320042 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200635 4.781525 4.814411 3.912116 4.671191 18 C 6.653074 4.379663 4.269476 3.668593 4.344505 19 C 10.345579 8.967804 8.932332 8.917769 9.256025 20 C 7.362028 5.360786 5.283602 4.931353 5.474617 21 C 8.355210 6.404922 6.529022 6.143690 6.764603 22 C 9.231553 7.485488 7.596219 7.341411 7.878848 23 C 9.227469 7.676945 7.631444 7.540366 7.927113 24 C 8.336145 6.830755 6.599266 6.595193 6.865329 25 C 7.360796 5.630811 5.342884 5.233302 5.556213 26 C 3.298545 2.513518 1.523521 2.534446 2.996441 27 C 3.697014 3.578311 2.531584 3.620625 3.664307 28 C 4.367184 4.718797 3.806458 4.768363 4.659543 29 C 4.692718 5.077796 4.349494 5.121802 5.099159 30 C 4.379334 4.391188 3.847979 4.419979 4.640407 31 C 3.689189 3.108520 2.562031 3.122545 3.617474 32 H 3.127793 4.450581 5.212157 6.616900 7.616002 33 H 1.081251 2.861439 3.567824 4.866345 5.897126 34 H 4.331510 2.644311 1.922164 2.491939 3.088021 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121481 5.739909 5.873737 4.948482 5.670682 37 H 8.602680 6.557145 6.819685 6.309593 7.042943 38 H 10.072286 8.348281 8.559044 8.273622 8.858616 39 H 8.581123 7.288066 6.941271 7.071717 7.207648 40 H 6.804885 5.139571 4.623182 4.606742 4.782830 41 H 3.967106 3.815766 2.721548 3.861045 3.816141 42 H 5.525350 6.125503 5.433292 6.173159 6.064324 43 H 5.038025 5.072266 4.697019 5.094321 5.353672 44 H 2.734470 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042059 4.213963 2.776883 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719912 3.027773 2.501814 3.716849 1.401822 22 C 5.975461 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941109 3.761870 2.452637 2.423041 25 C 4.156105 3.761265 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540032 7.376695 28 C 6.125651 8.527966 7.909055 11.876575 8.756628 29 C 6.573433 8.982763 8.551637 12.922253 9.550058 30 C 5.866977 8.208798 7.960308 12.737007 9.094014 31 C 4.524784 6.846643 6.606910 11.493844 7.764301 32 H 6.732512 7.888360 6.999157 8.828253 7.084293 33 H 5.726785 7.628276 7.211461 11.266650 8.067325 34 H 2.451105 4.200380 3.185383 7.108880 3.792865 35 H 2.118397 4.258543 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603449 2.937838 37 H 4.826418 2.740231 2.728119 4.582709 2.161615 38 H 6.864513 5.069584 4.647754 2.671565 3.407098 39 H 6.181799 5.880669 4.631872 2.674021 3.406832 40 H 3.774985 4.030342 2.683311 4.593831 2.150248 41 H 4.889461 7.136066 6.280206 9.778164 6.913796 42 H 7.638219 10.049856 9.628576 13.940959 10.620975 43 H 6.510790 8.766362 8.659657 13.628460 9.868003 44 H 3.388300 5.143703 5.011403 9.887128 6.131577 45 H 2.546025 3.913080 3.528336 8.131800 4.476685 46 H 2.764296 4.797990 4.187321 8.566615 5.081696 47 H 2.690423 4.481699 4.391622 9.421615 5.574944 48 H 3.434131 5.704592 5.400961 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037590 9.080596 9.038034 7.930068 6.717728 27 C 8.707721 9.617745 9.376164 8.155209 7.068193 28 C 10.090590 11.001334 10.736286 9.493949 8.430760 29 C 10.847246 11.857691 11.719388 10.532000 9.387522 30 C 10.325620 11.435611 11.459812 10.366934 9.134061 31 C 8.970767 10.104159 10.188847 9.147714 7.883557 32 H 7.856341 8.302383 8.032856 7.270402 6.765254 33 H 9.090399 10.050051 10.099609 9.188402 8.134011 34 H 5.120943 6.012341 5.856928 4.738839 3.549835 35 H 6.800444 8.070157 8.399507 7.541863 6.166784 36 H 2.929411 4.249297 5.271602 5.283638 4.287648 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262531 9.057898 8.684975 7.412173 6.426457 42 H 11.924946 12.924537 12.757690 11.549913 10.427118 43 H 11.052797 12.215034 12.322642 11.275974 10.010504 44 H 7.097341 8.255509 8.567669 7.788498 6.551796 45 H 5.418682 6.521387 6.821672 6.100867 4.908247 46 H 6.437717 7.422975 7.300836 6.143230 4.914346 47 H 6.771945 7.925522 8.078728 7.113226 5.803304 48 H 7.827888 8.929391 8.929061 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649028 5.638961 6.474508 7.246088 7.254670 33 H 3.121889 3.604826 4.014646 4.035521 3.598852 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295112 8.312034 9.598532 10.022270 9.203341 37 H 8.338212 9.149164 10.518447 11.160982 10.515017 38 H 10.059371 10.641796 12.027386 12.854191 12.386072 39 H 8.155167 8.195965 9.481311 10.612262 10.588806 40 H 5.897001 6.131489 7.471946 8.478053 8.316522 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974613 4.910840 4.965855 4.034611 45 H 3.459109 4.487517 5.711462 6.131350 5.425713 46 H 3.320584 3.653292 4.737909 5.443985 5.226282 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188242 3.928235 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951915 4.910495 0.000000 35 H 2.824021 7.117038 4.795808 3.492952 0.000000 36 H 7.843568 8.688675 8.556264 5.241774 5.201964 37 H 9.137476 8.315065 9.275412 5.649695 6.813022 38 H 11.038937 9.057744 10.896006 7.036241 8.940049 39 H 9.446155 7.324236 9.455397 5.024255 8.080822 40 H 7.124820 6.403554 7.536339 2.762086 5.623168 41 H 3.368415 5.283108 4.149034 3.165931 4.518272 42 H 3.389596 8.032552 4.802509 6.928984 6.056090 43 H 2.135099 8.047860 4.126001 6.554353 4.566537 44 H 2.794039 5.150831 2.702170 3.633597 2.572182 45 H 4.099030 4.582082 3.798091 2.546473 3.019068 46 H 4.247930 7.379906 6.214285 2.662285 3.061599 47 H 4.429266 8.570763 6.827304 3.900318 2.516914 48 H 3.068387 7.874460 5.718101 3.756731 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309162 0.000000 38 H 4.710874 2.459148 0.000000 39 H 6.298193 4.957104 4.301407 0.000000 40 H 4.758641 4.297478 4.956860 2.475170 0.000000 41 H 8.213062 8.815020 10.103615 7.350911 5.444936 42 H 11.085364 12.244292 13.926222 11.589050 9.497620 43 H 9.711225 11.158564 13.134049 11.550452 9.235047 44 H 6.035334 7.109081 9.065078 8.302758 6.104976 45 H 4.819067 5.519158 7.341701 6.673112 4.592439 46 H 5.809596 6.874468 8.449170 6.369748 4.033464 47 H 5.372394 6.959690 8.856046 7.531685 5.145075 48 H 6.701138 8.108012 9.919669 8.081811 5.695769 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965282 4.514081 0.000000 45 H 4.563386 7.190071 6.074723 1.773867 0.000000 46 H 3.492369 6.400429 6.061849 4.762900 4.395576 47 H 4.894387 6.878349 5.989844 4.918713 4.817701 48 H 3.550524 5.137171 4.551639 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213250550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= -0.000013 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000012 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3136 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3045 2472. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000067 -0.000001030 -0.000000798 2 9 -0.000000012 -0.000000217 -0.000000154 3 9 0.000000922 0.000001388 0.000000582 4 8 0.000000200 0.000000368 0.000000183 5 7 -0.000000498 0.000000157 0.000000452 6 7 -0.000000790 0.000000417 0.000000828 7 7 -0.000000906 0.000000690 0.000000972 8 7 0.000000131 -0.000000415 -0.000000297 9 7 -0.000000228 -0.000000115 0.000000101 10 6 -0.000000921 0.000000681 0.000001120 11 6 -0.000000726 0.000000715 0.000000939 12 6 -0.000000475 -0.000000039 0.000000197 13 6 0.000000150 -0.000000002 0.000000042 14 6 0.000000261 -0.000000282 -0.000000386 15 6 0.000000806 -0.000000126 -0.000000590 16 6 -0.000000002 -0.000000469 -0.000000509 17 6 -0.000000212 -0.000001106 -0.000000722 18 6 -0.000000094 -0.000000631 -0.000000485 19 6 -0.000000319 -0.000000140 -0.000000108 20 6 -0.000000152 -0.000000547 -0.000000401 21 6 -0.000000394 -0.000000802 -0.000000371 22 6 -0.000000436 -0.000000715 -0.000000308 23 6 -0.000000162 -0.000000328 -0.000000149 24 6 0.000000073 -0.000000040 -0.000000039 25 6 0.000000122 -0.000000203 -0.000000171 26 6 0.000000266 0.000000366 0.000000101 27 6 0.000000550 0.000000758 0.000000289 28 6 0.000000760 0.000000962 0.000000365 29 6 0.000000597 0.000000839 0.000000315 30 6 0.000000376 0.000000418 0.000000111 31 6 0.000000186 0.000000169 0.000000024 32 1 -0.000001007 0.000000849 0.000001281 33 1 -0.000000622 0.000000429 0.000000765 34 1 0.000000165 0.000000181 0.000000020 35 1 0.000000163 -0.000000487 -0.000000487 36 1 -0.000000378 -0.000001351 -0.000000877 37 1 -0.000000612 -0.000001118 -0.000000552 38 1 -0.000000665 -0.000000910 -0.000000371 39 1 0.000000245 0.000000272 0.000000061 40 1 0.000000317 0.000000057 -0.000000138 41 1 0.000000596 0.000000894 0.000000376 42 1 0.000000765 0.000001012 0.000000369 43 1 0.000000309 0.000000266 0.000000039 44 1 -0.000000552 -0.000000252 0.000000144 45 1 -0.000000534 -0.000000257 0.000000104 46 1 0.000000928 0.000000065 -0.000000468 47 1 0.000000931 -0.000000391 -0.000000864 48 1 0.000000947 0.000000023 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000022 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 27 DE= -2.27D-11 DEPred=-1.88D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00268 0.00307 0.00356 0.00769 Eigenvalues --- 0.00952 0.00988 0.01350 0.01478 0.01625 Eigenvalues --- 0.01803 0.01877 0.02035 0.02070 0.02078 Eigenvalues --- 0.02139 0.02148 0.02178 0.02184 0.02191 Eigenvalues --- 0.02194 0.02211 0.02218 0.02221 0.02237 Eigenvalues --- 0.02243 0.02258 0.02267 0.02270 0.02386 Eigenvalues --- 0.02416 0.02491 0.02725 0.03160 0.04492 Eigenvalues --- 0.04701 0.04877 0.05215 0.05366 0.05558 Eigenvalues --- 0.05631 0.05911 0.06498 0.06819 0.07170 Eigenvalues --- 0.07377 0.08335 0.08794 0.09634 0.12688 Eigenvalues --- 0.14861 0.15438 0.15777 0.15900 0.15923 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16013 0.16071 0.16143 0.16627 0.18597 Eigenvalues --- 0.19127 0.19667 0.20796 0.21793 0.21957 Eigenvalues --- 0.22173 0.22883 0.22968 0.23416 0.23687 Eigenvalues --- 0.23897 0.24293 0.24644 0.24902 0.24974 Eigenvalues --- 0.24984 0.25108 0.25210 0.25836 0.26798 Eigenvalues --- 0.27770 0.29165 0.30053 0.30307 0.31073 Eigenvalues --- 0.32856 0.33362 0.33760 0.34440 0.34509 Eigenvalues --- 0.34607 0.34683 0.34792 0.35121 0.35330 Eigenvalues --- 0.35419 0.35452 0.35463 0.35489 0.35506 Eigenvalues --- 0.35744 0.35864 0.35947 0.36067 0.36157 Eigenvalues --- 0.39114 0.39377 0.41024 0.41768 0.42392 Eigenvalues --- 0.43134 0.44477 0.45437 0.45558 0.46571 Eigenvalues --- 0.46894 0.47016 0.47442 0.47546 0.47838 Eigenvalues --- 0.48122 0.48564 0.49707 0.50650 0.52498 Eigenvalues --- 0.53644 0.54355 0.54699 0.56127 0.59417 Eigenvalues --- 0.63038 0.64977 1.26545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.08240341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33985836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 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1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 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D48 -0.01880 0.00000 0.00000 -0.00000 -0.00000 -0.01880 D49 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D50 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 D51 -1.05967 0.00000 0.00000 -0.00000 -0.00000 -1.05967 D52 -2.11628 -0.00000 0.00000 -0.00000 -0.00000 -2.11629 D53 1.04382 -0.00000 0.00000 -0.00000 -0.00000 1.04382 D54 1.00294 0.00000 0.00000 0.00000 0.00000 1.00294 D55 3.09919 0.00000 0.00000 0.00000 0.00000 3.09920 D56 -1.09085 0.00000 0.00000 0.00000 0.00000 -1.09085 D57 -1.13508 0.00000 0.00000 0.00000 0.00000 -1.13508 D58 0.96117 0.00000 0.00000 0.00000 0.00000 0.96117 D59 3.05431 0.00000 0.00000 0.00000 0.00000 3.05432 D60 3.08216 -0.00000 0.00000 0.00000 0.00000 3.08216 D61 -1.10478 -0.00000 0.00000 0.00000 0.00000 -1.10478 D62 0.98836 -0.00000 0.00000 0.00000 0.00000 0.98837 D63 2.35943 -0.00000 0.00000 -0.00001 -0.00001 2.35942 D64 -0.80838 -0.00000 0.00000 -0.00001 -0.00001 -0.80839 D65 -1.77614 -0.00000 0.00000 -0.00001 -0.00001 -1.77615 D66 1.33923 -0.00000 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0.00000 0.00000 0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 -0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D102 0.01295 0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.732697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972969 6.685675 2 9 0 -2.018490 10.802725 2.800188 3 9 0 2.366580 9.395221 -0.054844 4 8 0 1.083378 8.432578 4.455566 5 7 0 1.115330 11.190452 5.099050 6 7 0 2.097019 10.918155 5.982093 7 7 0 2.730043 12.575652 4.579129 8 7 0 -0.484681 7.382119 6.489047 9 7 0 3.758508 4.215859 11.982160 10 6 0 3.039210 11.773544 5.629286 11 6 0 1.511139 12.175295 4.271202 12 6 0 -0.112705 10.433345 5.106644 13 6 0 -0.057031 9.194293 4.172751 14 6 0 -1.349037 8.335052 4.371638 15 6 0 -1.352171 7.108864 3.451825 16 6 0 -1.469123 7.889810 5.802130 17 6 0 -2.181893 7.279906 8.045556 18 6 0 -0.861540 7.036549 7.767931 19 6 0 2.977798 4.698284 11.269392 20 6 0 0.125556 6.445498 8.681325 21 6 0 -0.111895 6.374191 10.061048 22 6 0 0.817385 5.800584 10.912231 23 6 0 2.015280 5.290109 10.393831 24 6 0 2.267855 5.364705 9.018328 25 6 0 1.329320 5.937631 8.175089 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173933 9.306748 1.963453 28 6 0 1.281484 9.742304 0.651787 29 6 0 0.308413 10.522354 0.047124 30 6 0 -0.810993 10.873871 0.793772 31 6 0 -0.916155 10.437337 2.103754 32 1 0 3.982966 11.823869 6.155255 33 1 0 0.886127 12.564634 3.479446 34 1 0 0.931540 8.013623 5.323169 35 1 0 -2.212458 8.963226 4.133946 36 1 0 -2.731945 7.071864 8.951965 37 1 0 -1.024009 6.787122 10.479760 38 1 0 0.627647 5.752023 11.979098 39 1 0 3.196190 4.971137 8.618309 40 1 0 1.519937 5.990326 7.109037 41 1 0 1.954616 8.701583 2.407153 42 1 0 0.428279 10.844595 -0.981048 43 1 0 -1.604694 11.481726 0.373490 44 1 0 -0.937383 11.088951 4.820667 45 1 0 -0.265808 10.108328 6.137469 46 1 0 -0.463406 6.500618 3.634180 47 1 0 -2.239515 6.496781 3.633178 48 1 0 -1.354678 7.415212 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430684 3.905884 5.599206 2.832129 0.000000 6 N 5.895805 5.203389 6.231902 3.088016 1.348193 7 N 7.617019 5.371821 5.632136 4.460026 2.190068 8 N 2.554162 5.259353 7.416520 2.774404 4.358385 9 N 9.345095 12.691301 13.177735 9.032533 10.149312 10 C 7.181372 5.875934 6.198240 4.045361 2.079052 11 C 6.595162 4.062771 5.212990 3.771591 1.346074 12 C 4.082152 3.014664 5.819408 2.420244 1.442685 13 C 4.030377 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875670 2.435815 3.841294 15 C 3.714199 3.809622 5.599398 2.948154 5.045916 16 C 1.736538 4.218831 7.161216 2.936510 4.250642 17 C 1.714008 6.320667 9.527834 4.987852 5.903044 18 C 2.541483 6.340433 8.785208 4.086975 5.318444 19 C 8.186117 11.573872 12.274898 7.997625 9.148232 20 C 3.980877 7.626935 9.489135 4.766859 6.027182 21 C 4.697982 8.715911 10.844387 6.089915 7.023095 22 C 6.071661 9.943282 11.644662 6.977583 7.933002 23 C 6.761598 10.213895 11.231659 6.782812 7.978637 24 C 6.292321 9.306453 9.928607 5.624377 7.115361 25 C 4.977391 7.985395 8.986803 4.485544 6.090971 26 C 5.255757 2.374225 3.622611 2.353468 3.021825 27 C 6.417352 3.623484 2.346008 2.642537 3.658380 28 C 7.585747 4.077983 1.340607 4.027824 4.680052 29 C 7.827121 3.615584 2.348804 4.939848 5.159403 30 C 6.910543 2.342822 3.606040 4.791377 4.727194 31 C 5.590318 1.354131 4.064713 3.680789 3.696744 32 H 7.958654 6.951021 6.861222 4.774663 3.120917 33 H 6.794822 3.464464 4.972738 4.250365 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190023 35 H 2.837851 2.280415 6.220945 3.353738 4.118996 36 H 2.449670 7.229987 10.607334 6.051928 6.827096 37 H 4.422244 8.722952 11.369967 6.590867 7.274485 38 H 6.770292 10.805740 12.693011 7.999788 8.783473 39 H 7.118045 9.749402 9.771609 5.811538 7.442784 40 H 4.918925 7.365177 7.976923 3.632642 5.589728 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.860999 4.504017 2.591438 5.983624 6.128560 43 H 7.348245 2.553650 4.506439 5.760762 5.460247 44 H 4.157614 2.309341 6.128254 3.357542 2.073989 45 H 3.482601 3.832953 6.766293 2.730794 2.038835 46 H 4.209664 4.649941 5.476900 2.607620 5.160697 47 H 3.466774 4.391341 6.574083 3.932588 5.952673 48 H 4.608275 3.474729 4.879404 3.345547 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407463 6.399611 0.000000 9 N 9.147793 11.213775 7.629165 0.000000 10 C 1.320563 1.357126 5.695753 9.899243 0.000000 11 C 2.202454 1.319406 5.645943 11.307615 2.083457 12 C 2.425765 3.598468 3.370368 10.045702 3.464658 13 C 3.299295 4.400740 2.971882 10.016487 4.284943 14 C 4.597966 5.887668 2.477622 10.048623 5.715034 15 C 5.727990 6.915277 3.170477 10.356406 6.766446 16 C 4.681948 6.409825 1.303353 8.889253 5.953011 17 C 5.983629 8.011751 2.305145 7.757165 7.300072 18 C 5.197033 7.331411 1.377311 6.860092 6.498367 19 C 8.210852 10.337985 6.484091 1.162016 9.048418 20 C 5.583652 7.822413 2.460840 5.391210 6.796498 21 C 6.493441 8.751353 3.730159 4.830020 7.663093 22 C 7.220336 9.469319 4.874545 3.508034 8.277818 23 C 7.151574 9.348839 5.086615 2.591456 8.110749 24 C 6.331564 8.480440 4.247785 3.510868 7.290666 25 C 5.495836 7.678300 2.867035 4.833140 6.592626 26 C 4.047789 4.375075 4.429345 11.356324 4.673512 27 C 4.426984 4.466427 5.190009 11.531334 4.796110 28 C 5.519047 5.054720 6.539374 12.847357 5.656061 29 C 6.211251 5.533480 7.210301 13.932700 6.339027 30 C 5.947871 5.455632 6.688420 13.798170 6.246252 31 C 4.934767 4.898432 5.362026 12.575459 5.464406 32 H 2.099310 2.149225 6.308759 9.585668 1.081598 33 H 3.231160 2.146963 6.147786 12.257600 3.143788 34 H 3.198254 4.959871 1.940039 8.170491 4.321225 35 H 5.080254 6.138088 3.321387 10.944606 6.141167 36 H 6.850765 8.902061 3.348495 7.711344 8.151823 37 H 6.858226 9.078406 4.070712 5.633921 8.056132 38 H 8.050592 10.283070 5.833966 3.487421 9.077140 39 H 6.597336 8.623278 4.888293 3.493156 7.431800 40 H 5.087880 7.157605 2.517930 5.648651 6.159827 41 H 4.208761 4.508568 4.934877 10.726440 4.582077 42 H 7.160687 6.261809 8.283993 14.935706 7.167735 43 H 6.743643 6.137916 7.447230 14.707752 7.019572 44 H 3.253564 3.964673 4.090114 10.980791 4.115315 45 H 2.502581 4.182253 2.757485 9.223704 3.735550 46 H 5.619885 6.927993 2.987936 9.629821 6.637206 47 H 6.623555 7.908477 3.466879 10.530166 7.726164 48 H 6.082402 6.931894 4.177891 11.320035 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200629 4.781517 4.814409 3.912116 4.671194 18 C 6.653077 4.379660 4.269475 3.668593 4.344504 19 C 10.345600 8.967809 8.932334 8.917769 9.256019 20 C 7.362037 5.360786 5.283602 4.931353 5.474614 21 C 8.355200 6.404908 6.529015 6.143687 6.764604 22 C 9.231549 7.485478 7.596214 7.341409 7.878847 23 C 9.227487 7.676948 7.631446 7.540366 7.927108 24 C 8.336183 6.830771 6.599276 6.595195 6.865321 25 C 7.360832 5.630829 5.342895 5.233304 5.556204 26 C 3.298548 2.513518 1.523521 2.534446 2.996442 27 C 3.697022 3.578311 2.531584 3.620625 3.664307 28 C 4.367190 4.718798 3.806458 4.768363 4.659545 29 C 4.692718 5.077796 4.349494 5.121801 5.099161 30 C 4.379329 4.391189 3.847979 4.419979 4.640409 31 C 3.689185 3.108520 2.562031 3.122545 3.617476 32 H 3.127792 4.450581 5.212156 6.616902 7.616003 33 H 1.081251 2.861439 3.567830 4.866346 5.897132 34 H 4.331522 2.644312 1.922164 2.491939 3.088017 35 H 4.919492 2.741596 2.168124 1.093890 2.155003 36 H 8.121472 5.739901 5.873734 4.948482 5.670686 37 H 8.602650 6.557118 6.819669 6.309588 7.042946 38 H 10.072271 8.348264 8.559034 8.273619 8.858616 39 H 8.581179 7.288092 6.941288 7.071720 7.207636 40 H 6.804941 5.139602 4.623204 4.606746 4.782817 41 H 3.967118 3.815766 2.721548 3.861045 3.816141 42 H 5.525349 6.125503 5.433292 6.173159 6.064326 43 H 5.038017 5.072266 4.697020 5.094320 5.353675 44 H 2.734468 1.091648 2.187360 2.820469 4.229287 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042068 4.213963 2.776884 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156107 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556594 10.540037 7.376696 28 C 6.125652 8.527965 7.909056 11.876580 8.756630 29 C 6.573433 8.982761 8.551637 12.922257 9.550059 30 C 5.866976 8.208795 7.960307 12.737010 9.094015 31 C 4.524783 6.846639 6.606909 11.493847 7.764302 32 H 6.732519 7.888366 6.999171 8.828291 7.084315 33 H 5.726783 7.628266 7.211461 11.266668 8.067331 34 H 2.451105 4.200380 3.185384 7.108883 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213956 6.603447 2.937838 37 H 4.826414 2.740234 2.728118 4.582709 2.161615 38 H 6.864511 5.069586 4.647754 2.671565 3.407098 39 H 6.181801 5.880666 4.631872 2.674021 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778169 6.913799 42 H 7.638219 10.049854 9.628576 13.940963 10.620976 43 H 6.510789 8.766358 8.659655 13.628463 9.868002 44 H 3.388292 5.143689 5.011395 9.887129 6.131572 45 H 2.546025 3.913073 3.528332 8.131801 4.476683 46 H 2.764295 4.797991 4.187317 8.566607 5.081691 47 H 2.690425 4.481705 4.391622 9.421609 5.574942 48 H 3.434131 5.704595 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037583 9.080591 9.038037 7.930078 6.717739 27 C 8.707715 9.617741 9.376168 8.155221 7.068205 28 C 10.090584 11.001330 10.736290 9.493961 8.430771 29 C 10.847239 11.857687 11.719391 10.532011 9.387532 30 C 10.325612 11.435606 11.459815 10.366944 9.134071 31 C 8.970759 10.104153 10.188849 9.147723 7.883567 32 H 7.856342 8.302391 8.032891 7.270460 6.765307 33 H 9.090386 10.050044 10.099625 9.188436 8.134043 34 H 5.120937 6.012337 5.856930 4.738850 3.549848 35 H 6.800442 8.070155 8.399507 7.541866 6.166787 36 H 2.929415 4.249299 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143868 1.084241 41 H 8.262526 9.057894 8.684979 7.412186 6.426470 42 H 11.924940 12.924532 12.757694 11.549924 10.427129 43 H 11.052789 12.215028 12.322644 11.275983 10.010513 44 H 7.097322 8.255495 8.567668 7.788510 6.551808 45 H 5.418666 6.521374 6.821672 6.100881 4.908263 46 H 6.437715 7.422971 7.300828 6.143218 4.914333 47 H 6.771951 7.925525 8.078723 7.113214 5.803291 48 H 7.827887 8.929389 8.929055 7.816106 6.534946 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649020 5.638951 6.474494 7.246072 7.254657 33 H 3.121898 3.604842 4.014661 4.035529 3.598852 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048543 4.095294 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338198 9.149151 10.518434 11.160969 10.515002 38 H 10.059362 10.641788 12.027378 12.854182 12.386062 39 H 8.155184 8.195984 9.481329 10.612280 10.588823 40 H 5.897020 6.131510 7.471966 8.478071 8.316539 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974617 4.910844 4.965859 4.034615 45 H 3.459109 4.487516 5.711461 6.131350 5.425715 46 H 3.320588 3.653296 4.737915 5.443991 5.226287 47 H 4.006247 4.726048 5.640882 5.962966 5.409420 48 H 2.663621 3.188240 3.928234 4.239077 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506806 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951924 4.910507 0.000000 35 H 2.824019 7.117039 4.795803 3.492953 0.000000 36 H 7.843564 8.688681 8.556251 5.241774 5.201964 37 H 9.137461 8.315045 9.275380 5.649683 6.813017 38 H 11.038927 9.057739 10.895988 7.036234 8.940047 39 H 9.446171 7.324315 9.455448 5.024272 8.080827 40 H 7.124838 6.403627 7.536390 2.762113 5.623173 41 H 3.368415 5.283101 4.149054 3.165932 4.518271 42 H 3.389596 8.032534 4.802517 6.928984 6.056088 43 H 2.135099 8.047846 4.125996 6.554353 4.566535 44 H 2.794042 5.150831 2.702166 3.633597 2.572180 45 H 4.099031 4.582083 3.798089 2.546471 3.019074 46 H 4.247934 7.379908 6.214296 2.662281 3.061599 47 H 4.429266 8.570765 6.827306 3.900316 2.516913 48 H 3.068390 7.874455 5.718107 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309173 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815008 10.103608 7.350931 5.444959 42 H 11.085362 12.244278 13.926213 11.589068 9.497638 43 H 9.711221 11.158548 13.134039 11.550467 9.235063 44 H 6.035318 7.109049 9.065057 8.302780 6.105001 45 H 4.819059 5.519128 7.341681 6.673135 4.592469 46 H 5.809598 6.874469 8.449169 6.369732 4.033445 47 H 5.372402 6.959702 8.856053 7.531667 5.145054 48 H 6.701142 8.108013 9.919668 8.081800 5.695758 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965286 4.514085 0.000000 45 H 4.563384 7.190072 6.074726 1.773866 0.000000 46 H 3.492373 6.400435 6.061854 4.762899 4.395574 47 H 4.894387 6.878349 5.989844 4.918710 4.817703 48 H 3.550520 5.137173 4.551643 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210243818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2449 1406. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 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 -0.000000124 -0.000001064 -0.000000745 2 9 -0.000000043 -0.000000214 -0.000000140 3 9 0.000000945 0.000001377 0.000000560 4 8 0.000000292 0.000000391 0.000000095 5 7 -0.000000823 0.000000325 0.000000804 6 7 -0.000000732 0.000000436 0.000000481 7 7 -0.000000763 0.000000902 0.000001340 8 7 0.000000033 -0.000000326 -0.000000437 9 7 -0.000000286 -0.000000090 0.000000044 10 6 -0.000000809 0.000000656 0.000001124 11 6 -0.000000726 0.000000134 0.000000652 12 6 -0.000000345 -0.000000020 0.000000195 13 6 0.000000053 0.000000198 -0.000000019 14 6 0.000000291 -0.000000297 -0.000000424 15 6 0.000000816 -0.000000125 -0.000000542 16 6 0.000000158 -0.000000591 -0.000000410 17 6 -0.000000270 -0.000001065 -0.000000725 18 6 -0.000000089 -0.000000648 -0.000000513 19 6 -0.000000296 -0.000000122 -0.000000090 20 6 -0.000000128 -0.000000563 -0.000000340 21 6 -0.000000396 -0.000000843 -0.000000393 22 6 -0.000000362 -0.000000767 -0.000000378 23 6 -0.000000163 -0.000000349 -0.000000062 24 6 0.000000072 -0.000000032 0.000000062 25 6 0.000000092 -0.000000137 -0.000000219 26 6 0.000000303 0.000000309 0.000000114 27 6 0.000000503 0.000000760 0.000000337 28 6 0.000000689 0.000000996 0.000000391 29 6 0.000000665 0.000000801 0.000000285 30 6 0.000000361 0.000000414 0.000000138 31 6 0.000000242 0.000000183 0.000000047 32 1 -0.000001020 0.000000874 0.000001278 33 1 -0.000000677 0.000000481 0.000000665 34 1 0.000000161 0.000000126 0.000000114 35 1 0.000000154 -0.000000461 -0.000000479 36 1 -0.000000368 -0.000001344 -0.000000877 37 1 -0.000000630 -0.000001145 -0.000000569 38 1 -0.000000673 -0.000000936 -0.000000397 39 1 0.000000257 0.000000305 0.000000062 40 1 0.000000324 0.000000087 -0.000000138 41 1 0.000000601 0.000000895 0.000000372 42 1 0.000000762 0.000001012 0.000000373 43 1 0.000000298 0.000000275 0.000000034 44 1 -0.000000566 -0.000000225 0.000000113 45 1 -0.000000559 -0.000000281 0.000000090 46 1 0.000000912 0.000000082 -0.000000488 47 1 0.000000918 -0.000000404 -0.000000859 48 1 0.000000947 0.000000029 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001377 RMS 0.000000562 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 0.000000048 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 28 DE= 1.77D-11 DEPred=-4.73D-12 R=-3.75D+00 Trust test=-3.75D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00222 0.00280 0.00311 0.00346 0.00765 Eigenvalues --- 0.00934 0.01014 0.01287 0.01511 0.01626 Eigenvalues --- 0.01803 0.01877 0.02041 0.02070 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02184 0.02189 Eigenvalues --- 0.02198 0.02211 0.02216 0.02220 0.02237 Eigenvalues --- 0.02243 0.02259 0.02266 0.02270 0.02378 Eigenvalues --- 0.02393 0.02490 0.02700 0.03140 0.04403 Eigenvalues --- 0.04671 0.04833 0.05219 0.05396 0.05562 Eigenvalues --- 0.05629 0.05958 0.06499 0.06861 0.07277 Eigenvalues --- 0.07499 0.08335 0.08808 0.09607 0.12702 Eigenvalues --- 0.14882 0.15536 0.15741 0.15893 0.15924 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16011 0.16075 0.16137 0.16602 0.18648 Eigenvalues --- 0.19099 0.19647 0.20749 0.21502 0.21983 Eigenvalues --- 0.22220 0.22891 0.23030 0.23401 0.23700 Eigenvalues --- 0.23892 0.24251 0.24673 0.24904 0.24978 Eigenvalues --- 0.24984 0.25107 0.25181 0.25836 0.26703 Eigenvalues --- 0.27798 0.29174 0.30133 0.30309 0.31163 Eigenvalues --- 0.32892 0.33358 0.33715 0.34443 0.34508 Eigenvalues --- 0.34595 0.34681 0.34793 0.35186 0.35330 Eigenvalues --- 0.35420 0.35454 0.35463 0.35488 0.35505 Eigenvalues --- 0.35747 0.35885 0.35952 0.36106 0.36155 Eigenvalues --- 0.39093 0.39408 0.40837 0.41740 0.42399 Eigenvalues --- 0.43122 0.44418 0.45263 0.45554 0.46578 Eigenvalues --- 0.46883 0.47019 0.47429 0.47646 0.47880 Eigenvalues --- 0.48123 0.48714 0.49646 0.50781 0.52443 Eigenvalues --- 0.53535 0.54290 0.54717 0.56220 0.59422 Eigenvalues --- 0.63069 0.65053 1.26510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.82471783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22041905D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 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2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 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-0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.147154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961782 7.972951 6.685671 2 9 0 -2.018488 10.802739 2.800192 3 9 0 2.366558 9.395195 -0.054856 4 8 0 1.083371 8.432579 4.455564 5 7 0 1.115347 11.190442 5.099052 6 7 0 2.097017 10.918145 5.982116 7 7 0 2.730089 12.575610 4.579136 8 7 0 -0.484684 7.382134 6.489051 9 7 0 3.758524 4.215894 11.982161 10 6 0 3.039226 11.773515 5.629311 11 6 0 1.511186 12.175263 4.271192 12 6 0 -0.112700 10.433353 5.106641 13 6 0 -0.057035 9.194298 4.172750 14 6 0 -1.349045 8.335065 4.371642 15 6 0 -1.352191 7.108879 3.451826 16 6 0 -1.469129 7.889817 5.802133 17 6 0 -2.181903 7.279884 8.045549 18 6 0 -0.861544 7.036547 7.767930 19 6 0 2.977811 4.698313 11.269392 20 6 0 0.125555 6.445503 8.681324 21 6 0 -0.111922 6.374139 10.061041 22 6 0 0.817363 5.800539 10.912224 23 6 0 2.015289 5.290129 10.393831 24 6 0 2.267889 5.364782 9.018336 25 6 0 1.329349 5.937698 8.175097 26 6 0 0.056481 9.651384 2.723853 27 6 0 1.173920 9.306738 1.963446 28 6 0 1.281469 9.742289 0.651779 29 6 0 0.308400 10.522345 0.047118 30 6 0 -0.811000 10.873872 0.793770 31 6 0 -0.916159 10.437341 2.103754 32 1 0 3.982974 11.823836 6.155297 33 1 0 0.886193 12.564597 3.479418 34 1 0 0.931533 8.013627 5.323168 35 1 0 -2.212462 8.963245 4.133955 36 1 0 -2.731958 7.071830 8.951954 37 1 0 -1.024062 6.787017 10.479748 38 1 0 0.627603 5.751934 11.979085 39 1 0 3.196248 4.971263 8.618322 40 1 0 1.519987 5.990436 7.109051 41 1 0 1.954600 8.701568 2.407144 42 1 0 0.428263 10.844581 -0.981055 43 1 0 -1.604699 11.481731 0.373490 44 1 0 -0.937368 11.088969 4.820660 45 1 0 -0.265810 10.108338 6.137465 46 1 0 -0.463427 6.500629 3.634174 47 1 0 -2.239536 6.496799 3.633184 48 1 0 -1.354704 7.415229 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898413 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641971 4.240218 4.787180 0.000000 5 N 5.430708 3.905893 5.599215 2.832120 0.000000 6 N 5.895813 5.203397 6.231938 3.088021 1.348192 7 N 7.617044 5.371843 5.632147 4.460006 2.190068 8 N 2.554161 5.259351 7.416517 2.774401 4.358371 9 N 9.345095 12.691295 13.177729 9.032527 10.149280 10 C 7.181385 5.875951 6.198278 4.045356 2.079053 11 C 6.595194 4.062791 5.212977 3.771565 1.346074 12 C 4.082179 3.014661 5.819411 2.420244 1.442685 13 C 4.030387 2.884146 4.877173 1.400259 2.493412 14 C 2.843726 3.001171 5.875667 2.435816 3.841292 15 C 3.714183 3.809617 5.599389 2.948158 5.045914 16 C 1.736538 4.218834 7.161214 2.936511 4.250642 17 C 1.714008 6.320679 9.527833 4.987856 5.903063 18 C 2.541483 6.340437 8.785206 4.086975 5.318444 19 C 8.186118 11.573866 12.274891 7.997618 9.148202 20 C 3.980877 7.626935 9.489132 4.766858 6.027172 21 C 4.697981 8.715929 10.844400 6.089932 7.023125 22 C 6.071660 9.943295 11.644673 6.977596 7.933020 23 C 6.761599 10.213891 11.231653 6.782807 7.978613 24 C 6.292323 9.306434 9.928584 5.624353 7.115297 25 C 4.977394 7.985376 8.986780 4.485517 6.090908 26 C 5.255764 2.374225 3.622611 2.353468 3.021832 27 C 6.417354 3.623484 2.346008 2.642538 3.658387 28 C 7.585749 4.077983 1.340607 4.027824 4.680063 29 C 7.827125 3.615584 2.348804 4.939848 5.159415 30 C 6.910550 2.342822 3.606040 4.791376 4.727207 31 C 5.590328 1.354131 4.064713 3.680789 3.696754 32 H 7.958659 6.951037 6.861275 4.774663 3.120917 33 H 6.794865 3.464487 4.972694 4.250331 2.136359 34 H 4.125042 4.779872 5.735083 0.975352 3.190010 35 H 2.837854 2.280414 6.220944 3.353738 4.118997 36 H 2.449669 7.230000 10.607333 6.051933 6.827120 37 H 4.422242 8.722987 11.369995 6.590898 7.274552 38 H 6.770290 10.805762 12.693032 7.999809 8.783513 39 H 7.118047 9.749370 9.771570 5.811498 7.442687 40 H 4.918930 7.365143 7.976882 3.632587 5.589623 41 H 6.558010 4.511634 2.590806 2.242191 3.761012 42 H 8.861002 4.504018 2.591438 5.983624 6.128574 43 H 7.348254 2.553651 4.506439 5.760762 5.460260 44 H 4.157655 2.309337 6.128250 3.357542 2.073990 45 H 3.482625 3.832945 6.766297 2.730796 2.038834 46 H 4.209649 4.649935 5.476886 2.607623 5.160692 47 H 3.466748 4.391339 6.574074 3.932590 5.952671 48 H 4.608260 3.474721 4.879397 3.345554 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407441 6.399589 0.000000 9 N 9.147750 11.213712 7.629165 0.000000 10 C 1.320563 1.357126 5.695728 9.899178 0.000000 11 C 2.202454 1.319406 5.645926 11.307570 2.083457 12 C 2.425763 3.598469 3.370366 10.045693 3.464658 13 C 3.299302 4.400737 2.971880 10.016481 4.284946 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727993 6.915272 3.170484 10.356418 6.766448 16 C 4.681940 6.409822 1.303354 8.889253 5.953003 17 C 5.983632 8.011766 2.305145 7.757166 7.300076 18 C 5.197020 7.331402 1.377311 6.860092 6.498351 19 C 8.210810 10.337926 6.484091 1.162016 9.048358 20 C 5.583630 7.822389 2.460840 5.391210 6.796468 21 C 6.493461 8.751375 3.730163 4.830019 7.663108 22 C 7.220344 9.469325 4.874549 3.508034 8.277819 23 C 7.151536 9.348789 5.086615 2.591456 8.110696 24 C 6.331483 8.480341 4.247782 3.510869 7.290563 25 C 5.495756 7.678209 2.867030 4.833140 6.592531 26 C 4.047808 4.375083 4.429342 11.356318 4.673532 27 C 4.427013 4.466433 5.190006 11.531328 4.796136 28 C 5.519080 5.054735 6.539371 12.847351 5.656096 29 C 6.211281 5.533504 7.210299 13.932694 6.339064 30 C 5.947895 5.455659 6.688418 13.798164 6.246283 31 C 4.934784 4.898452 5.362023 12.575453 5.464429 32 H 2.099310 2.149225 6.308730 9.585589 1.081598 33 H 3.231160 2.146964 6.147773 12.257560 3.143788 34 H 3.198248 4.959847 1.940035 8.170486 4.321210 35 H 5.080251 6.138093 3.321386 10.944604 6.141168 36 H 6.850772 8.902084 3.348495 7.711348 8.151832 37 H 6.858284 9.078474 4.070720 5.633919 8.056191 38 H 8.050624 10.283105 5.833970 3.487420 9.077169 39 H 6.597218 8.623133 4.888287 3.493158 7.431653 40 H 5.087756 7.157468 2.517922 5.648651 6.159685 41 H 4.208790 4.508563 4.934873 10.726433 4.582099 42 H 7.160719 6.261836 8.283991 14.935700 7.167775 43 H 6.743664 6.137949 7.447228 14.707746 7.019603 44 H 3.253560 3.964678 4.090120 10.980787 4.115315 45 H 2.502573 4.182252 2.757482 9.223700 3.735545 46 H 5.619889 6.927979 2.987947 9.629838 6.637204 47 H 6.623555 7.908473 3.466886 10.530180 7.726163 48 H 6.082412 6.931895 4.177898 11.320049 6.979337 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369742 1.552581 0.000000 14 C 4.789377 2.543931 1.564330 0.000000 15 C 5.876950 3.914955 2.558541 1.532841 0.000000 16 C 5.439771 2.965330 2.520033 1.502987 2.479411 17 C 7.200654 4.781542 4.814417 3.912116 4.671184 18 C 6.653077 4.379671 4.269478 3.668593 4.344504 19 C 10.345559 8.967801 8.932329 8.917769 9.256030 20 C 7.362024 5.360791 5.283602 4.931354 5.474619 21 C 8.355230 6.404943 6.529033 6.143693 6.764601 22 C 9.231565 7.485504 7.596227 7.341413 7.878848 23 C 9.227454 7.676944 7.631442 7.540367 7.927118 24 C 8.336104 6.830737 6.599255 6.595192 6.865339 25 C 7.360758 5.630794 5.342872 5.233300 5.556222 26 C 3.298544 2.513519 1.523521 2.534444 2.996437 27 C 3.697010 3.578313 2.531584 3.620623 3.664300 28 C 4.367183 4.718800 3.806459 4.768361 4.659536 29 C 4.692722 5.077796 4.349494 5.121799 5.099152 30 C 4.379342 4.391188 3.847979 4.419977 4.640401 31 C 3.689196 3.108520 2.562030 3.122543 3.617469 32 H 3.127793 4.450580 5.212162 6.616900 7.616007 33 H 1.081251 2.861441 3.567815 4.866343 5.897117 34 H 4.331497 2.644311 1.922163 2.491939 3.088023 35 H 4.919498 2.741594 2.168123 1.093890 2.155003 36 H 8.121505 5.739929 5.873744 4.948481 5.670673 37 H 8.602724 6.557182 6.819704 6.309598 7.042937 38 H 10.072313 8.348306 8.559057 8.273626 8.858613 39 H 8.581060 7.288035 6.941252 7.071714 7.207661 40 H 6.804823 5.139535 4.623158 4.606738 4.782846 41 H 3.967096 3.815768 2.721548 3.861042 3.816135 42 H 5.525354 6.125504 5.433292 6.173157 6.064316 43 H 5.038036 5.072265 4.697019 5.094319 5.353667 44 H 2.734477 1.091648 2.187362 2.820476 4.229291 45 H 3.303463 1.091639 2.176961 2.726908 4.170088 46 H 6.042050 4.213963 2.776882 2.166411 1.092301 47 H 6.835198 4.710729 3.511544 2.171985 1.093121 48 H 5.861898 4.238157 2.825151 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229200 0.000000 21 C 4.719914 3.027771 2.501814 3.716848 1.401822 22 C 5.975462 4.404756 3.772668 2.451532 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241380 5.755246 10.300162 6.765642 27 C 4.871231 7.236136 6.556593 10.540030 7.376695 28 C 6.125650 8.527967 7.909055 11.876573 8.756628 29 C 6.573432 8.982765 8.551637 12.922250 9.550057 30 C 5.866977 8.208801 7.960309 12.737004 9.094014 31 C 4.524784 6.846647 6.606911 11.493841 7.764302 32 H 6.732507 7.888362 6.999148 8.828216 7.084276 33 H 5.726789 7.628300 7.211467 11.266632 8.067324 34 H 2.451105 4.200383 3.185384 7.108878 3.792865 35 H 2.118398 4.258545 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213957 6.603451 2.937840 37 H 4.826421 2.740226 2.728120 4.582708 2.161615 38 H 6.864515 5.069581 4.647754 2.671565 3.407098 39 H 6.181797 5.880672 4.631872 2.674021 3.406832 40 H 3.774983 4.030346 2.683312 4.593830 2.150249 41 H 4.889459 7.136067 6.280206 9.778162 6.913796 42 H 7.638218 10.049857 9.628576 13.940957 10.620975 43 H 6.510790 8.766366 8.659658 13.628457 9.868003 44 H 3.388308 5.143725 5.011415 9.887126 6.131584 45 H 2.546028 3.913100 3.528345 8.131798 4.476690 46 H 2.764295 4.797982 4.187319 8.566622 5.081699 47 H 2.690421 4.481686 4.391619 9.421621 5.574945 48 H 3.434131 5.704586 5.400961 10.235594 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384593 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037601 9.080604 9.038033 7.930057 6.717717 27 C 8.707730 9.617753 9.376163 8.155198 7.068182 28 C 10.090599 11.001342 10.736285 9.493939 8.430749 29 C 10.847255 11.857699 11.719387 10.531990 9.387511 30 C 10.325629 11.435618 11.459811 10.366924 9.134051 31 C 8.970776 10.104166 10.188845 9.147703 7.883546 32 H 7.856348 8.302382 8.032825 7.270343 6.765201 33 H 9.090422 10.050066 10.099596 9.188364 8.133977 34 H 5.120953 6.012348 5.856926 4.738828 3.549822 35 H 6.800447 8.070159 8.399506 7.541861 6.166781 36 H 2.929408 4.249295 5.271605 5.283643 4.287654 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262540 9.057905 8.684973 7.412162 6.426445 42 H 11.924955 12.924544 12.757689 11.549903 10.427108 43 H 11.052806 12.215041 12.322641 11.275964 10.010495 44 H 7.097364 8.255527 8.567670 7.788484 6.551782 45 H 5.418706 6.521404 6.821672 6.100850 4.908229 46 H 6.437715 7.422974 7.300843 6.143243 4.914358 47 H 6.771937 7.925517 8.078734 7.113242 5.803319 48 H 7.827887 8.929392 8.929066 7.816123 6.534963 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826118 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380416 2.724132 2.395103 1.384801 32 H 5.649044 5.638987 6.474541 7.246118 7.254694 33 H 3.121876 3.604803 4.014624 4.035508 3.598850 34 H 3.194433 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993998 5.048542 4.095293 36 H 7.295117 8.312036 9.598534 10.022272 9.203345 37 H 8.338231 9.149182 10.518464 11.160999 10.515035 38 H 10.059384 10.641810 12.027399 12.854203 12.386084 39 H 8.155148 8.195945 9.481291 10.612244 10.588788 40 H 5.896978 6.131466 7.471925 8.478033 8.316503 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729649 3.974614 4.910840 4.965853 4.034610 45 H 3.459108 4.487518 5.711464 6.131350 5.425712 46 H 3.320580 3.653284 4.737901 5.443977 5.226276 47 H 4.006243 4.726041 5.640874 5.962958 5.409413 48 H 2.663617 3.188236 3.928227 4.239067 3.853188 31 32 33 34 35 31 C 0.000000 32 H 6.506833 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433169 4.951911 4.910479 0.000000 35 H 2.824019 7.117038 4.795813 3.492952 0.000000 36 H 7.843573 8.688680 8.556294 5.241778 5.201965 37 H 9.137494 8.315097 9.275459 5.649712 6.813029 38 H 11.038950 9.057760 10.896035 7.036253 8.940053 39 H 9.446137 7.324150 9.455337 5.024236 8.080818 40 H 7.124800 6.403476 7.536281 2.762057 5.623163 41 H 3.368414 5.283134 4.149007 3.165932 4.518270 42 H 3.389596 8.032586 4.802497 6.928984 6.056087 43 H 2.135099 8.047882 4.126007 6.554352 4.566535 44 H 2.794038 5.150830 2.702181 3.633598 2.572185 45 H 4.099027 4.582075 3.798096 2.546473 3.019064 46 H 4.247924 7.379910 6.214269 2.662288 3.061599 47 H 4.429262 8.570765 6.827298 3.900320 2.516915 48 H 3.068381 7.874469 5.718090 3.756734 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309152 0.000000 38 H 4.710870 2.459147 0.000000 39 H 6.298199 4.957104 4.301408 0.000000 40 H 4.758649 4.297479 4.956860 2.475169 0.000000 41 H 8.213063 8.815036 10.103628 7.350890 5.444910 42 H 11.085365 12.244309 13.926235 11.589032 9.497600 43 H 9.711230 11.158581 13.134061 11.550434 9.235029 44 H 6.035359 7.109121 9.065105 8.302731 6.104946 45 H 4.819089 5.519198 7.341728 6.673083 4.592404 46 H 5.809586 6.874461 8.449167 6.369765 4.033484 47 H 5.372379 6.959673 8.856036 7.531707 5.145102 48 H 6.701129 8.108008 9.919668 8.081823 5.695782 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965280 4.514079 0.000000 45 H 4.563389 7.190071 6.074721 1.773867 0.000000 46 H 3.492362 6.400420 6.061843 4.762902 4.395576 47 H 4.894380 6.878340 5.989839 4.918716 4.817700 48 H 3.550518 5.137163 4.551632 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311362 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212293404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000023 -0.000012 0.000017 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3100 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2603 2511. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000378 -0.000001118 -0.000000793 2 9 -0.000000013 -0.000000220 -0.000000252 3 9 0.000001112 0.000001338 0.000000457 4 8 0.000000556 0.000000253 -0.000000236 5 7 -0.000000663 0.000000498 0.000000061 6 7 -0.000000595 0.000000410 0.000001211 7 7 -0.000000834 0.000000653 0.000000937 8 7 -0.000000199 -0.000000255 -0.000000535 9 7 -0.000000249 -0.000000053 0.000000033 10 6 -0.000000907 0.000000638 0.000000959 11 6 -0.000001007 0.000000500 0.000001196 12 6 -0.000000277 -0.000000573 -0.000000002 13 6 -0.000000294 0.000000715 0.000000038 14 6 0.000000335 -0.000000320 -0.000000490 15 6 0.000000794 -0.000000251 -0.000000476 16 6 0.000000470 -0.000000583 -0.000000430 17 6 -0.000000172 -0.000000818 -0.000000897 18 6 -0.000000091 -0.000000934 -0.000000206 19 6 -0.000000188 -0.000000323 0.000000090 20 6 -0.000000123 -0.000000523 -0.000000295 21 6 -0.000000491 -0.000000796 -0.000000692 22 6 -0.000000205 -0.000000772 -0.000000339 23 6 -0.000000322 -0.000000226 -0.000000050 24 6 -0.000000047 -0.000000012 -0.000000161 25 6 0.000000161 -0.000000168 -0.000000132 26 6 0.000000475 0.000000206 0.000000144 27 6 0.000000589 0.000000731 0.000000329 28 6 0.000000366 0.000001127 0.000000565 29 6 0.000000775 0.000000755 0.000000209 30 6 0.000000371 0.000000391 0.000000156 31 6 0.000000052 0.000000402 -0.000000001 32 1 -0.000001000 0.000000855 0.000001287 33 1 -0.000000617 0.000000490 0.000000806 34 1 0.000000081 0.000000041 0.000000432 35 1 0.000000143 -0.000000485 -0.000000423 36 1 -0.000000267 -0.000001353 -0.000000846 37 1 -0.000000599 -0.000001084 -0.000000546 38 1 -0.000000631 -0.000000904 -0.000000345 39 1 0.000000255 0.000000245 0.000000106 40 1 0.000000265 0.000000046 -0.000000134 41 1 0.000000635 0.000000901 0.000000361 42 1 0.000000756 0.000000998 0.000000416 43 1 0.000000297 0.000000261 0.000000065 44 1 -0.000000492 -0.000000229 0.000000069 45 1 -0.000000603 -0.000000166 0.000000247 46 1 0.000000917 0.000000077 -0.000000526 47 1 0.000000897 -0.000000401 -0.000000869 48 1 0.000000961 0.000000037 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001353 RMS 0.000000579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000089 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 29 DE= -1.82D-12 DEPred=-2.15D-11 R= 8.47D-02 Trust test= 8.47D-02 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00262 0.00310 0.00355 0.00770 Eigenvalues --- 0.00939 0.00983 0.01346 0.01482 0.01626 Eigenvalues --- 0.01804 0.01880 0.02039 0.02073 0.02078 Eigenvalues --- 0.02139 0.02149 0.02180 0.02184 0.02192 Eigenvalues --- 0.02198 0.02212 0.02218 0.02228 0.02237 Eigenvalues --- 0.02243 0.02259 0.02267 0.02270 0.02387 Eigenvalues --- 0.02435 0.02489 0.02749 0.03164 0.04521 Eigenvalues --- 0.04701 0.04890 0.05210 0.05375 0.05559 Eigenvalues --- 0.05630 0.05922 0.06485 0.06834 0.07191 Eigenvalues --- 0.07381 0.08337 0.08822 0.09637 0.12700 Eigenvalues --- 0.14868 0.15441 0.15791 0.15895 0.15923 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16010 0.16078 0.16133 0.16641 0.18634 Eigenvalues --- 0.19147 0.19698 0.20856 0.21794 0.21965 Eigenvalues --- 0.22171 0.22908 0.22966 0.23417 0.23701 Eigenvalues --- 0.23893 0.24280 0.24652 0.24900 0.24981 Eigenvalues --- 0.24994 0.25115 0.25207 0.25834 0.26792 Eigenvalues --- 0.27833 0.29175 0.30054 0.30375 0.31008 Eigenvalues --- 0.32931 0.33380 0.33772 0.34440 0.34509 Eigenvalues --- 0.34604 0.34688 0.34793 0.35126 0.35331 Eigenvalues --- 0.35419 0.35450 0.35463 0.35489 0.35507 Eigenvalues --- 0.35742 0.35872 0.35955 0.36103 0.36204 Eigenvalues --- 0.39137 0.39427 0.40865 0.41736 0.42403 Eigenvalues --- 0.43121 0.44504 0.45445 0.45568 0.46585 Eigenvalues --- 0.46883 0.47021 0.47381 0.47615 0.47815 Eigenvalues --- 0.48124 0.48586 0.49667 0.50648 0.52496 Eigenvalues --- 0.53558 0.54282 0.54778 0.56131 0.59420 Eigenvalues --- 0.63062 0.64979 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.20158293D-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= 2.36843690D-03 Quartic linear search produced a step of -0.43399. Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 -0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 -0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 0.00000 2.70125 R33 2.64906 -0.00000 -0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 -0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 0.00000 2.64654 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 -0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10641 A5 2.26204 -0.00000 -0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 -0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 -0.00000 0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 -0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 -0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 -0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 -0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90431 -0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 -0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 -0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 -0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 0.00000 2.13974 A41 2.16116 0.00000 -0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10807 0.00000 0.00000 -0.00000 0.00000 2.10807 A44 2.24718 -0.00000 -0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 0.00000 -0.00000 0.00000 2.08798 A47 2.20512 0.00000 -0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 -0.00000 0.00000 -0.00000 2.11603 A49 2.09263 0.00000 -0.00000 0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 0.00000 2.07452 A51 2.10883 0.00000 -0.00000 0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 -0.00000 0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 0.00000 2.07662 A54 2.09111 0.00000 -0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 -0.00000 0.00000 2.10110 A56 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 -0.00000 0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 -0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 -0.00000 0.00000 2.10045 A63 2.10818 0.00000 -0.00000 0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 -0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 -0.00000 0.00000 2.09364 A66 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 -0.00000 0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 -0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 -0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 -0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11786 0.00000 0.00000 0.00000 0.00001 3.11787 D3 0.00706 -0.00000 -0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 -0.00000 -0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 -0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 -0.00000 -0.00000 -0.00000 0.00364 D9 3.10721 -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 0.000011 0.000004 NO Predicted change in Energy=-1.730786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972958 6.685673 2 9 0 -2.018490 10.802733 2.800188 3 9 0 2.366568 9.395207 -0.054850 4 8 0 1.083371 8.432577 4.455564 5 7 0 1.115340 11.190443 5.099054 6 7 0 2.097016 10.918144 5.982111 7 7 0 2.730076 12.575617 4.579134 8 7 0 -0.484684 7.382128 6.489049 9 7 0 3.758522 4.215886 11.982159 10 6 0 3.039221 11.773518 5.629305 11 6 0 1.511172 12.175270 4.271197 12 6 0 -0.112703 10.433348 5.106642 13 6 0 -0.057035 9.194296 4.172750 14 6 0 -1.349044 8.335060 4.371640 15 6 0 -1.352188 7.108874 3.451825 16 6 0 -1.469128 7.889814 5.802131 17 6 0 -2.181899 7.279895 8.045553 18 6 0 -0.861543 7.036549 7.767930 19 6 0 2.977809 4.698306 11.269391 20 6 0 0.125556 6.445503 8.681324 21 6 0 -0.111914 6.374155 10.061043 22 6 0 0.817370 5.800553 10.912225 23 6 0 2.015288 5.290125 10.393830 24 6 0 2.267880 5.364762 9.018333 25 6 0 1.329341 5.937681 8.175094 26 6 0 0.056483 9.651384 2.723853 27 6 0 1.173925 9.306742 1.963449 28 6 0 1.281476 9.742296 0.651783 29 6 0 0.308406 10.522349 0.047120 30 6 0 -0.810996 10.873873 0.793770 31 6 0 -0.916158 10.437340 2.103753 32 1 0 3.982972 11.823838 6.155285 33 1 0 0.886173 12.564607 3.479429 34 1 0 0.931533 8.013625 5.323168 35 1 0 -2.212463 8.963238 4.133952 36 1 0 -2.731952 7.071847 8.951960 37 1 0 -1.024046 6.787047 10.479752 38 1 0 0.627617 5.751960 11.979088 39 1 0 3.196232 4.971230 8.618317 40 1 0 1.519973 5.990407 7.109046 41 1 0 1.954606 8.701573 2.407148 42 1 0 0.428272 10.844588 -0.981052 43 1 0 -1.604695 11.481730 0.373489 44 1 0 -0.937373 11.088963 4.820660 45 1 0 -0.265814 10.108334 6.137466 46 1 0 -0.463422 6.500625 3.634173 47 1 0 -2.239532 6.496792 3.633182 48 1 0 -1.354701 7.415224 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430697 3.905892 5.599211 2.832123 0.000000 6 N 5.895806 5.203397 6.231926 3.088020 1.348193 7 N 7.617033 5.371838 5.632136 4.460009 2.190068 8 N 2.554162 5.259353 7.416517 2.774401 4.358374 9 N 9.345096 12.691297 13.177727 9.032527 10.149285 10 C 7.181377 5.875947 6.198261 4.045355 2.079053 11 C 6.595181 4.062786 5.212978 3.771572 1.346074 12 C 4.082168 3.014663 5.819409 2.420244 1.442685 13 C 4.030383 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714189 3.809618 5.599395 2.948157 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320675 9.527833 4.987853 5.903051 18 C 2.541483 6.340437 8.785207 4.086974 5.318440 19 C 8.186118 11.573869 12.274890 7.997619 9.148207 20 C 3.980877 7.626936 9.489132 4.766857 6.027171 21 C 4.697981 8.715925 10.844395 6.089926 7.023113 22 C 6.071661 9.943292 11.644667 6.977591 7.933010 23 C 6.761599 10.213893 11.231652 6.782807 7.978616 24 C 6.292323 9.306440 9.928588 5.624358 7.115311 25 C 4.977394 7.985382 8.986785 4.485522 6.090922 26 C 5.255762 2.374225 3.622611 2.353468 3.021831 27 C 6.417354 3.623484 2.346008 2.642537 3.658385 28 C 7.585750 4.077983 1.340607 4.027823 4.680059 29 C 7.827126 3.615584 2.348804 4.939848 5.159411 30 C 6.910549 2.342822 3.606040 4.791376 4.727204 31 C 5.590326 1.354131 4.064713 3.680789 3.696752 32 H 7.958653 6.951034 6.861252 4.774660 3.120917 33 H 6.794849 3.464482 4.972705 4.250341 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190013 35 H 2.837853 2.280415 6.220947 3.353738 4.118996 36 H 2.449669 7.229996 10.607333 6.051930 6.827105 37 H 4.422243 8.722979 11.369987 6.590889 7.274530 38 H 6.770291 10.805758 12.693024 7.999802 8.783498 39 H 7.118047 9.749379 9.771578 5.811508 7.442710 40 H 4.918929 7.365152 7.976891 3.632600 5.589648 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861003 4.504017 2.591438 5.983623 6.128570 43 H 7.348253 2.553651 4.506439 5.760762 5.460257 44 H 4.157641 2.309339 6.128249 3.357542 2.073989 45 H 3.482613 3.832948 6.766296 2.730797 2.038834 46 H 4.209656 4.649936 5.476891 2.607622 5.160693 47 H 3.466757 4.391340 6.574081 3.932590 5.952672 48 H 4.608265 3.474722 4.879405 3.345553 5.255735 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407445 6.399592 0.000000 9 N 9.147756 11.213723 7.629165 0.000000 10 C 1.320563 1.357126 5.695732 9.899190 0.000000 11 C 2.202454 1.319406 5.645929 11.307578 2.083457 12 C 2.425764 3.598468 3.370365 10.045694 3.464658 13 C 3.299300 4.400735 2.971881 10.016482 4.284943 14 C 4.597964 5.887665 2.477623 10.048623 5.715031 15 C 5.727992 6.915272 3.170482 10.356415 6.766446 16 C 4.681940 6.409820 1.303353 8.889253 5.953002 17 C 5.983624 8.011755 2.305145 7.757166 7.300067 18 C 5.197019 7.331400 1.377311 6.860092 6.498350 19 C 8.210817 10.337937 6.484091 1.162016 9.048368 20 C 5.583630 7.822390 2.460840 5.391210 6.796471 21 C 6.493450 8.751363 3.730162 4.830019 7.663098 22 C 7.220336 9.469318 4.874548 3.508034 8.277812 23 C 7.151541 9.348797 5.086616 2.591456 8.110704 24 C 6.331500 8.480362 4.247782 3.510869 7.290585 25 C 5.495773 7.678228 2.867031 4.833140 6.592551 26 C 4.047802 4.375078 4.429343 11.356318 4.673524 27 C 4.427003 4.466426 5.190007 11.531327 4.796124 28 C 5.519069 5.054724 6.539372 12.847350 5.656081 29 C 6.211272 5.533493 7.210300 13.932693 6.339050 30 C 5.947888 5.455649 6.688419 13.798164 6.246273 31 C 4.934780 4.898445 5.362025 12.575454 5.464422 32 H 2.099310 2.149225 6.308735 9.585603 1.081598 33 H 3.231160 2.146963 6.147776 12.257567 3.143788 34 H 3.198248 4.959850 1.940035 8.170486 4.321211 35 H 5.080251 6.138091 3.321386 10.944604 6.141167 36 H 6.850761 8.902069 3.348495 7.711347 8.151820 37 H 6.858263 9.078451 4.070718 5.633920 8.056170 38 H 8.050610 10.283090 5.833969 3.487420 9.077155 39 H 6.597246 8.623167 4.888289 3.493157 7.431687 40 H 5.087785 7.157499 2.517923 5.648651 6.159718 41 H 4.208780 4.508557 4.934874 10.726432 4.582087 42 H 7.160709 6.261823 8.283992 14.935699 7.167760 43 H 6.743659 6.137938 7.447230 14.707747 7.019594 44 H 3.253561 3.964676 4.090118 10.980787 4.115315 45 H 2.502577 4.182253 2.757483 9.223701 3.735548 46 H 5.619888 6.927980 2.987945 9.629835 6.637203 47 H 6.623554 7.908473 3.466884 10.530176 7.726161 48 H 6.082410 6.931894 4.177896 11.320046 6.979334 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520033 1.502987 2.479412 17 C 7.200640 4.781530 4.814413 3.912116 4.671189 18 C 6.653072 4.379665 4.269476 3.668593 4.344506 19 C 10.345566 8.967801 8.932330 8.917769 9.256028 20 C 7.362023 5.360787 5.283601 4.931354 5.474619 21 C 8.355217 6.404931 6.529027 6.143691 6.764603 22 C 9.231556 7.485495 7.596223 7.341412 7.878849 23 C 9.227458 7.676943 7.631442 7.540367 7.927117 24 C 8.336121 6.830745 6.599260 6.595192 6.865335 25 C 7.360774 5.630801 5.342877 5.233301 5.556218 26 C 3.298544 2.513518 1.523521 2.534446 2.996440 27 C 3.697011 3.578312 2.531584 3.620624 3.664305 28 C 4.367182 4.718798 3.806458 4.768363 4.659542 29 C 4.692719 5.077796 4.349494 5.121801 5.099157 30 C 4.379337 4.391188 3.847979 4.419979 4.640405 31 C 3.689193 3.108520 2.562031 3.122545 3.617473 32 H 3.127793 4.450581 5.212158 6.616899 7.616004 33 H 1.081251 2.861440 3.567819 4.866344 5.897122 34 H 4.331503 2.644310 1.922164 2.491939 3.088022 35 H 4.919495 2.741594 2.168124 1.093890 2.155003 36 H 8.121487 5.739915 5.873739 4.948482 5.670680 37 H 8.602699 6.557162 6.819695 6.309596 7.042940 38 H 10.072297 8.348293 8.559050 8.273624 8.858615 39 H 8.581089 7.288049 6.941261 7.071715 7.207655 40 H 6.804851 5.139551 4.623170 4.606740 4.782839 41 H 3.967099 3.815767 2.721548 3.861044 3.816140 42 H 5.525351 6.125503 5.433292 6.173159 6.064322 43 H 5.038031 5.072266 4.697019 5.094321 5.353670 44 H 2.734473 1.091648 2.187360 2.820474 4.229290 45 H 3.303462 1.091639 2.176962 2.726908 4.170088 46 H 6.042054 4.213963 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861901 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300162 6.765641 27 C 4.871232 7.236134 6.556593 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756628 29 C 6.573434 8.982764 8.551637 12.922250 9.550057 30 C 5.866978 8.208800 7.960309 12.737005 9.094014 31 C 4.524784 6.846645 6.606911 11.493843 7.764302 32 H 6.732508 7.888356 6.999149 8.828230 7.084280 33 H 5.726786 7.628284 7.211462 11.266638 8.067322 34 H 2.451104 4.200380 3.185382 7.108878 3.792864 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826420 2.740228 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280206 9.778161 6.913795 42 H 7.638220 10.049856 9.628576 13.940957 10.620975 43 H 6.510791 8.766364 8.659658 13.628458 9.868003 44 H 3.388304 5.143712 5.011408 9.887127 6.131579 45 H 2.546026 3.913086 3.528338 8.131798 4.476686 46 H 2.764296 4.797989 4.187322 8.566620 5.081699 47 H 2.690422 4.481694 4.391621 9.421618 5.574945 48 H 3.434131 5.704590 5.400962 10.235592 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037595 9.080599 9.038033 7.930061 6.717722 27 C 8.707725 9.617748 9.376163 8.155202 7.068186 28 C 10.090594 11.001337 10.736284 9.493943 8.430753 29 C 10.847250 11.857694 11.719387 10.531994 9.387516 30 C 10.325624 11.435615 11.459811 10.366929 9.134056 31 C 8.970772 10.104163 10.188846 9.147708 7.883552 32 H 7.856340 8.302378 8.032836 7.270368 6.765222 33 H 9.090408 10.050056 10.099601 9.188380 8.133992 34 H 5.120947 6.012344 5.856926 4.738833 3.549827 35 H 6.800445 8.070158 8.399506 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262535 9.057900 8.684973 7.412166 6.426450 42 H 11.924950 12.924540 12.757689 11.549907 10.427113 43 H 11.052802 12.215037 12.322641 11.275968 10.010499 44 H 7.097352 8.255517 8.567669 7.788490 6.551788 45 H 5.418693 6.521395 6.821671 6.100858 4.908237 46 H 6.437718 7.422976 7.300841 6.143238 4.914354 47 H 6.771941 7.925520 8.078731 7.113234 5.803312 48 H 7.827888 8.929392 8.929064 7.816120 6.534960 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649035 5.638972 6.474522 7.246101 7.254681 33 H 3.121883 3.604814 4.014634 4.035514 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048545 4.095296 36 H 7.295114 8.312034 9.598533 10.022271 9.203343 37 H 8.338221 9.149172 10.518455 11.160991 10.515026 38 H 10.059377 10.641802 12.027392 12.854196 12.386078 39 H 8.155156 8.195954 9.481300 10.612252 10.588797 40 H 5.896989 6.131476 7.471935 8.478042 8.316512 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974613 4.910839 4.965854 4.034610 45 H 3.459108 4.487518 5.711463 6.131350 5.425713 46 H 3.320582 3.653288 4.737906 5.443982 5.226279 47 H 4.006246 4.726046 5.640880 5.962964 5.409418 48 H 2.663621 3.188242 3.928234 4.239074 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506824 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951911 4.910486 0.000000 35 H 2.824021 7.117038 4.795811 3.492952 0.000000 36 H 7.843570 8.688671 8.556274 5.241774 5.201964 37 H 9.137486 8.315078 9.275433 5.649703 6.813026 38 H 11.038944 9.057748 10.896018 7.036246 8.940051 39 H 9.446146 7.324188 9.455365 5.024245 8.080820 40 H 7.124810 6.403510 7.536308 2.762070 5.623165 41 H 3.368415 5.283117 4.149019 3.165932 4.518272 42 H 3.389596 8.032566 4.802502 6.928984 6.056090 43 H 2.135099 8.047871 4.126004 6.554353 4.566538 44 H 2.794038 5.150831 2.702175 3.633597 2.572183 45 H 4.099029 4.582079 3.798093 2.546473 3.019065 46 H 4.247927 7.379907 6.214276 2.662287 3.061599 47 H 4.429265 8.570763 6.827302 3.900319 2.516915 48 H 3.068385 7.874464 5.718096 3.756733 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309156 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815027 10.103620 7.350899 5.444922 42 H 11.085365 12.244301 13.926228 11.589039 9.497609 43 H 9.711227 11.158573 13.134055 11.550442 9.235038 44 H 6.035343 7.109101 9.065091 8.302744 6.104960 45 H 4.819073 5.519177 7.341714 6.673097 4.592420 46 H 5.809594 6.874467 8.449170 6.369758 4.033476 47 H 5.372389 6.959682 8.856041 7.531696 5.145089 48 H 6.701135 8.108011 9.919669 8.081818 5.695777 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965280 4.514080 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492366 6.400425 6.061846 4.762901 4.395576 47 H 4.894386 6.878347 5.989843 4.918715 4.817700 48 H 3.550524 5.137170 4.551636 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214070424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000009 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 39. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000001034 -0.000000770 2 9 -0.000000043 -0.000000208 -0.000000152 3 9 0.000000957 0.000001374 0.000000559 4 8 0.000000220 0.000000319 0.000000187 5 7 -0.000000636 0.000000196 0.000000670 6 7 -0.000000746 0.000000375 0.000000648 7 7 -0.000000765 0.000000804 0.000001241 8 7 0.000000072 -0.000000364 -0.000000381 9 7 -0.000000280 -0.000000077 0.000000048 10 6 -0.000000931 0.000000721 0.000001009 11 6 -0.000000724 0.000000434 0.000000802 12 6 -0.000000421 -0.000000027 0.000000229 13 6 0.000000107 0.000000100 0.000000022 14 6 0.000000254 -0.000000266 -0.000000399 15 6 0.000000829 -0.000000120 -0.000000569 16 6 0.000000177 -0.000000533 -0.000000454 17 6 -0.000000283 -0.000001082 -0.000000726 18 6 -0.000000105 -0.000000627 -0.000000535 19 6 -0.000000161 -0.000000241 0.000000035 20 6 -0.000000156 -0.000000563 -0.000000310 21 6 -0.000000420 -0.000000788 -0.000000403 22 6 -0.000000475 -0.000000709 -0.000000312 23 6 -0.000000224 -0.000000300 -0.000000127 24 6 0.000000098 -0.000000029 -0.000000102 25 6 0.000000112 -0.000000192 -0.000000232 26 6 0.000000297 0.000000351 0.000000117 27 6 0.000000535 0.000000760 0.000000303 28 6 0.000000702 0.000000981 0.000000416 29 6 0.000000624 0.000000829 0.000000291 30 6 0.000000374 0.000000417 0.000000109 31 6 0.000000229 0.000000170 0.000000033 32 1 -0.000001043 0.000000856 0.000001272 33 1 -0.000000671 0.000000466 0.000000687 34 1 0.000000181 0.000000185 0.000000014 35 1 0.000000140 -0.000000496 -0.000000490 36 1 -0.000000350 -0.000001361 -0.000000882 37 1 -0.000000603 -0.000001127 -0.000000563 38 1 -0.000000661 -0.000000924 -0.000000354 39 1 0.000000278 0.000000267 0.000000063 40 1 0.000000311 0.000000074 -0.000000139 41 1 0.000000605 0.000000894 0.000000366 42 1 0.000000761 0.000001011 0.000000369 43 1 0.000000299 0.000000272 0.000000040 44 1 -0.000000565 -0.000000251 0.000000115 45 1 -0.000000559 -0.000000231 0.000000120 46 1 0.000000922 0.000000063 -0.000000474 47 1 0.000000922 -0.000000391 -0.000000862 48 1 0.000000950 0.000000023 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001374 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000018 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 30 DE= -6.68D-11 DEPred=-1.73D-11 R= 3.86D+00 Trust test= 3.86D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00224 0.00248 0.00308 0.00341 0.00768 Eigenvalues --- 0.00939 0.01004 0.01315 0.01509 0.01627 Eigenvalues --- 0.01803 0.01879 0.02039 0.02071 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02184 0.02191 Eigenvalues --- 0.02201 0.02212 0.02218 0.02224 0.02237 Eigenvalues --- 0.02243 0.02259 0.02266 0.02271 0.02387 Eigenvalues --- 0.02409 0.02489 0.02729 0.03150 0.04476 Eigenvalues --- 0.04701 0.04851 0.05205 0.05401 0.05561 Eigenvalues --- 0.05629 0.05957 0.06486 0.06870 0.07257 Eigenvalues --- 0.07474 0.08340 0.08823 0.09627 0.12717 Eigenvalues --- 0.14914 0.15566 0.15766 0.15900 0.15924 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16008 Eigenvalues --- 0.16010 0.16082 0.16135 0.16626 0.18684 Eigenvalues --- 0.19114 0.19781 0.20800 0.21610 0.21975 Eigenvalues --- 0.22203 0.22895 0.23011 0.23433 0.23702 Eigenvalues --- 0.23891 0.24360 0.24660 0.24924 0.24976 Eigenvalues --- 0.24995 0.25108 0.25231 0.25834 0.26751 Eigenvalues --- 0.27869 0.29182 0.30145 0.30436 0.31124 Eigenvalues --- 0.33009 0.33323 0.33771 0.34442 0.34508 Eigenvalues --- 0.34603 0.34689 0.34794 0.35167 0.35330 Eigenvalues --- 0.35419 0.35447 0.35463 0.35489 0.35507 Eigenvalues --- 0.35744 0.35892 0.35958 0.36111 0.36204 Eigenvalues --- 0.39115 0.39458 0.40931 0.41740 0.42424 Eigenvalues --- 0.43182 0.44476 0.45415 0.45556 0.46583 Eigenvalues --- 0.46884 0.47020 0.47386 0.47643 0.47911 Eigenvalues --- 0.48127 0.48678 0.49643 0.50781 0.52421 Eigenvalues --- 0.53620 0.54363 0.54818 0.56190 0.59420 Eigenvalues --- 0.63245 0.65134 1.26519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.75937741D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23721233D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 0.00000 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D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.654908D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972959 6.685673 2 9 0 -2.018489 10.802733 2.800189 3 9 0 2.366570 9.395208 -0.054848 4 8 0 1.083373 8.432578 4.455565 5 7 0 1.115338 11.190445 5.099052 6 7 0 2.097019 10.918147 5.982104 7 7 0 2.730068 12.575626 4.579129 8 7 0 -0.484684 7.382127 6.489049 9 7 0 3.758519 4.215880 11.982159 10 6 0 3.039220 11.773525 5.629295 11 6 0 1.511163 12.175276 4.271196 12 6 0 -0.112703 10.433348 5.106643 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349042 8.335059 4.371640 15 6 0 -1.352183 7.108872 3.451826 16 6 0 -1.469128 7.889814 5.802132 17 6 0 -2.181899 7.279896 8.045553 18 6 0 -0.861543 7.036548 7.767931 19 6 0 2.977807 4.698301 11.269391 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111911 6.374160 10.061044 22 6 0 0.817372 5.800557 10.912227 23 6 0 2.015286 5.290121 10.393831 24 6 0 2.267875 5.364751 9.018332 25 6 0 1.329337 5.937671 8.175093 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173927 9.306743 1.963451 28 6 0 1.281477 9.742297 0.651785 29 6 0 0.308408 10.522350 0.047121 30 6 0 -0.810995 10.873873 0.793771 31 6 0 -0.916156 10.437340 2.103754 32 1 0 3.982973 11.823846 6.155271 33 1 0 0.886160 12.564614 3.479432 34 1 0 0.931535 8.013624 5.323169 35 1 0 -2.212462 8.963236 4.133951 36 1 0 -2.731952 7.071847 8.951960 37 1 0 -1.024040 6.787059 10.479754 38 1 0 0.627621 5.751970 11.979090 39 1 0 3.196224 4.971213 8.618316 40 1 0 1.519966 5.990392 7.109045 41 1 0 1.954608 8.701575 2.407150 42 1 0 0.428274 10.844588 -0.981051 43 1 0 -1.604694 11.481730 0.373490 44 1 0 -0.937375 11.088960 4.820664 45 1 0 -0.265810 10.108333 6.137468 46 1 0 -0.463418 6.500624 3.634177 47 1 0 -2.239528 6.496791 3.633181 48 1 0 -1.354694 7.415221 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430697 3.905889 5.599209 2.832125 0.000000 6 N 5.895810 5.203394 6.231917 3.088018 1.348193 7 N 7.617033 5.371832 5.632135 4.460014 2.190068 8 N 2.554162 5.259353 7.416517 2.774402 4.358377 9 N 9.345096 12.691298 13.177727 9.032528 10.149292 10 C 7.181380 5.875942 6.198252 4.045356 2.079052 11 C 6.595179 4.062780 5.212980 3.771577 1.346074 12 C 4.082166 3.014664 5.819409 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875669 2.435815 3.841293 15 C 3.714190 3.809620 5.599395 2.948156 5.045915 16 C 1.736539 4.218834 7.161215 2.936510 4.250642 17 C 1.714008 6.320675 9.527833 4.987854 5.903053 18 C 2.541483 6.340436 8.785207 4.086974 5.318443 19 C 8.186118 11.573869 12.274890 7.997620 9.148214 20 C 3.980877 7.626936 9.489132 4.766857 6.027176 21 C 4.697982 8.715923 10.844393 6.089924 7.023113 22 C 6.071661 9.943291 11.644666 6.977590 7.933012 23 C 6.761599 10.213894 11.231653 6.782808 7.978622 24 C 6.292323 9.306442 9.928591 5.624362 7.115322 25 C 4.977393 7.985384 8.986787 4.485526 6.090933 26 C 5.255762 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027823 4.680056 29 C 7.827125 3.615584 2.348804 4.939848 5.159408 30 C 6.910548 2.342822 3.606040 4.791376 4.727200 31 C 5.590325 1.354131 4.064713 3.680789 3.696749 32 H 7.958658 6.951029 6.861241 4.774661 3.120917 33 H 6.794844 3.464474 4.972714 4.250348 2.136359 34 H 4.125041 4.779874 5.735082 0.975353 3.190017 35 H 2.837853 2.280416 6.220946 3.353738 4.118997 36 H 2.449669 7.229995 10.607333 6.051930 6.827107 37 H 4.422244 8.722975 11.369983 6.590885 7.274524 38 H 6.770292 10.805755 12.693021 7.999799 8.783496 39 H 7.118047 9.749383 9.771583 5.811513 7.442725 40 H 4.918928 7.365157 7.976896 3.632608 5.589664 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861003 4.504017 2.591438 5.983623 6.128566 43 H 7.348252 2.553650 4.506439 5.760762 5.460253 44 H 4.157636 2.309340 6.128251 3.357542 2.073989 45 H 3.482614 3.832950 6.766295 2.730796 2.038834 46 H 4.209657 4.649938 5.476893 2.607621 5.160694 47 H 3.466760 4.391341 6.574080 3.932589 5.952672 48 H 4.608267 3.474725 4.879403 3.345550 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407451 6.399598 0.000000 9 N 9.147767 11.213738 7.629165 0.000000 10 C 1.320563 1.357126 5.695739 9.899205 0.000000 11 C 2.202454 1.319406 5.645933 11.307588 2.083457 12 C 2.425764 3.598468 3.370366 10.045695 3.464658 13 C 3.299298 4.400736 2.971881 10.016483 4.284942 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727991 6.915272 3.170481 10.356412 6.766445 16 C 4.681943 6.409822 1.303353 8.889253 5.953006 17 C 5.983630 8.011758 2.305145 7.757166 7.300074 18 C 5.197026 7.331406 1.377311 6.860092 6.498358 19 C 8.210827 10.337951 6.484091 1.162016 9.048384 20 C 5.583639 7.822399 2.460840 5.391210 6.796481 21 C 6.493454 8.751367 3.730162 4.830020 7.663104 22 C 7.220342 9.469324 4.874548 3.508034 8.277820 23 C 7.151552 9.348810 5.086615 2.591456 8.110719 24 C 6.331515 8.480381 4.247783 3.510869 7.290605 25 C 5.495788 7.678246 2.867032 4.833140 6.592569 26 C 4.047797 4.375076 4.429343 11.356319 4.673519 27 C 4.426996 4.466425 5.190007 11.531328 4.796118 28 C 5.519061 5.054722 6.539372 12.847350 5.656073 29 C 6.211264 5.533487 7.210300 13.932694 6.339041 30 C 5.947882 5.455642 6.688419 13.798165 6.246265 31 C 4.934774 4.898439 5.362025 12.575455 5.464415 32 H 2.099310 2.149225 6.308743 9.585622 1.081598 33 H 3.231160 2.146963 6.147778 12.257576 3.143788 34 H 3.198250 4.959857 1.940036 8.170487 4.321215 35 H 5.080253 6.138090 3.321386 10.944605 6.141167 36 H 6.850769 8.902073 3.348495 7.711347 8.151828 37 H 6.858262 9.078448 4.070717 5.633920 8.056170 38 H 8.050613 10.283092 5.833968 3.487421 9.077159 39 H 6.597264 8.623192 4.888289 3.493157 7.431712 40 H 5.087805 7.157523 2.517924 5.648651 6.159741 41 H 4.208773 4.508560 4.934874 10.726432 4.582083 42 H 7.160701 6.261817 8.283992 14.935700 7.167750 43 H 6.743653 6.137930 7.447230 14.707748 7.019585 44 H 3.253562 3.964676 4.090116 10.980787 4.115315 45 H 2.502578 4.182253 2.757483 9.223701 3.735549 46 H 5.619885 6.927983 2.987942 9.629830 6.637202 47 H 6.623554 7.908473 3.466883 10.530173 7.726161 48 H 6.082406 6.931892 4.177894 11.320042 6.979330 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200641 4.781529 4.814413 3.912116 4.671189 18 C 6.653076 4.379665 4.269476 3.668593 4.344504 19 C 10.345576 8.967803 8.932331 8.917769 9.256025 20 C 7.362029 5.360787 5.283602 4.931353 5.474617 21 C 8.355217 6.404927 6.529025 6.143690 6.764602 22 C 9.231559 7.485492 7.596221 7.341411 7.878847 23 C 9.227467 7.676944 7.631443 7.540366 7.927114 24 C 8.336136 6.830749 6.599263 6.595192 6.865331 25 C 7.360787 5.630806 5.342881 5.233301 5.556214 26 C 3.298544 2.513518 1.523521 2.534446 2.996440 27 C 3.697013 3.578312 2.531584 3.620624 3.664305 28 C 4.367183 4.718798 3.806458 4.768362 4.659542 29 C 4.692717 5.077796 4.349494 5.121801 5.099157 30 C 4.379333 4.391189 3.847979 4.419979 4.640406 31 C 3.689188 3.108520 2.562031 3.122545 3.617474 32 H 3.127792 4.450581 5.212157 6.616900 7.616002 33 H 1.081251 2.861440 3.567822 4.866344 5.897123 34 H 4.331508 2.644311 1.922164 2.491939 3.088020 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121488 5.739914 5.873739 4.948482 5.670680 37 H 8.602693 6.557155 6.819690 6.309594 7.042940 38 H 10.072296 8.348288 8.559047 8.273623 8.858614 39 H 8.581108 7.288057 6.941266 7.071716 7.207650 40 H 6.804870 5.139560 4.623175 4.606740 4.782833 41 H 3.967104 3.815767 2.721548 3.861044 3.816139 42 H 5.525349 6.125503 5.433292 6.173159 6.064322 43 H 5.038025 5.072266 4.697019 5.094321 5.353672 44 H 2.734472 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170090 46 H 6.042057 4.213963 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171984 1.093121 48 H 5.861900 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719912 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241377 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125651 8.527966 7.909055 11.876574 8.756628 29 C 6.573433 8.982764 8.551637 12.922251 9.550057 30 C 5.866977 8.208799 7.960309 12.737006 9.094014 31 C 4.524784 6.846644 6.606911 11.493843 7.764302 32 H 6.732512 7.888364 6.999159 8.828249 7.084293 33 H 5.726786 7.628282 7.211463 11.266647 8.067326 34 H 2.451104 4.200381 3.185383 7.108879 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740230 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030343 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280206 9.778162 6.913795 42 H 7.638219 10.049856 9.628576 13.940958 10.620975 43 H 6.510791 8.766363 8.659658 13.628459 9.868003 44 H 3.388301 5.143707 5.011405 9.887126 6.131577 45 H 2.546027 3.913086 3.528338 8.131798 4.476686 46 H 2.764295 4.797987 4.187319 8.566615 5.081696 47 H 2.690423 4.481696 4.391621 9.421616 5.574944 48 H 3.434131 5.704590 5.400961 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037593 9.080598 9.038034 7.930064 6.717725 27 C 8.707723 9.617747 9.376163 8.155205 7.068189 28 C 10.090592 11.001335 10.736285 9.493946 8.430756 29 C 10.847248 11.857693 11.719387 10.531997 9.387518 30 C 10.325622 11.435613 11.459812 10.366931 9.134058 31 C 8.970770 10.104161 10.188846 9.147711 7.883554 32 H 7.856349 8.302389 8.032854 7.270391 6.765244 33 H 9.090406 10.050056 10.099608 9.188393 8.134003 34 H 5.120945 6.012343 5.856927 4.738836 3.549831 35 H 6.800445 8.070158 8.399507 7.541862 6.166783 36 H 2.929411 4.249297 5.271603 5.283640 4.287650 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057899 8.684973 7.412169 6.426453 42 H 11.924948 12.924538 12.757689 11.549909 10.427115 43 H 11.052799 12.215036 12.322642 11.275971 10.010502 44 H 7.097346 8.255512 8.567668 7.788493 6.551791 45 H 5.418688 6.521391 6.821671 6.100861 4.908241 46 H 6.437715 7.422973 7.300836 6.143232 4.914347 47 H 6.771943 7.925521 8.078729 7.113230 5.803307 48 H 7.827887 8.929390 8.929061 7.816115 6.534955 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638963 6.474511 7.246090 7.254672 33 H 3.121886 3.604821 4.014641 4.035517 3.598849 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048544 4.095295 36 H 7.295114 8.312034 9.598533 10.022271 9.203343 37 H 8.338217 9.149168 10.518452 11.160987 10.515022 38 H 10.059375 10.641799 12.027389 12.854194 12.386075 39 H 8.155161 8.195959 9.481304 10.612256 10.588801 40 H 5.896994 6.131481 7.471939 8.478047 8.316516 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320584 3.653290 4.737908 5.443984 5.226282 47 H 4.006246 4.726045 5.640879 5.962963 5.409418 48 H 2.663620 3.188240 3.928232 4.239074 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506817 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951915 4.910492 0.000000 35 H 2.824021 7.117039 4.795808 3.492952 0.000000 36 H 7.843570 8.688681 8.556272 5.241775 5.201964 37 H 9.137482 8.315080 9.275425 5.649699 6.813024 38 H 11.038941 9.057755 10.896015 7.036244 8.940051 39 H 9.446150 7.324216 9.455383 5.024249 8.080821 40 H 7.124814 6.403536 7.536325 2.762078 5.623166 41 H 3.368415 5.283111 4.149029 3.165931 4.518271 42 H 3.389596 8.032554 4.802505 6.928984 6.056089 43 H 2.135099 8.047861 4.125999 6.554353 4.566537 44 H 2.794040 5.150831 2.702172 3.633597 2.572183 45 H 4.099030 4.582080 3.798092 2.546473 3.019069 46 H 4.247929 7.379906 6.214281 2.662285 3.061599 47 H 4.429266 8.570763 6.827302 3.900318 2.516914 48 H 3.068386 7.874459 5.718097 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309160 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298194 4.957104 4.301407 0.000000 40 H 4.758643 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815024 10.103618 7.350904 5.444928 42 H 11.085365 12.244297 13.926225 11.589044 9.497614 43 H 9.711227 11.158569 13.134053 11.550446 9.235042 44 H 6.035339 7.109091 9.065084 8.302749 6.104966 45 H 4.819074 5.519169 7.341708 6.673103 4.592428 46 H 5.809592 6.874465 8.449167 6.369751 4.033467 47 H 5.372390 6.959685 8.856043 7.531690 5.145081 48 H 6.701135 8.108010 9.919668 8.081813 5.695771 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514082 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492367 6.400427 6.061849 4.762900 4.395576 47 H 4.894384 6.878347 5.989843 4.918713 4.817702 48 H 3.550521 5.137169 4.551638 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213167484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3476 3348. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 3518 3440. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 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 -0.000000105 -0.000001050 -0.000000779 2 9 -0.000000049 -0.000000204 -0.000000129 3 9 0.000000931 0.000001389 0.000000578 4 8 0.000000204 0.000000339 0.000000214 5 7 -0.000000573 0.000000165 0.000000572 6 7 -0.000000734 0.000000476 0.000000769 7 7 -0.000000866 0.000000676 0.000001121 8 7 0.000000094 -0.000000362 -0.000000349 9 7 -0.000000261 -0.000000095 0.000000068 10 6 -0.000000909 0.000000663 0.000001100 11 6 -0.000000745 0.000000641 0.000000799 12 6 -0.000000419 -0.000000066 0.000000195 13 6 0.000000131 0.000000018 0.000000025 14 6 0.000000296 -0.000000252 -0.000000385 15 6 0.000000813 -0.000000148 -0.000000579 16 6 0.000000090 -0.000000576 -0.000000476 17 6 -0.000000250 -0.000001062 -0.000000709 18 6 -0.000000121 -0.000000651 -0.000000557 19 6 -0.000000362 -0.000000108 -0.000000149 20 6 -0.000000146 -0.000000544 -0.000000335 21 6 -0.000000382 -0.000000859 -0.000000325 22 6 -0.000000342 -0.000000748 -0.000000368 23 6 -0.000000176 -0.000000328 -0.000000097 24 6 0.000000075 -0.000000058 0.000000074 25 6 0.000000173 -0.000000179 -0.000000199 26 6 0.000000262 0.000000362 0.000000103 27 6 0.000000542 0.000000757 0.000000293 28 6 0.000000742 0.000000962 0.000000383 29 6 0.000000616 0.000000834 0.000000297 30 6 0.000000366 0.000000418 0.000000109 31 6 0.000000239 0.000000157 0.000000024 32 1 -0.000001017 0.000000854 0.000001287 33 1 -0.000000652 0.000000449 0.000000726 34 1 0.000000166 0.000000225 -0.000000014 35 1 0.000000166 -0.000000460 -0.000000481 36 1 -0.000000366 -0.000001340 -0.000000867 37 1 -0.000000627 -0.000001126 -0.000000569 38 1 -0.000000670 -0.000000918 -0.000000405 39 1 0.000000234 0.000000291 0.000000058 40 1 0.000000310 0.000000066 -0.000000146 41 1 0.000000597 0.000000903 0.000000370 42 1 0.000000764 0.000001015 0.000000371 43 1 0.000000306 0.000000270 0.000000038 44 1 -0.000000551 -0.000000219 0.000000105 45 1 -0.000000568 -0.000000276 0.000000111 46 1 0.000000910 0.000000075 -0.000000481 47 1 0.000000920 -0.000000400 -0.000000859 48 1 0.000000943 0.000000022 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000560 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 0.000000024 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 31 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00225 0.00265 0.00307 0.00342 0.00769 Eigenvalues --- 0.00937 0.00996 0.01318 0.01505 0.01625 Eigenvalues --- 0.01803 0.01879 0.02040 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02184 0.02191 Eigenvalues --- 0.02200 0.02212 0.02218 0.02225 0.02237 Eigenvalues --- 0.02243 0.02259 0.02266 0.02270 0.02389 Eigenvalues --- 0.02418 0.02489 0.02738 0.03157 0.04453 Eigenvalues --- 0.04698 0.04819 0.05206 0.05391 0.05562 Eigenvalues --- 0.05629 0.05945 0.06480 0.06870 0.07262 Eigenvalues --- 0.07444 0.08335 0.08835 0.09623 0.12728 Eigenvalues --- 0.14886 0.15525 0.15787 0.15879 0.15924 Eigenvalues --- 0.15997 0.15999 0.16001 0.16006 0.16007 Eigenvalues --- 0.16010 0.16085 0.16129 0.16629 0.18640 Eigenvalues --- 0.19140 0.19753 0.20821 0.21621 0.21985 Eigenvalues --- 0.22191 0.22937 0.22997 0.23438 0.23706 Eigenvalues --- 0.23891 0.24307 0.24662 0.24911 0.24977 Eigenvalues --- 0.24985 0.25111 0.25216 0.25832 0.26738 Eigenvalues --- 0.27871 0.29189 0.30104 0.30384 0.31039 Eigenvalues --- 0.32978 0.33418 0.33769 0.34443 0.34509 Eigenvalues --- 0.34603 0.34691 0.34795 0.35185 0.35330 Eigenvalues --- 0.35419 0.35455 0.35465 0.35489 0.35507 Eigenvalues --- 0.35736 0.35889 0.35959 0.36135 0.36226 Eigenvalues --- 0.39114 0.39516 0.40790 0.41729 0.42435 Eigenvalues --- 0.43198 0.44437 0.45423 0.45584 0.46603 Eigenvalues --- 0.46862 0.47019 0.47379 0.47625 0.47853 Eigenvalues --- 0.48124 0.48686 0.49612 0.50707 0.52406 Eigenvalues --- 0.53542 0.54368 0.54766 0.56188 0.59428 Eigenvalues --- 0.63240 0.65112 1.26536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.40813715D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24733106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 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1.86141 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 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0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.339798D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961780 7.972958 6.685673 2 9 0 -2.018490 10.802734 2.800188 3 9 0 2.366566 9.395204 -0.054851 4 8 0 1.083371 8.432578 4.455565 5 7 0 1.115341 11.190443 5.099054 6 7 0 2.097015 10.918145 5.982113 7 7 0 2.730080 12.575614 4.579135 8 7 0 -0.484684 7.382130 6.489049 9 7 0 3.758523 4.215887 11.982158 10 6 0 3.039222 11.773516 5.629307 11 6 0 1.511176 12.175269 4.271196 12 6 0 -0.112703 10.433350 5.106641 13 6 0 -0.057036 9.194297 4.172750 14 6 0 -1.349044 8.335061 4.371641 15 6 0 -1.352188 7.108875 3.451826 16 6 0 -1.469129 7.889815 5.802132 17 6 0 -2.181900 7.279894 8.045552 18 6 0 -0.861543 7.036549 7.767930 19 6 0 2.977810 4.698307 11.269390 20 6 0 0.125555 6.445503 8.681324 21 6 0 -0.111915 6.374151 10.061042 22 6 0 0.817369 5.800549 10.912225 23 6 0 2.015288 5.290126 10.393830 24 6 0 2.267882 5.364767 9.018333 25 6 0 1.329343 5.937685 8.175094 26 6 0 0.056482 9.651384 2.723853 27 6 0 1.173924 9.306741 1.963449 28 6 0 1.281474 9.742294 0.651782 29 6 0 0.308405 10.522348 0.047119 30 6 0 -0.810997 10.873872 0.793769 31 6 0 -0.916158 10.437340 2.103752 32 1 0 3.982972 11.823836 6.155289 33 1 0 0.886179 12.564605 3.479426 34 1 0 0.931533 8.013626 5.323169 35 1 0 -2.212463 8.963239 4.133953 36 1 0 -2.731953 7.071844 8.951959 37 1 0 -1.024049 6.787039 10.479751 38 1 0 0.627614 5.751953 11.979087 39 1 0 3.196236 4.971238 8.618318 40 1 0 1.519976 5.990414 7.109047 41 1 0 1.954605 8.701573 2.407148 42 1 0 0.428270 10.844585 -0.981053 43 1 0 -1.604697 11.481729 0.373488 44 1 0 -0.937372 11.088965 4.820658 45 1 0 -0.265815 10.108337 6.137465 46 1 0 -0.463423 6.500625 3.634175 47 1 0 -2.239533 6.496794 3.633183 48 1 0 -1.354700 7.415224 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898410 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641970 4.240218 4.787179 0.000000 5 N 5.430699 3.905893 5.599212 2.832122 0.000000 6 N 5.895806 5.203398 6.231930 3.088019 1.348193 7 N 7.617035 5.371841 5.632138 4.460007 2.190068 8 N 2.554162 5.259353 7.416517 2.774401 4.358373 9 N 9.345096 12.691297 13.177726 9.032526 10.149284 10 C 7.181377 5.875949 6.198265 4.045354 2.079053 11 C 6.595184 4.062789 5.212978 3.771570 1.346074 12 C 4.082170 3.014663 5.819409 2.420244 1.442685 13 C 4.030384 2.884146 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875669 2.435816 3.841293 15 C 3.714188 3.809618 5.599394 2.948157 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320677 9.527833 4.987854 5.903054 18 C 2.541483 6.340437 8.785206 4.086974 5.318440 19 C 8.186118 11.573868 12.274889 7.997618 9.148206 20 C 3.980877 7.626936 9.489132 4.766857 6.027171 21 C 4.697981 8.715927 10.844396 6.089927 7.023116 22 C 6.071661 9.943294 11.644668 6.977592 7.933013 23 C 6.761599 10.213893 11.231651 6.782807 7.978615 24 C 6.292323 9.306439 9.928586 5.624357 7.115307 25 C 4.977394 7.985381 8.986783 4.485521 6.090918 26 C 5.255763 2.374225 3.622611 2.353468 3.021831 27 C 6.417354 3.623484 2.346008 2.642537 3.658385 28 C 7.585750 4.077983 1.340607 4.027824 4.680060 29 C 7.827126 3.615584 2.348804 4.939848 5.159413 30 C 6.910550 2.342822 3.606040 4.791377 4.727205 31 C 5.590326 1.354131 4.064713 3.680789 3.696753 32 H 7.958652 6.951036 6.861258 4.774660 3.120917 33 H 6.794854 3.464485 4.972702 4.250338 2.136359 34 H 4.125040 4.779873 5.735083 0.975353 3.190012 35 H 2.837853 2.280415 6.220947 3.353738 4.118997 36 H 2.449669 7.229997 10.607334 6.051930 6.827108 37 H 4.422243 8.722982 11.369989 6.590891 7.274535 38 H 6.770291 10.805760 12.693025 7.999803 8.783502 39 H 7.118047 9.749377 9.771575 5.811505 7.442705 40 H 4.918929 7.365150 7.976888 3.632597 5.589642 41 H 6.558010 4.511634 2.590806 2.242190 3.761010 42 H 8.861003 4.504018 2.591438 5.983624 6.128571 43 H 7.348254 2.553651 4.506439 5.760762 5.460258 44 H 4.157645 2.309338 6.128248 3.357542 2.073990 45 H 3.482614 3.832946 6.766296 2.730798 2.038834 46 H 4.209654 4.649936 5.476891 2.607623 5.160693 47 H 3.466756 4.391340 6.574079 3.932590 5.952671 48 H 4.608265 3.474723 4.879403 3.345552 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407443 6.399591 0.000000 9 N 9.147754 11.213718 7.629164 0.000000 10 C 1.320563 1.357126 5.695730 9.899185 0.000000 11 C 2.202454 1.319406 5.645928 11.307575 2.083457 12 C 2.425764 3.598468 3.370366 10.045695 3.464658 13 C 3.299300 4.400735 2.971881 10.016482 4.284943 14 C 4.597963 5.887665 2.477623 10.048623 5.715031 15 C 5.727992 6.915272 3.170482 10.356414 6.766445 16 C 4.681939 6.409820 1.303353 8.889253 5.953001 17 C 5.983624 8.011757 2.305145 7.757166 7.300068 18 C 5.197018 7.331400 1.377311 6.860092 6.498349 19 C 8.210815 10.337932 6.484091 1.162016 9.048364 20 C 5.583629 7.822389 2.460840 5.391210 6.796469 21 C 6.493452 8.751365 3.730163 4.830019 7.663099 22 C 7.220337 9.469318 4.874548 3.508034 8.277812 23 C 7.151540 9.348794 5.086615 2.591456 8.110701 24 C 6.331495 8.480355 4.247782 3.510868 7.290578 25 C 5.495768 7.678222 2.867031 4.833140 6.592544 26 C 4.047804 4.375080 4.429343 11.356318 4.673526 27 C 4.427006 4.466427 5.190007 11.531326 4.796127 28 C 5.519073 5.054727 6.539372 12.847349 5.656085 29 C 6.211275 5.533497 7.210300 13.932692 6.339054 30 C 5.947891 5.455653 6.688419 13.798164 6.246277 31 C 4.934782 4.898448 5.362025 12.575453 5.464424 32 H 2.099310 2.149225 6.308732 9.585597 1.081598 33 H 3.231160 2.146964 6.147776 12.257565 3.143788 34 H 3.198247 4.959848 1.940035 8.170486 4.321209 35 H 5.080251 6.138092 3.321386 10.944604 6.141167 36 H 6.850762 8.902072 3.348495 7.711347 8.151821 37 H 6.858267 9.078456 4.070719 5.633920 8.056174 38 H 8.050613 10.283093 5.833969 3.487420 9.077157 39 H 6.597239 8.623157 4.888288 3.493157 7.431677 40 H 5.087778 7.157490 2.517923 5.648650 6.159708 41 H 4.208783 4.508557 4.934874 10.726431 4.582089 42 H 7.160713 6.261828 8.283992 14.935698 7.167764 43 H 6.743661 6.137943 7.447230 14.707746 7.019597 44 H 3.253561 3.964677 4.090120 10.980789 4.115315 45 H 2.502576 4.182253 2.757484 9.223703 3.735547 46 H 5.619887 6.927980 2.987944 9.629833 6.637202 47 H 6.623554 7.908472 3.466884 10.530176 7.726161 48 H 6.082410 6.931893 4.177896 11.320044 6.979334 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965328 2.520033 1.502987 2.479412 17 C 7.200643 4.781533 4.814414 3.912116 4.671187 18 C 6.653073 4.379667 4.269477 3.668593 4.344505 19 C 10.345564 8.967802 8.932330 8.917769 9.256027 20 C 7.362023 5.360789 5.283602 4.931354 5.474618 21 C 8.355221 6.404935 6.529029 6.143692 6.764602 22 C 9.231558 7.485498 7.596224 7.341412 7.878848 23 C 9.227457 7.676944 7.631442 7.540367 7.927116 24 C 8.336117 6.830744 6.599259 6.595192 6.865335 25 C 7.360770 5.630800 5.342876 5.233300 5.556218 26 C 3.298545 2.513518 1.523521 2.534445 2.996439 27 C 3.697011 3.578312 2.531584 3.620624 3.664304 28 C 4.367183 4.718798 3.806458 4.768362 4.659541 29 C 4.692721 5.077796 4.349494 5.121801 5.099156 30 C 4.379340 4.391188 3.847979 4.419979 4.640404 31 C 3.689195 3.108520 2.562030 3.122544 3.617472 32 H 3.127793 4.450581 5.212159 6.616898 7.616003 33 H 1.081251 2.861440 3.567819 4.866345 5.897122 34 H 4.331501 2.644310 1.922164 2.491939 3.088022 35 H 4.919497 2.741594 2.168124 1.093890 2.155003 36 H 8.121491 5.739919 5.873741 4.948482 5.670678 37 H 8.602705 6.557168 6.819697 6.309597 7.042939 38 H 10.072301 8.348297 8.559052 8.273625 8.858613 39 H 8.581081 7.288047 6.941259 7.071715 7.207655 40 H 6.804844 5.139548 4.623167 4.606739 4.782839 41 H 3.967098 3.815767 2.721548 3.861044 3.816139 42 H 5.525353 6.125503 5.433292 6.173159 6.064321 43 H 5.038034 5.072265 4.697019 5.094320 5.353670 44 H 2.734474 1.091648 2.187361 2.820475 4.229290 45 H 3.303462 1.091639 2.176962 2.726908 4.170088 46 H 6.042054 4.213963 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861901 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229200 0.000000 21 C 4.719913 3.027772 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451532 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452636 2.423041 25 C 4.156105 3.761267 2.484606 3.718624 1.401161 26 C 3.860883 6.241378 5.755245 10.300162 6.765642 27 C 4.871232 7.236135 6.556593 10.540029 7.376694 28 C 6.125651 8.527966 7.909055 11.876572 8.756628 29 C 6.573433 8.982764 8.551637 12.922250 9.550057 30 C 5.866978 8.208800 7.960309 12.737005 9.094015 31 C 4.524784 6.846646 6.606911 11.493842 7.764302 32 H 6.732506 7.888355 6.999147 8.828224 7.084277 33 H 5.726788 7.628289 7.211464 11.266637 8.067323 34 H 2.451104 4.200381 3.185383 7.108878 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937840 37 H 4.826420 2.740228 2.728120 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407097 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774983 4.030345 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280206 9.778161 6.913795 42 H 7.638219 10.049857 9.628576 13.940956 10.620975 43 H 6.510791 8.766365 8.659658 13.628458 9.868003 44 H 3.388306 5.143716 5.011411 9.887129 6.131582 45 H 2.546026 3.913089 3.528341 8.131800 4.476689 46 H 2.764295 4.797986 4.187320 8.566618 5.081697 47 H 2.690422 4.481693 4.391620 9.421618 5.574944 48 H 3.434131 5.704589 5.400961 10.235590 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037597 9.080601 9.038033 7.930060 6.717720 27 C 8.707726 9.617749 9.376162 8.155201 7.068185 28 C 10.090595 11.001338 10.736284 9.493941 8.430752 29 C 10.847251 11.857695 11.719386 10.531993 9.387514 30 C 10.325626 11.435616 11.459811 10.366927 9.134055 31 C 8.970774 10.104164 10.188846 9.147707 7.883550 32 H 7.856340 8.302377 8.032831 7.270359 6.765215 33 H 9.090412 10.050059 10.099600 9.188377 8.133988 34 H 5.120948 6.012345 5.856926 4.738832 3.549826 35 H 6.800447 8.070159 8.399506 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262536 9.057901 8.684972 7.412164 6.426448 42 H 11.924951 12.924541 12.757689 11.549905 10.427111 43 H 11.052803 12.215039 12.322641 11.275967 10.010498 44 H 7.097358 8.255522 8.567671 7.788490 6.551788 45 H 5.418698 6.521399 6.821673 6.100859 4.908238 46 H 6.437715 7.422974 7.300839 6.143237 4.914352 47 H 6.771940 7.925519 8.078731 7.113235 5.803313 48 H 7.827887 8.929391 8.929063 7.816119 6.534958 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649037 5.638975 6.474527 7.246106 7.254686 33 H 3.121882 3.604811 4.014632 4.035514 3.598853 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048544 4.095296 36 H 7.295115 8.312035 9.598533 10.022271 9.203344 37 H 8.338224 9.149175 10.518458 11.160994 10.515029 38 H 10.059379 10.641804 12.027393 12.854198 12.386080 39 H 8.155154 8.195951 9.481297 10.612249 10.588794 40 H 5.896986 6.131473 7.471932 8.478039 8.316509 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729648 3.974612 4.910838 4.965852 4.034609 45 H 3.459108 4.487518 5.711463 6.131350 5.425712 46 H 3.320582 3.653289 4.737906 5.443982 5.226279 47 H 4.006245 4.726045 5.640879 5.962962 5.409417 48 H 2.663620 3.188240 3.928232 4.239072 3.853192 31 32 33 34 35 31 C 0.000000 32 H 6.506827 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951909 4.910484 0.000000 35 H 2.824021 7.117038 4.795813 3.492952 0.000000 36 H 7.843571 8.688671 8.556280 5.241775 5.201964 37 H 9.137489 8.315080 9.275440 5.649705 6.813027 38 H 11.038946 9.057748 10.896023 7.036247 8.940052 39 H 9.446143 7.324177 9.455358 5.024243 8.080819 40 H 7.124807 6.403500 7.536301 2.762067 5.623165 41 H 3.368415 5.283120 4.149016 3.165932 4.518272 42 H 3.389596 8.032572 4.802502 6.928984 6.056090 43 H 2.135099 8.047875 4.126007 6.554352 4.566537 44 H 2.794037 5.150831 2.702176 3.633598 2.572184 45 H 4.099028 4.582078 3.798094 2.546474 3.019064 46 H 4.247927 7.379906 6.214276 2.662287 3.061599 47 H 4.429264 8.570762 6.827302 3.900319 2.516914 48 H 3.068384 7.874464 5.718096 3.756733 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309155 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298197 4.957104 4.301407 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815030 10.103622 7.350896 5.444919 42 H 11.085365 12.244303 13.926230 11.589037 9.497606 43 H 9.711228 11.158576 13.134058 11.550440 9.235035 44 H 6.035349 7.109108 9.065097 8.302742 6.104958 45 H 4.819077 5.519183 7.341719 6.673096 4.592418 46 H 5.809591 6.874464 8.449167 6.369757 4.033475 47 H 5.372387 6.959680 8.856040 7.531698 5.145091 48 H 6.701134 8.108010 9.919668 8.081817 5.695776 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459619 5.965279 4.514078 0.000000 45 H 4.563388 7.190071 6.074721 1.773867 0.000000 46 H 3.492366 6.400425 6.061846 4.762902 4.395576 47 H 4.894384 6.878346 5.989842 4.918715 4.817700 48 H 3.550522 5.137168 4.551636 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213681122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000005 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2667 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3101 754. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000150 -0.000001072 -0.000000807 2 9 -0.000000014 -0.000000226 -0.000000186 3 9 0.000000991 0.000001367 0.000000540 4 8 0.000000292 0.000000349 0.000000041 5 7 -0.000000709 0.000000496 0.000000499 6 7 -0.000000723 0.000000212 0.000000749 7 7 -0.000000978 0.000000879 0.000001148 8 7 0.000000030 -0.000000390 -0.000000349 9 7 -0.000000225 -0.000000112 0.000000089 10 6 -0.000000834 0.000000728 0.000001034 11 6 -0.000000687 0.000000284 0.000000808 12 6 -0.000000442 -0.000000122 0.000000196 13 6 -0.000000004 0.000000259 0.000000006 14 6 0.000000299 -0.000000273 -0.000000391 15 6 0.000000794 -0.000000147 -0.000000561 16 6 0.000000119 -0.000000487 -0.000000512 17 6 -0.000000162 -0.000001032 -0.000000773 18 6 -0.000000066 -0.000000732 -0.000000334 19 6 -0.000000080 -0.000000294 0.000000133 20 6 -0.000000125 -0.000000549 -0.000000390 21 6 -0.000000472 -0.000000763 -0.000000614 22 6 -0.000000537 -0.000000662 -0.000000249 23 6 -0.000000238 -0.000000291 -0.000000172 24 6 0.000000044 -0.000000004 -0.000000279 25 6 0.000000008 -0.000000123 -0.000000148 26 6 0.000000322 0.000000322 0.000000133 27 6 0.000000546 0.000000756 0.000000297 28 6 0.000000598 0.000001042 0.000000417 29 6 0.000000662 0.000000802 0.000000299 30 6 0.000000400 0.000000397 0.000000122 31 6 0.000000172 0.000000232 0.000000025 32 1 -0.000001003 0.000000856 0.000001292 33 1 -0.000000604 0.000000433 0.000000795 34 1 0.000000164 0.000000109 0.000000153 35 1 0.000000172 -0.000000487 -0.000000465 36 1 -0.000000339 -0.000001348 -0.000000879 37 1 -0.000000598 -0.000001116 -0.000000541 38 1 -0.000000646 -0.000000919 -0.000000298 39 1 0.000000294 0.000000238 0.000000078 40 1 0.000000311 0.000000047 -0.000000119 41 1 0.000000622 0.000000885 0.000000374 42 1 0.000000759 0.000001005 0.000000394 43 1 0.000000307 0.000000262 0.000000048 44 1 -0.000000510 -0.000000264 0.000000129 45 1 -0.000000567 -0.000000234 0.000000143 46 1 0.000000932 0.000000060 -0.000000486 47 1 0.000000923 -0.000000397 -0.000000862 48 1 0.000000951 0.000000024 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001367 RMS 0.000000561 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 0.000000041 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 32 DE= 1.82D-12 DEPred=-1.34D-12 R=-1.36D+00 Trust test=-1.36D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00259 0.00308 0.00346 0.00770 Eigenvalues --- 0.00939 0.00987 0.01341 0.01498 0.01627 Eigenvalues --- 0.01803 0.01880 0.02041 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02184 0.02191 Eigenvalues --- 0.02199 0.02212 0.02218 0.02226 0.02237 Eigenvalues --- 0.02243 0.02259 0.02267 0.02270 0.02386 Eigenvalues --- 0.02413 0.02490 0.02734 0.03158 0.04496 Eigenvalues --- 0.04702 0.04887 0.05208 0.05388 0.05560 Eigenvalues --- 0.05628 0.05932 0.06476 0.06872 0.07223 Eigenvalues --- 0.07421 0.08336 0.08845 0.09628 0.12726 Eigenvalues --- 0.14868 0.15491 0.15805 0.15889 0.15926 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16010 0.16087 0.16130 0.16652 0.18639 Eigenvalues --- 0.19138 0.19728 0.20855 0.21691 0.21978 Eigenvalues --- 0.22194 0.22943 0.22981 0.23445 0.23712 Eigenvalues --- 0.23892 0.24366 0.24654 0.24905 0.24976 Eigenvalues --- 0.25005 0.25117 0.25233 0.25836 0.26789 Eigenvalues --- 0.27850 0.29194 0.30081 0.30402 0.31025 Eigenvalues --- 0.33035 0.33407 0.33815 0.34443 0.34511 Eigenvalues --- 0.34605 0.34694 0.34794 0.35158 0.35331 Eigenvalues --- 0.35420 0.35447 0.35465 0.35489 0.35507 Eigenvalues --- 0.35745 0.35876 0.35961 0.36130 0.36241 Eigenvalues --- 0.39130 0.39526 0.41025 0.41790 0.42412 Eigenvalues --- 0.43159 0.44517 0.45420 0.45544 0.46598 Eigenvalues --- 0.46904 0.47030 0.47373 0.47608 0.47862 Eigenvalues --- 0.48123 0.48662 0.49613 0.50671 0.52438 Eigenvalues --- 0.53592 0.54370 0.54833 0.56132 0.59379 Eigenvalues --- 0.63182 0.65064 1.26521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.32336561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37103056D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10432 -0.00000 0.00000 -0.00000 -0.00000 -3.10432 D13 0.04525 0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58357 0.00000 0.00000 0.00001 0.00001 -1.58356 D15 2.55360 0.00000 0.00000 0.00001 0.00001 2.55362 D16 0.51160 0.00000 0.00000 0.00001 0.00001 0.51161 D17 1.51154 0.00000 0.00000 0.00001 0.00001 1.51155 D18 -0.63448 0.00000 0.00000 0.00001 0.00001 -0.63446 D19 -2.67648 0.00000 0.00000 0.00002 0.00002 -2.67647 D20 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 0.00000 0.00000 0.00415 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01294 0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D30 0.90107 0.00000 0.00000 0.00001 0.00001 0.90108 D31 3.01984 0.00000 0.00000 0.00001 0.00001 3.01985 D32 -1.15020 0.00000 0.00000 0.00001 0.00001 -1.15019 D33 3.03378 0.00000 0.00000 0.00001 0.00001 3.03379 D34 -1.13064 -0.00000 0.00000 0.00001 0.00001 -1.13063 D35 0.98250 0.00000 0.00000 0.00001 0.00001 0.98251 D36 -1.16053 0.00000 0.00000 0.00001 0.00001 -1.16052 D37 0.95824 0.00000 0.00000 0.00001 0.00001 0.95825 D38 3.07138 0.00000 0.00000 0.00001 0.00001 3.07139 D39 -1.04338 0.00000 0.00000 0.00000 0.00000 -1.04338 D40 1.08498 0.00000 0.00000 0.00000 0.00000 1.08499 D41 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13419 D42 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D43 -1.02970 0.00000 0.00000 0.00000 0.00000 -1.02970 D44 1.03430 0.00000 0.00000 0.00000 0.00000 1.03431 D45 1.01971 -0.00000 0.00000 0.00000 0.00000 1.01971 D46 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D47 -1.07110 -0.00000 0.00000 0.00000 0.00000 -1.07110 D48 -0.01880 -0.00000 0.00000 -0.00000 -0.00000 -0.01880 D49 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D50 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06341 D51 -1.05967 0.00000 0.00000 -0.00000 -0.00000 -1.05967 D52 -2.11628 -0.00000 0.00000 -0.00000 -0.00000 -2.11628 D53 1.04382 -0.00000 0.00000 -0.00000 -0.00000 1.04382 D54 1.00294 -0.00000 0.00000 0.00000 0.00000 1.00294 D55 3.09919 -0.00000 0.00000 0.00000 0.00000 3.09920 D56 -1.09085 -0.00000 0.00000 0.00000 0.00000 -1.09085 D57 -1.13508 0.00000 0.00000 0.00000 0.00000 -1.13508 D58 0.96117 0.00000 0.00000 0.00000 0.00000 0.96117 D59 3.05431 0.00000 0.00000 0.00000 0.00000 3.05432 D60 3.08216 -0.00000 0.00000 0.00000 0.00000 3.08216 D61 -1.10478 0.00000 0.00000 0.00000 0.00000 -1.10478 D62 0.98836 0.00000 0.00000 0.00000 0.00000 0.98837 D63 2.35944 -0.00000 0.00000 -0.00001 -0.00001 2.35942 D64 -0.80837 -0.00000 0.00000 -0.00001 -0.00001 -0.80838 D65 -1.77614 -0.00000 0.00000 -0.00001 -0.00001 -1.77615 D66 1.33924 -0.00000 0.00000 -0.00001 -0.00001 1.33923 D67 0.29866 -0.00000 0.00000 -0.00001 -0.00001 0.29864 D68 -2.86916 -0.00000 0.00000 -0.00001 -0.00001 -2.86917 D69 -0.01265 0.00000 0.00000 0.00000 0.00000 -0.01265 D70 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D71 3.10251 -0.00000 0.00000 -0.00000 -0.00000 3.10251 D72 -0.02254 -0.00000 0.00000 -0.00000 -0.00000 -0.02255 D73 2.87329 -0.00000 0.00000 -0.00003 -0.00003 2.87326 D74 -0.27076 -0.00000 0.00000 -0.00003 -0.00003 -0.27079 D75 -0.28569 -0.00000 0.00000 -0.00003 -0.00003 -0.28572 D76 2.85345 -0.00000 0.00000 -0.00003 -0.00003 2.85342 D77 3.12776 0.00000 0.00000 -0.00000 -0.00000 3.12776 D78 -0.03376 -0.00000 0.00000 -0.00000 -0.00000 -0.03377 D79 -0.01140 0.00000 0.00000 -0.00000 -0.00000 -0.01140 D80 3.11026 -0.00000 0.00000 -0.00000 -0.00000 3.11026 D81 -3.13085 0.00000 0.00000 0.00000 0.00000 -3.13085 D82 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D83 0.00834 0.00000 0.00000 0.00000 0.00000 0.00834 D84 -3.14063 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-0.00000 0.01295 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000026 0.000004 NO Predicted change in Energy=-9.842688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972966 6.685674 2 9 0 -2.018489 10.802727 2.800188 3 9 0 2.366578 9.395219 -0.054844 4 8 0 1.083377 8.432578 4.455566 5 7 0 1.115332 11.190450 5.099050 6 7 0 2.097021 10.918152 5.982093 7 7 0 2.730047 12.575648 4.579128 8 7 0 -0.484682 7.382121 6.489047 9 7 0 3.758511 4.215864 11.982160 10 6 0 3.039212 11.773539 5.629285 11 6 0 1.511144 12.175291 4.271200 12 6 0 -0.112705 10.433345 5.106645 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349038 8.335054 4.371638 15 6 0 -1.352174 7.108866 3.451825 16 6 0 -1.469125 7.889810 5.802130 17 6 0 -2.181894 7.279904 8.045555 18 6 0 -0.861541 7.036548 7.767931 19 6 0 2.977800 4.698288 11.269392 20 6 0 0.125556 6.445499 8.681325 21 6 0 -0.111899 6.374185 10.061047 22 6 0 0.817382 5.800579 10.912230 23 6 0 2.015281 5.290112 10.393831 24 6 0 2.267859 5.364715 9.018329 25 6 0 1.329323 5.937639 8.175090 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173932 9.306747 1.963453 28 6 0 1.281483 9.742304 0.651787 29 6 0 0.308412 10.522354 0.047124 30 6 0 -0.810993 10.873872 0.793772 31 6 0 -0.916155 10.437338 2.103754 32 1 0 3.982969 11.823864 6.155255 33 1 0 0.886132 12.564630 3.479444 34 1 0 0.931539 8.013622 5.323169 35 1 0 -2.212459 8.963228 4.133947 36 1 0 -2.731946 7.071860 8.951964 37 1 0 -1.024016 6.787108 10.479759 38 1 0 0.627641 5.752012 11.979097 39 1 0 3.196197 4.971153 8.618310 40 1 0 1.519943 5.990340 7.109039 41 1 0 1.954614 8.701581 2.407152 42 1 0 0.428278 10.844594 -0.981048 43 1 0 -1.604694 11.481728 0.373491 44 1 0 -0.937381 11.088953 4.820667 45 1 0 -0.265808 10.108329 6.137470 46 1 0 -0.463408 6.500619 3.634180 47 1 0 -2.239518 6.496783 3.633178 48 1 0 -1.354680 7.415214 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898401 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430687 3.905884 5.599205 2.832129 0.000000 6 N 5.895807 5.203390 6.231901 3.088015 1.348193 7 N 7.617023 5.371823 5.632134 4.460025 2.190068 8 N 2.554162 5.259353 7.416519 2.774403 4.358384 9 N 9.345095 12.691300 13.177733 9.032532 10.149307 10 C 7.181375 5.875935 6.198240 4.045360 2.079052 11 C 6.595165 4.062772 5.212986 3.771588 1.346074 12 C 4.082155 3.014664 5.819408 2.420244 1.442685 13 C 4.030378 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841294 15 C 3.714197 3.809622 5.599398 2.948154 5.045915 16 C 1.736539 4.218832 7.161216 2.936510 4.250642 17 C 1.714008 6.320669 9.527834 4.987852 5.903047 18 C 2.541483 6.340434 8.785208 4.086975 5.318444 19 C 8.186117 11.573871 12.274896 7.997624 9.148227 20 C 3.980877 7.626935 9.489135 4.766859 6.027181 21 C 4.697982 8.715914 10.844388 6.089917 7.023099 22 C 6.071661 9.943283 11.644663 6.977585 7.933004 23 C 6.761598 10.213894 11.231657 6.782811 7.978634 24 C 6.292321 9.306451 9.928603 5.624374 7.115353 25 C 4.977392 7.985393 8.986800 4.485540 6.090963 26 C 5.255758 2.374225 3.622611 2.353468 3.021825 27 C 6.417352 3.623484 2.346008 2.642537 3.658380 28 C 7.585748 4.077983 1.340607 4.027823 4.680052 29 C 7.827122 3.615584 2.348804 4.939848 5.159403 30 C 6.910544 2.342822 3.606040 4.791376 4.727195 31 C 5.590320 1.354131 4.064713 3.680789 3.696744 32 H 7.958656 6.951022 6.861222 4.774662 3.120917 33 H 6.794826 3.464465 4.972733 4.250362 2.136359 34 H 4.125040 4.779875 5.735082 0.975353 3.190022 35 H 2.837852 2.280415 6.220946 3.353738 4.118997 36 H 2.449670 7.229989 10.607334 6.051928 6.827099 37 H 4.422244 8.722957 11.369970 6.590870 7.274493 38 H 6.770292 10.805743 12.693013 7.999790 8.783478 39 H 7.118045 9.749398 9.771603 5.811533 7.442771 40 H 4.918925 7.365172 7.976917 3.632634 5.589714 41 H 6.558010 4.511634 2.590806 2.242190 3.761007 42 H 8.861000 4.504017 2.591438 5.983623 6.128561 43 H 7.348247 2.553650 4.506439 5.760762 5.460247 44 H 4.157618 2.309341 6.128253 3.357542 2.073989 45 H 3.482604 3.832953 6.766293 2.730795 2.038835 46 H 4.209662 4.649941 5.476900 2.607620 5.160696 47 H 3.466771 4.391341 6.574082 3.932588 5.952672 48 H 4.608273 3.474729 4.879403 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407461 6.399609 0.000000 9 N 9.147787 11.213768 7.629165 0.000000 10 C 1.320563 1.357126 5.695751 9.899235 0.000000 11 C 2.202454 1.319406 5.645941 11.307609 2.083457 12 C 2.425765 3.598468 3.370367 10.045700 3.464658 13 C 3.299295 4.400739 2.971882 10.016486 4.284942 14 C 4.597965 5.887668 2.477622 10.048622 5.715033 15 C 5.727989 6.915276 3.170477 10.356407 6.766445 16 C 4.681948 6.409825 1.303353 8.889253 5.953010 17 C 5.983631 8.011753 2.305145 7.757165 7.300074 18 C 5.197032 7.331411 1.377311 6.860092 6.498366 19 C 8.210847 10.337979 6.484091 1.162016 9.048412 20 C 5.583650 7.822411 2.460840 5.391210 6.796496 21 C 6.493445 8.751356 3.730159 4.830020 7.663096 22 C 7.220338 9.469321 4.874546 3.508034 8.277820 23 C 7.151569 9.348833 5.086615 2.591456 8.110743 24 C 6.331553 8.480428 4.247784 3.510868 7.290653 25 C 5.495826 7.678289 2.867034 4.833140 6.592615 26 C 4.047788 4.375075 4.429344 11.356322 4.673512 27 C 4.426984 4.466426 5.190009 11.531332 4.796109 28 C 5.519047 5.054719 6.539373 12.847355 5.656061 29 C 6.211251 5.533480 7.210301 13.932698 6.339027 30 C 5.947872 5.455633 6.688420 13.798168 6.246253 31 C 4.934767 4.898432 5.362025 12.575458 5.464406 32 H 2.099310 2.149225 6.308756 9.585659 1.081598 33 H 3.231160 2.146963 6.147784 12.257595 3.143788 34 H 3.198253 4.959869 1.940038 8.170490 4.321223 35 H 5.080254 6.138088 3.321387 10.944605 6.141168 36 H 6.850768 8.902064 3.348495 7.711344 8.151825 37 H 6.858235 9.078415 4.070713 5.633921 8.056141 38 H 8.050598 10.283076 5.833966 3.487421 9.077145 39 H 6.597319 8.623261 4.888292 3.493156 7.431781 40 H 5.087863 7.157589 2.517929 5.648651 6.159809 41 H 4.208760 4.508566 4.934877 10.726438 4.582076 42 H 7.160688 6.261809 8.283993 14.935704 7.167735 43 H 6.743644 6.137917 7.447230 14.707751 7.019573 44 H 3.253564 3.964673 4.090114 10.980789 4.115315 45 H 2.502581 4.182253 2.757485 9.223702 3.735550 46 H 5.619884 6.927991 2.987937 9.629822 6.637205 47 H 6.623554 7.908476 3.466880 10.530168 7.726163 48 H 6.082400 6.931893 4.177891 11.320036 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200632 4.781520 4.814409 3.912116 4.671193 18 C 6.653077 4.379661 4.269475 3.668593 4.344504 19 C 10.345595 8.967806 8.932333 8.917768 9.256020 20 C 7.362036 5.360786 5.283602 4.931353 5.474615 21 C 8.355204 6.404911 6.529017 6.143688 6.764603 22 C 9.231551 7.485480 7.596215 7.341409 7.878847 23 C 9.227483 7.676947 7.631445 7.540366 7.927109 24 C 8.336173 6.830766 6.599273 6.595194 6.865323 25 C 7.360823 5.630823 5.342892 5.233303 5.556206 26 C 3.298546 2.513518 1.523521 2.534446 2.996442 27 C 3.697019 3.578311 2.531584 3.620625 3.664307 28 C 4.367187 4.718798 3.806458 4.768363 4.659544 29 C 4.692716 5.077796 4.349494 5.121801 5.099161 30 C 4.379328 4.391189 3.847979 4.419979 4.640409 31 C 3.689184 3.108520 2.562031 3.122545 3.617476 32 H 3.127792 4.450581 5.212156 6.616902 7.616002 33 H 1.081251 2.861439 3.567828 4.866345 5.897130 34 H 4.331520 2.644312 1.922165 2.491939 3.088018 35 H 4.919492 2.741597 2.168124 1.093890 2.155003 36 H 8.121476 5.739903 5.873735 4.948482 5.670685 37 H 8.602659 6.557125 6.819673 6.309589 7.042944 38 H 10.072276 8.348268 8.559037 8.273620 8.858616 39 H 8.581164 7.288084 6.941283 7.071719 7.207639 40 H 6.804926 5.139593 4.623197 4.606744 4.782820 41 H 3.967115 3.815766 2.721548 3.861045 3.816141 42 H 5.525347 6.125503 5.433292 6.173159 6.064325 43 H 5.038017 5.072266 4.697019 5.094320 5.353674 44 H 2.734468 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726913 4.170090 46 H 6.042065 4.213963 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027774 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799761 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300166 6.765642 27 C 4.871232 7.236134 6.556593 10.540035 7.376696 28 C 6.125652 8.527965 7.909056 11.876578 8.756630 29 C 6.573433 8.982762 8.551637 12.922255 9.550058 30 C 5.866977 8.208796 7.960308 12.737009 9.094014 31 C 4.524783 6.846640 6.606909 11.493846 7.764301 32 H 6.732518 7.888368 6.999170 8.828283 7.084312 33 H 5.726784 7.628269 7.211461 11.266663 8.067330 34 H 2.451105 4.200380 3.185384 7.108882 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937838 37 H 4.826415 2.740233 2.728118 4.582709 2.161614 38 H 6.864512 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778167 6.913798 42 H 7.638219 10.049855 9.628576 13.940962 10.620976 43 H 6.510789 8.766359 8.659656 13.628461 9.868002 44 H 3.388294 5.143692 5.011397 9.887127 6.131572 45 H 2.546026 3.913076 3.528333 8.131799 4.476683 46 H 2.764295 4.797990 4.187317 8.566608 5.081692 47 H 2.690424 4.481704 4.391623 9.421611 5.574943 48 H 3.434131 5.704595 5.400960 10.235583 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037585 9.080592 9.038036 7.930075 6.717736 27 C 8.707716 9.617742 9.376167 8.155217 7.068202 28 C 10.090585 11.001331 10.736288 9.493958 8.430768 29 C 10.847241 11.857688 11.719390 10.532008 9.387529 30 C 10.325614 11.435607 11.459814 10.366941 9.134068 31 C 8.970761 10.104155 10.188848 9.147720 7.883564 32 H 7.856345 8.302392 8.032884 7.270446 6.765294 33 H 9.090390 10.050047 10.099621 9.188427 8.134035 34 H 5.120939 6.012338 5.856930 4.738847 3.549844 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271601 5.283635 4.287645 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262527 9.057895 8.684978 7.412182 6.426466 42 H 11.924941 12.924533 12.757693 11.549920 10.427126 43 H 11.052791 12.215029 12.322643 11.275980 10.010511 44 H 7.097326 8.255497 8.567667 7.788506 6.551804 45 H 5.418670 6.521377 6.821671 6.100876 4.908257 46 H 6.437715 7.422971 7.300830 6.143220 4.914336 47 H 6.771950 7.925525 8.078725 7.113218 5.803295 48 H 7.827887 8.929389 8.929056 7.816107 6.534948 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649021 5.638951 6.474495 7.246073 7.254658 33 H 3.121895 3.604838 4.014657 4.035526 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295111 8.312033 9.598532 10.022269 9.203339 37 H 8.338201 9.149154 10.518438 11.160972 10.515006 38 H 10.059364 10.641790 12.027380 12.854184 12.386065 39 H 8.155179 8.195978 9.481324 10.612275 10.588818 40 H 5.897014 6.131504 7.471960 8.478066 8.316534 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910843 4.965859 4.034615 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320588 3.653296 4.737914 5.443990 5.226287 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188240 3.928234 4.239077 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506807 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951922 4.910505 0.000000 35 H 2.824020 7.117039 4.795804 3.492953 0.000000 36 H 7.843566 8.688683 8.556255 5.241774 5.201964 37 H 9.137465 8.315055 9.275389 5.649686 6.813019 38 H 11.038930 9.057744 10.895994 7.036236 8.940047 39 H 9.446166 7.324295 9.455435 5.024267 8.080825 40 H 7.124832 6.403608 7.536376 2.762105 5.623171 41 H 3.368415 5.283100 4.149049 3.165931 4.518271 42 H 3.389596 8.032535 4.802514 6.928984 6.056088 43 H 2.135099 8.047847 4.125995 6.554353 4.566536 44 H 2.794042 5.150831 2.702166 3.633597 2.572181 45 H 4.099031 4.582083 3.798089 2.546472 3.019074 46 H 4.247934 7.379907 6.214293 2.662281 3.061599 47 H 4.429266 8.570765 6.827305 3.900317 2.516913 48 H 3.068389 7.874454 5.718105 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309170 0.000000 38 H 4.710876 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758636 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815011 10.103610 7.350925 5.444952 42 H 11.085363 12.244282 13.926216 11.589062 9.497632 43 H 9.711222 11.158552 13.134041 11.550462 9.235058 44 H 6.035322 7.109057 9.065062 8.302773 6.104993 45 H 4.819062 5.519136 7.341686 6.673127 4.592459 46 H 5.809596 6.874468 8.449168 6.369736 4.033449 47 H 5.372400 6.959699 8.856051 7.531673 5.145060 48 H 6.701141 8.108013 9.919668 8.081802 5.695760 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965286 4.514084 0.000000 45 H 4.563384 7.190072 6.074726 1.773866 0.000000 46 H 3.492372 6.400434 6.061854 4.762900 4.395575 47 H 4.894386 6.878348 5.989844 4.918711 4.817704 48 H 3.550520 5.137172 4.551642 4.417715 4.731352 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211439969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 855 39. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000134 -0.000001051 -0.000000770 2 9 -0.000000043 -0.000000205 -0.000000129 3 9 0.000000912 0.000001387 0.000000582 4 8 0.000000226 0.000000376 0.000000181 5 7 -0.000000506 -0.000000012 0.000000791 6 7 -0.000000866 0.000000674 0.000000570 7 7 -0.000000587 0.000000762 0.000001092 8 7 0.000000045 -0.000000335 -0.000000369 9 7 -0.000000335 -0.000000050 0.000000004 10 6 -0.000000940 0.000000543 0.000001230 11 6 -0.000000949 0.000000512 0.000000835 12 6 -0.000000350 0.000000023 0.000000171 13 6 0.000000134 0.000000011 0.000000006 14 6 0.000000269 -0.000000293 -0.000000411 15 6 0.000000805 -0.000000127 -0.000000573 16 6 0.000000173 -0.000000585 -0.000000381 17 6 -0.000000259 -0.000001085 -0.000000694 18 6 -0.000000057 -0.000000609 -0.000000647 19 6 -0.000000164 -0.000000221 0.000000026 20 6 -0.000000155 -0.000000552 -0.000000383 21 6 -0.000000370 -0.000000874 -0.000000311 22 6 -0.000000438 -0.000000730 -0.000000351 23 6 -0.000000233 -0.000000295 -0.000000160 24 6 0.000000106 -0.000000041 0.000000037 25 6 0.000000111 -0.000000132 -0.000000225 26 6 0.000000281 0.000000322 0.000000101 27 6 0.000000508 0.000000763 0.000000332 28 6 0.000000785 0.000000945 0.000000380 29 6 0.000000635 0.000000819 0.000000285 30 6 0.000000336 0.000000436 0.000000124 31 6 0.000000240 0.000000149 0.000000062 32 1 -0.000001004 0.000000877 0.000001270 33 1 -0.000000691 0.000000503 0.000000643 34 1 0.000000159 0.000000199 0.000000019 35 1 0.000000156 -0.000000446 -0.000000486 36 1 -0.000000405 -0.000001340 -0.000000869 37 1 -0.000000632 -0.000001154 -0.000000559 38 1 -0.000000665 -0.000000942 -0.000000397 39 1 0.000000263 0.000000301 0.000000065 40 1 0.000000336 0.000000076 -0.000000131 41 1 0.000000582 0.000000905 0.000000368 42 1 0.000000764 0.000001020 0.000000353 43 1 0.000000296 0.000000280 0.000000026 44 1 -0.000000572 -0.000000217 0.000000119 45 1 -0.000000544 -0.000000287 0.000000045 46 1 0.000000915 0.000000084 -0.000000479 47 1 0.000000921 -0.000000406 -0.000000859 48 1 0.000000940 0.000000026 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 RMS 0.000000563 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 0.000000050 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 33 DE= 4.59D-11 DEPred=-9.84D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00284 0.00307 0.00345 0.00766 Eigenvalues --- 0.00923 0.01005 0.01281 0.01521 0.01625 Eigenvalues --- 0.01803 0.01879 0.02040 0.02071 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02183 0.02190 Eigenvalues --- 0.02201 0.02212 0.02218 0.02224 0.02237 Eigenvalues --- 0.02243 0.02259 0.02266 0.02271 0.02392 Eigenvalues --- 0.02413 0.02489 0.02760 0.03145 0.04372 Eigenvalues --- 0.04689 0.04831 0.05207 0.05414 0.05564 Eigenvalues --- 0.05625 0.05971 0.06482 0.06892 0.07328 Eigenvalues --- 0.07527 0.08335 0.08856 0.09606 0.12733 Eigenvalues --- 0.14890 0.15571 0.15765 0.15878 0.15925 Eigenvalues --- 0.15997 0.15999 0.16001 0.16006 0.16008 Eigenvalues --- 0.16010 0.16089 0.16133 0.16630 0.18653 Eigenvalues --- 0.19134 0.19686 0.20794 0.21467 0.21991 Eigenvalues --- 0.22209 0.22930 0.23022 0.23416 0.23707 Eigenvalues --- 0.23888 0.24272 0.24674 0.24917 0.24972 Eigenvalues --- 0.25007 0.25114 0.25213 0.25837 0.26681 Eigenvalues --- 0.27863 0.29201 0.30172 0.30405 0.31075 Eigenvalues --- 0.33036 0.33418 0.33761 0.34449 0.34508 Eigenvalues --- 0.34586 0.34696 0.34796 0.35231 0.35330 Eigenvalues --- 0.35420 0.35449 0.35465 0.35489 0.35508 Eigenvalues --- 0.35747 0.35908 0.35963 0.36156 0.36252 Eigenvalues --- 0.39153 0.39543 0.41001 0.41796 0.42415 Eigenvalues --- 0.43144 0.44370 0.45026 0.45541 0.46596 Eigenvalues --- 0.46886 0.47025 0.47389 0.47635 0.47889 Eigenvalues --- 0.48126 0.48780 0.49588 0.50835 0.52274 Eigenvalues --- 0.53435 0.54259 0.54586 0.56249 0.59447 Eigenvalues --- 0.63261 0.65159 1.26534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.40462830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15795846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64610 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89757 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24719 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D2 3.11787 -0.00000 0.00000 -0.00001 -0.00001 3.11786 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 0.00000 0.00000 3.10721 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 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-0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.018663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961786 7.972943 6.685669 2 9 0 -2.018489 10.802743 2.800192 3 9 0 2.366549 9.395187 -0.054863 4 8 0 1.083368 8.432580 4.455563 5 7 0 1.115353 11.190437 5.099055 6 7 0 2.097012 10.918142 5.982130 7 7 0 2.730110 12.575591 4.579143 8 7 0 -0.484684 7.382140 6.489052 9 7 0 3.758531 4.215908 11.982162 10 6 0 3.039230 11.773503 5.629328 11 6 0 1.511206 12.175252 4.271192 12 6 0 -0.112698 10.433356 5.106638 13 6 0 -0.057036 9.194300 4.172749 14 6 0 -1.349047 8.335069 4.371643 15 6 0 -1.352199 7.108885 3.451826 16 6 0 -1.469131 7.889820 5.802133 17 6 0 -2.181905 7.279875 8.045546 18 6 0 -0.861545 7.036547 7.767929 19 6 0 2.977817 4.698324 11.269393 20 6 0 0.125555 6.445505 8.681323 21 6 0 -0.111930 6.374124 10.061038 22 6 0 0.817357 5.800527 10.912221 23 6 0 2.015293 5.290137 10.393831 24 6 0 2.267901 5.364807 9.018338 25 6 0 1.329359 5.937720 8.175099 26 6 0 0.056478 9.651384 2.723851 27 6 0 1.173915 9.306734 1.963442 28 6 0 1.281462 9.742284 0.651774 29 6 0 0.308393 10.522341 0.047114 30 6 0 -0.811004 10.873871 0.793768 31 6 0 -0.916161 10.437343 2.103752 32 1 0 3.982974 11.823820 6.155322 33 1 0 0.886223 12.564583 3.479408 34 1 0 0.931531 8.013630 5.323168 35 1 0 -2.212464 8.963252 4.133958 36 1 0 -2.731962 7.071816 8.951949 37 1 0 -1.024077 6.786986 10.479744 38 1 0 0.627590 5.751908 11.979080 39 1 0 3.196267 4.971304 8.618326 40 1 0 1.520003 5.990470 7.109055 41 1 0 1.954594 8.701563 2.407140 42 1 0 0.428256 10.844576 -0.981060 43 1 0 -1.604702 11.481732 0.373489 44 1 0 -0.937362 11.088977 4.820654 45 1 0 -0.265814 10.108343 6.137462 46 1 0 -0.463435 6.500632 3.634171 47 1 0 -2.239544 6.496806 3.633185 48 1 0 -1.354714 7.415235 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898419 0.000000 3 F 8.709115 5.418589 0.000000 4 O 4.641972 4.240217 4.787181 0.000000 5 N 5.430716 3.905898 5.599221 2.832116 0.000000 6 N 5.895812 5.203402 6.231960 3.088025 1.348192 7 N 7.617053 5.371856 5.632154 4.459996 2.190068 8 N 2.554161 5.259350 7.416515 2.774399 4.358364 9 N 9.345095 12.691293 13.177728 9.032525 10.149267 10 C 7.181386 5.875960 6.198299 4.045353 2.079052 11 C 6.595207 4.062803 5.212976 3.771555 1.346074 12 C 4.082189 3.014660 5.819412 2.420244 1.442685 13 C 4.030390 2.884146 4.877174 1.400258 2.493412 14 C 2.843726 3.001170 5.875666 2.435816 3.841292 15 C 3.714177 3.809614 5.599386 2.948160 5.045914 16 C 1.736538 4.218835 7.161213 2.936510 4.250641 17 C 1.714008 6.320684 9.527833 4.987857 5.903069 18 C 2.541483 6.340438 8.785206 4.086975 5.318442 19 C 8.186118 11.573865 12.274890 7.997617 9.148189 20 C 3.980877 7.626936 9.489132 4.766857 6.027166 21 C 4.697980 8.715934 10.844405 6.089937 7.023131 22 C 6.071659 9.943299 11.644677 6.977599 7.933022 23 C 6.761599 10.213891 11.231652 6.782806 7.978601 24 C 6.292324 9.306429 9.928578 5.624346 7.115274 25 C 4.977394 7.985371 8.986774 4.485508 6.090885 26 C 5.255767 2.374225 3.622611 2.353469 3.021836 27 C 6.417355 3.623484 2.346008 2.642539 3.658392 28 C 7.585750 4.077983 1.340606 4.027825 4.680069 29 C 7.827126 3.615584 2.348804 4.939849 5.159423 30 C 6.910553 2.342822 3.606040 4.791377 4.727215 31 C 5.590331 1.354131 4.064713 3.680789 3.696761 32 H 7.958656 6.951047 6.861304 4.774662 3.120917 33 H 6.794883 3.464501 4.972676 4.250317 2.136360 34 H 4.125043 4.779871 5.735084 0.975352 3.190003 35 H 2.837855 2.280414 6.220944 3.353737 4.118997 36 H 2.449668 7.230005 10.607333 6.051934 6.827128 37 H 4.422241 8.722997 11.370004 6.590908 7.274570 38 H 6.770289 10.805769 12.693039 7.999815 8.783522 39 H 7.118048 9.749361 9.771559 5.811486 7.442653 40 H 4.918931 7.365133 7.976869 3.632570 5.589588 41 H 6.558009 4.511634 2.590806 2.242192 3.761014 42 H 8.861003 4.504018 2.591438 5.983625 6.128582 43 H 7.348258 2.553651 4.506439 5.760762 5.460268 44 H 4.157673 2.309336 6.128247 3.357542 2.073991 45 H 3.482632 3.832940 6.766300 2.730798 2.038833 46 H 4.209643 4.649932 5.476881 2.607626 5.160691 47 H 3.466738 4.391336 6.574070 3.932592 5.952671 48 H 4.608255 3.474718 4.879395 3.345557 5.255735 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407429 6.399577 0.000000 9 N 9.147730 11.213681 7.629165 0.000000 10 C 1.320563 1.357126 5.695714 9.899148 0.000000 11 C 2.202454 1.319406 5.645919 11.307550 2.083457 12 C 2.425763 3.598469 3.370365 10.045691 3.464658 13 C 3.299306 4.400735 2.971879 10.016480 4.284948 14 C 4.597963 5.887665 2.477624 10.048624 5.715031 15 C 5.727996 6.915271 3.170488 10.356424 6.766449 16 C 4.681934 6.409819 1.303354 8.889254 5.952997 17 C 5.983628 8.011769 2.305145 7.757166 7.300072 18 C 5.197010 7.331395 1.377311 6.860092 6.498339 19 C 8.210791 10.337898 6.484091 1.162016 9.048328 20 C 5.583616 7.822375 2.460840 5.391210 6.796450 21 C 6.493459 8.751374 3.730165 4.830019 7.663103 22 C 7.220339 9.469318 4.874550 3.508033 8.277808 23 C 7.151518 9.348764 5.086616 2.591456 8.110669 24 C 6.331453 8.480301 4.247781 3.510869 7.290523 25 C 5.495726 7.678173 2.867029 4.833140 6.592493 26 C 4.047819 4.375089 4.429341 11.356317 4.673542 27 C 4.427030 4.466437 5.190005 11.531327 4.796151 28 C 5.519100 5.054744 6.539370 12.847350 5.656116 29 C 6.211299 5.533519 7.210298 13.932692 6.339085 30 C 5.947909 5.455676 6.688417 13.798162 6.246302 31 C 4.934795 4.898465 5.362023 12.575451 5.464443 32 H 2.099310 2.149225 6.308714 9.585550 1.081598 33 H 3.231160 2.146964 6.147769 12.257543 3.143788 34 H 3.198244 4.959833 1.940033 8.170485 4.321200 35 H 5.080248 6.138096 3.321386 10.944604 6.141168 36 H 6.850769 8.902090 3.348496 7.711349 8.151830 37 H 6.858293 9.078489 4.070722 5.633919 8.056200 38 H 8.050626 10.283108 5.833971 3.487419 9.077167 39 H 6.597179 8.623079 4.888286 3.493159 7.431600 40 H 5.087715 7.157418 2.517920 5.648651 6.159635 41 H 4.208808 4.508560 4.934872 10.726432 4.582112 42 H 7.160738 6.261853 8.283990 14.935699 7.167798 43 H 6.743677 6.137968 7.447228 14.707745 7.019622 44 H 3.253558 3.964681 4.090124 10.980787 4.115315 45 H 2.502569 4.182252 2.757481 9.223701 3.735542 46 H 5.619893 6.927974 2.987951 9.629845 6.637204 47 H 6.623555 7.908472 3.466890 10.530186 7.726162 48 H 6.082418 6.931896 4.177901 11.320055 6.979342 11 12 13 14 15 11 C 0.000000 12 C 2.523735 0.000000 13 C 3.369740 1.552581 0.000000 14 C 4.789378 2.543931 1.564330 0.000000 15 C 5.876949 3.914956 2.558541 1.532842 0.000000 16 C 5.439772 2.965333 2.520034 1.502987 2.479411 17 C 7.200662 4.781552 4.814421 3.912116 4.671180 18 C 6.653075 4.379675 4.269479 3.668593 4.344505 19 C 10.345540 8.967799 8.932328 8.917770 9.256035 20 C 7.362017 5.360793 5.283603 4.931354 5.474621 21 C 8.355236 6.404955 6.529039 6.143695 6.764601 22 C 9.231566 7.485513 7.596232 7.341415 7.878849 23 C 9.227438 7.676943 7.631441 7.540368 7.927123 24 C 8.336075 6.830728 6.599249 6.595191 6.865347 25 C 7.360731 5.630784 5.342865 5.233299 5.556230 26 C 3.298546 2.513519 1.523522 2.534444 2.996435 27 C 3.697008 3.578314 2.531585 3.620622 3.664298 28 C 4.367185 4.718801 3.806459 4.768360 4.659533 29 C 4.692729 5.077797 4.349494 5.121798 5.099148 30 C 4.379352 4.391188 3.847979 4.419977 4.640397 31 C 3.689205 3.108519 2.562030 3.122542 3.617466 32 H 3.127793 4.450580 5.212164 6.616899 7.616008 33 H 1.081251 2.861442 3.567810 4.866344 5.897113 34 H 4.331486 2.644310 1.922163 2.491939 3.088026 35 H 4.919502 2.741593 2.168123 1.093890 2.155003 36 H 8.121516 5.739940 5.873748 4.948481 5.670668 37 H 8.602743 6.557202 6.819715 6.309601 7.042934 38 H 10.072322 8.348320 8.559064 8.273628 8.858613 39 H 8.581018 7.288019 6.941241 7.071713 7.207671 40 H 6.804783 5.139516 4.623145 4.606736 4.782857 41 H 3.967089 3.815770 2.721548 3.861041 3.816133 42 H 5.525362 6.125504 5.433292 6.173156 6.064312 43 H 5.038050 5.072265 4.697020 5.094318 5.353663 44 H 2.734481 1.091648 2.187363 2.820479 4.229293 45 H 3.303464 1.091639 2.176961 2.726905 4.170087 46 H 6.042045 4.213965 2.776882 2.166411 1.092301 47 H 6.835198 4.710729 3.511544 2.171985 1.093121 48 H 5.861898 4.238157 2.825151 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229200 0.000000 21 C 4.719915 3.027770 2.501815 3.716848 1.401823 22 C 5.975463 4.404755 3.772669 2.451532 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941112 3.761871 2.452637 2.423042 25 C 4.156104 3.761269 2.484606 3.718625 1.401161 26 C 3.860883 6.241383 5.755247 10.300160 6.765642 27 C 4.871231 7.236137 6.556593 10.540029 7.376694 28 C 6.125650 8.527968 7.909055 11.876572 8.756628 29 C 6.573432 8.982766 8.551637 12.922249 9.550057 30 C 5.866977 8.208804 7.960310 12.737003 9.094015 31 C 4.524784 6.846651 6.606912 11.493840 7.764302 32 H 6.732499 7.888353 6.999132 8.828179 7.084253 33 H 5.726793 7.628313 7.211469 11.266617 8.067320 34 H 2.451104 4.200384 3.185384 7.108877 3.792865 35 H 2.118398 4.258546 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213957 6.603452 2.937841 37 H 4.826423 2.740223 2.728120 4.582707 2.161615 38 H 6.864516 5.069580 4.647754 2.671565 3.407098 39 H 6.181797 5.880673 4.631872 2.674022 3.406832 40 H 3.774983 4.030349 2.683312 4.593830 2.150249 41 H 4.889458 7.136067 6.280205 9.778161 6.913795 42 H 7.638218 10.049858 9.628576 13.940956 10.620975 43 H 6.510790 8.766369 8.659659 13.628456 9.868003 44 H 3.388317 5.143741 5.011424 9.887128 6.131590 45 H 2.546029 3.913109 3.528350 8.131799 4.476694 46 H 2.764295 4.797978 4.187320 8.566629 5.081702 47 H 2.690420 4.481680 4.391618 9.421627 5.574947 48 H 3.434131 5.704583 5.400961 10.235599 6.523070 21 22 23 24 25 21 C 0.000000 22 C 1.384593 0.000000 23 C 2.410571 1.401527 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037606 9.080608 9.038032 7.930051 6.717710 27 C 8.707735 9.617758 9.376162 8.155192 7.068175 28 C 10.090604 11.001346 10.736284 9.493933 8.430742 29 C 10.847260 11.857703 11.719386 10.531984 9.387505 30 C 10.325634 11.435623 11.459810 10.366918 9.134045 31 C 8.970782 10.104170 10.188844 9.147697 7.883541 32 H 7.856338 8.302366 8.032791 7.270295 6.765157 33 H 9.090431 10.050070 10.099584 9.188338 8.133953 34 H 5.120957 6.012352 5.856926 4.738822 3.549814 35 H 6.800449 8.070160 8.399506 7.541860 6.166780 36 H 2.929406 4.249294 5.271606 5.283646 4.287656 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394927 2.143868 1.084241 41 H 8.262545 9.057909 8.684972 7.412155 6.426437 42 H 11.924960 12.924548 12.757688 11.549897 10.427102 43 H 11.052811 12.215045 12.322640 11.275959 10.010489 44 H 7.097380 8.255539 8.567673 7.788478 6.551777 45 H 5.418720 6.521415 6.821674 6.100844 4.908222 46 H 6.437715 7.422977 7.300849 6.143252 4.914367 47 H 6.771934 7.925517 8.078739 7.113252 5.803329 48 H 7.827888 8.929394 8.929071 7.816131 6.534969 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408807 1.386270 0.000000 29 C 2.826118 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380416 2.724132 2.395103 1.384801 32 H 5.649057 5.639006 6.474566 7.246144 7.254715 33 H 3.121870 3.604788 4.014611 4.035503 3.598854 34 H 3.194433 3.608133 4.993257 5.875259 5.633193 35 H 2.758628 4.036915 4.993998 5.048542 4.095293 36 H 7.295120 8.312037 9.598535 10.022274 9.203348 37 H 8.338241 9.149191 10.518474 11.161009 10.515045 38 H 10.059391 10.641817 12.027407 12.854211 12.386092 39 H 8.155137 8.195934 9.481280 10.612233 10.588778 40 H 5.896966 6.131453 7.471913 8.478022 8.316492 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729648 3.974612 4.910837 4.965850 4.034606 45 H 3.459108 4.487520 5.711465 6.131349 5.425710 46 H 3.320577 3.653281 4.737897 5.443973 5.226272 47 H 4.006242 4.726039 5.640871 5.962954 5.409410 48 H 2.663616 3.188234 3.928224 4.239063 3.853183 31 32 33 34 35 31 C 0.000000 32 H 6.506848 0.000000 33 H 3.109047 4.159220 0.000000 34 H 4.433169 4.951902 4.910466 0.000000 35 H 2.824018 7.117037 4.795820 3.492951 0.000000 36 H 7.843577 8.688673 8.556311 5.241779 5.201965 37 H 9.137505 8.315100 9.275483 5.649720 6.813031 38 H 11.038957 9.057752 10.896048 7.036259 8.940055 39 H 9.446127 7.324089 9.455298 5.024226 8.080815 40 H 7.124789 6.403421 7.536244 2.762041 5.623161 41 H 3.368414 5.283151 4.148988 3.165932 4.518269 42 H 3.389596 8.032614 4.802492 6.928984 6.056087 43 H 2.135099 8.047903 4.126017 6.554352 4.566535 44 H 2.794035 5.150829 2.702187 3.633599 2.572187 45 H 4.099025 4.582072 3.798099 2.546474 3.019058 46 H 4.247921 7.379911 6.214261 2.662293 3.061599 47 H 4.429259 8.570764 6.827298 3.900322 2.516915 48 H 3.068377 7.874476 5.718085 3.756738 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309146 0.000000 38 H 4.710867 2.459146 0.000000 39 H 6.298202 4.957104 4.301408 0.000000 40 H 4.758653 4.297479 4.956860 2.475169 0.000000 41 H 8.213063 8.815046 10.103635 7.350879 5.444896 42 H 11.085367 12.244318 13.926242 11.589021 9.497589 43 H 9.711233 11.158591 13.134069 11.550425 9.235019 44 H 6.035377 7.109146 9.065123 8.302718 6.104932 45 H 4.819100 5.519220 7.341744 6.673070 4.592386 46 H 5.809581 6.874459 8.449168 6.369778 4.033498 47 H 5.372370 6.959665 8.856032 7.531722 5.145119 48 H 6.701125 8.108007 9.919669 8.081832 5.695792 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459620 5.965277 4.514076 0.000000 45 H 4.563392 7.190071 6.074718 1.773867 0.000000 46 H 3.492359 6.400415 6.061839 4.762905 4.395577 47 H 4.894378 6.878337 5.989835 4.918719 4.817698 48 H 3.550518 5.137158 4.551627 4.417715 4.731347 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773967 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311360 0.0724234 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211595112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000026 -0.000014 0.000020 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3008 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1155. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000564 -0.000001150 -0.000000787 2 9 0.000000025 -0.000000245 -0.000000319 3 9 0.000001229 0.000001304 0.000000374 4 8 0.000000752 0.000000251 -0.000000524 5 7 -0.000000962 0.000001062 0.000000120 6 7 -0.000000467 0.000000196 0.000001000 7 7 -0.000000965 0.000001028 0.000001093 8 7 -0.000000472 -0.000000212 -0.000000630 9 7 -0.000000234 -0.000000068 0.000000027 10 6 -0.000000748 0.000000533 0.000001026 11 6 -0.000001050 -0.000000248 0.000001041 12 6 -0.000000169 -0.000000741 -0.000000064 13 6 -0.000000537 0.000001186 -0.000000014 14 6 0.000000355 -0.000000382 -0.000000588 15 6 0.000000809 -0.000000271 -0.000000389 16 6 0.000000788 -0.000000622 -0.000000362 17 6 -0.000000073 -0.000000729 -0.000000990 18 6 -0.000000001 -0.000001051 -0.000000015 19 6 -0.000000127 -0.000000354 0.000000179 20 6 -0.000000101 -0.000000533 -0.000000274 21 6 -0.000000496 -0.000000749 -0.000000998 22 6 -0.000000113 -0.000000820 -0.000000355 23 6 -0.000000413 -0.000000189 -0.000000023 24 6 -0.000000129 0.000000030 -0.000000250 25 6 0.000000031 -0.000000132 -0.000000053 26 6 0.000000594 0.000000102 0.000000168 27 6 0.000000569 0.000000721 0.000000401 28 6 0.000000131 0.000001229 0.000000687 29 6 0.000000896 0.000000699 0.000000139 30 6 0.000000356 0.000000367 0.000000234 31 6 -0.000000024 0.000000532 0.000000013 32 1 -0.000000942 0.000000892 0.000001304 33 1 -0.000000569 0.000000502 0.000000857 34 1 0.000000071 -0.000000125 0.000000728 35 1 0.000000111 -0.000000486 -0.000000402 36 1 -0.000000230 -0.000001359 -0.000000837 37 1 -0.000000589 -0.000001075 -0.000000532 38 1 -0.000000597 -0.000000907 -0.000000327 39 1 0.000000259 0.000000232 0.000000152 40 1 0.000000253 0.000000051 -0.000000113 41 1 0.000000655 0.000000902 0.000000349 42 1 0.000000754 0.000000990 0.000000437 43 1 0.000000293 0.000000256 0.000000077 44 1 -0.000000488 -0.000000241 0.000000032 45 1 -0.000000633 -0.000000117 0.000000304 46 1 0.000000910 0.000000094 -0.000000554 47 1 0.000000880 -0.000000407 -0.000000870 48 1 0.000000974 0.000000053 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001359 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000748 RMS 0.000000140 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 34 DE= -2.00D-11 DEPred=-3.02D-11 R= 6.63D-01 Trust test= 6.63D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00254 0.00313 0.00350 0.00771 Eigenvalues --- 0.00939 0.00983 0.01357 0.01493 0.01625 Eigenvalues --- 0.01804 0.01880 0.02040 0.02073 0.02078 Eigenvalues --- 0.02139 0.02149 0.02181 0.02184 0.02192 Eigenvalues --- 0.02200 0.02212 0.02218 0.02230 0.02237 Eigenvalues --- 0.02244 0.02259 0.02268 0.02270 0.02390 Eigenvalues --- 0.02417 0.02492 0.02753 0.03161 0.04512 Eigenvalues --- 0.04709 0.04904 0.05198 0.05390 0.05560 Eigenvalues --- 0.05624 0.05930 0.06470 0.06876 0.07206 Eigenvalues --- 0.07413 0.08336 0.08866 0.09628 0.12714 Eigenvalues --- 0.14850 0.15465 0.15824 0.15890 0.15924 Eigenvalues --- 0.15996 0.15999 0.16000 0.16006 0.16009 Eigenvalues --- 0.16011 0.16090 0.16137 0.16667 0.18599 Eigenvalues --- 0.19168 0.19635 0.20899 0.21751 0.21974 Eigenvalues --- 0.22177 0.22932 0.22954 0.23430 0.23706 Eigenvalues --- 0.23903 0.24279 0.24655 0.24904 0.24977 Eigenvalues --- 0.25024 0.25127 0.25251 0.25837 0.26806 Eigenvalues --- 0.27919 0.29198 0.30054 0.30441 0.31017 Eigenvalues --- 0.33028 0.33470 0.33846 0.34444 0.34508 Eigenvalues --- 0.34601 0.34695 0.34795 0.35159 0.35332 Eigenvalues --- 0.35420 0.35449 0.35465 0.35491 0.35507 Eigenvalues --- 0.35741 0.35891 0.35964 0.36151 0.36293 Eigenvalues --- 0.39171 0.39535 0.41082 0.41821 0.42413 Eigenvalues --- 0.43164 0.44510 0.45353 0.45542 0.46590 Eigenvalues --- 0.46919 0.47046 0.47384 0.47588 0.47827 Eigenvalues --- 0.48126 0.48629 0.49660 0.50618 0.52337 Eigenvalues --- 0.53374 0.54140 0.54529 0.56139 0.59450 Eigenvalues --- 0.63273 0.65091 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.31511896D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42401 0.57599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 0.00000 2.49550 R11 2.56460 0.00000 -0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 0.00000 -0.00000 2.84023 R25 2.06715 0.00000 -0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.673837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972959 6.685673 2 9 0 -2.018489 10.802733 2.800189 3 9 0 2.366569 9.395207 -0.054849 4 8 0 1.083372 8.432578 4.455565 5 7 0 1.115339 11.190444 5.099053 6 7 0 2.097017 10.918145 5.982107 7 7 0 2.730072 12.575622 4.579132 8 7 0 -0.484684 7.382128 6.489049 9 7 0 3.758520 4.215882 11.982159 10 6 0 3.039220 11.773521 5.629300 11 6 0 1.511167 12.175274 4.271198 12 6 0 -0.112703 10.433349 5.106642 13 6 0 -0.057035 9.194296 4.172750 14 6 0 -1.349043 8.335059 4.371640 15 6 0 -1.352185 7.108873 3.451826 16 6 0 -1.469128 7.889814 5.802132 17 6 0 -2.181899 7.279895 8.045553 18 6 0 -0.861543 7.036548 7.767930 19 6 0 2.977808 4.698303 11.269391 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111912 6.374158 10.061043 22 6 0 0.817371 5.800555 10.912226 23 6 0 2.015286 5.290123 10.393831 24 6 0 2.267877 5.364756 9.018332 25 6 0 1.329339 5.937675 8.175094 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173926 9.306742 1.963450 28 6 0 1.281476 9.742296 0.651784 29 6 0 0.308407 10.522349 0.047121 30 6 0 -0.810996 10.873872 0.793770 31 6 0 -0.916157 10.437340 2.103753 32 1 0 3.982973 11.823841 6.155277 33 1 0 0.886166 12.564613 3.479432 34 1 0 0.931534 8.013625 5.323169 35 1 0 -2.212462 8.963237 4.133951 36 1 0 -2.731952 7.071847 8.951960 37 1 0 -1.024043 6.787054 10.479753 38 1 0 0.627619 5.751966 11.979089 39 1 0 3.196228 4.971220 8.618317 40 1 0 1.519969 5.990398 7.109046 41 1 0 1.954607 8.701574 2.407149 42 1 0 0.428272 10.844587 -0.981052 43 1 0 -1.604695 11.481729 0.373489 44 1 0 -0.937374 11.088962 4.820661 45 1 0 -0.265812 10.108334 6.137467 46 1 0 -0.463420 6.500624 3.634176 47 1 0 -2.239529 6.496791 3.633181 48 1 0 -1.354695 7.415222 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430697 3.905890 5.599211 2.832124 0.000000 6 N 5.895808 5.203395 6.231921 3.088017 1.348193 7 N 7.617033 5.371835 5.632136 4.460012 2.190068 8 N 2.554162 5.259353 7.416517 2.774401 4.358375 9 N 9.345096 12.691297 13.177727 9.032528 10.149289 10 C 7.181378 5.875945 6.198257 4.045355 2.079052 11 C 6.595180 4.062784 5.212981 3.771575 1.346074 12 C 4.082167 3.014663 5.819409 2.420244 1.442685 13 C 4.030383 2.884146 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875669 2.435815 3.841293 15 C 3.714190 3.809619 5.599395 2.948156 5.045915 16 C 1.736539 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320675 9.527833 4.987853 5.903053 18 C 2.541483 6.340436 8.785206 4.086974 5.318442 19 C 8.186118 11.573869 12.274891 7.997620 9.148211 20 C 3.980877 7.626936 9.489132 4.766857 6.027174 21 C 4.697981 8.715924 10.844394 6.089925 7.023113 22 C 6.071661 9.943291 11.644667 6.977591 7.933011 23 C 6.761599 10.213893 11.231653 6.782808 7.978619 24 C 6.292323 9.306441 9.928590 5.624360 7.115317 25 C 4.977393 7.985383 8.986786 4.485525 6.090928 26 C 5.255762 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642537 3.658384 28 C 7.585749 4.077983 1.340607 4.027823 4.680058 29 C 7.827125 3.615584 2.348804 4.939848 5.159410 30 C 6.910549 2.342822 3.606040 4.791376 4.727202 31 C 5.590325 1.354131 4.064713 3.680789 3.696751 32 H 7.958655 6.951031 6.861246 4.774659 3.120917 33 H 6.794847 3.464479 4.972713 4.250346 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190015 35 H 2.837853 2.280416 6.220946 3.353738 4.118997 36 H 2.449669 7.229995 10.607333 6.051930 6.827107 37 H 4.422243 8.722976 11.369984 6.590887 7.274526 38 H 6.770291 10.805756 12.693023 7.999801 8.783497 39 H 7.118047 9.749381 9.771581 5.811511 7.442719 40 H 4.918928 7.365155 7.976894 3.632605 5.589658 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861003 4.504017 2.591438 5.983623 6.128569 43 H 7.348252 2.553651 4.506439 5.760762 5.460255 44 H 4.157639 2.309339 6.128250 3.357542 2.073989 45 H 3.482613 3.832948 6.766296 2.730797 2.038834 46 H 4.209656 4.649938 5.476893 2.607622 5.160694 47 H 3.466759 4.391340 6.574080 3.932589 5.952672 48 H 4.608266 3.474725 4.879403 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407447 6.399595 0.000000 9 N 9.147762 11.213731 7.629165 0.000000 10 C 1.320563 1.357126 5.695735 9.899198 0.000000 11 C 2.202454 1.319406 5.645931 11.307584 2.083457 12 C 2.425764 3.598468 3.370366 10.045695 3.464658 13 C 3.299298 4.400736 2.971881 10.016483 4.284942 14 C 4.597963 5.887665 2.477623 10.048623 5.715031 15 C 5.727990 6.915272 3.170481 10.356413 6.766445 16 C 4.681941 6.409821 1.303353 8.889253 5.953004 17 C 5.983627 8.011757 2.305145 7.757166 7.300071 18 C 5.197022 7.331403 1.377311 6.860092 6.498354 19 C 8.210823 10.337945 6.484091 1.162016 9.048376 20 C 5.583635 7.822395 2.460840 5.391210 6.796476 21 C 6.493452 8.751365 3.730162 4.830020 7.663101 22 C 7.220339 9.469320 4.874548 3.508034 8.277816 23 C 7.151547 9.348804 5.086616 2.591456 8.110712 24 C 6.331508 8.480372 4.247783 3.510869 7.290595 25 C 5.495781 7.678238 2.867031 4.833140 6.592561 26 C 4.047799 4.375078 4.429343 11.356319 4.673521 27 C 4.426999 4.466426 5.190007 11.531328 4.796121 28 C 5.519065 5.054724 6.539372 12.847350 5.656077 29 C 6.211268 5.533491 7.210300 13.932694 6.339046 30 C 5.947885 5.455647 6.688419 13.798165 6.246269 31 C 4.934777 4.898443 5.362025 12.575454 5.464419 32 H 2.099310 2.149225 6.308738 9.585612 1.081598 33 H 3.231160 2.146964 6.147778 12.257573 3.143788 34 H 3.198248 4.959854 1.940036 8.170487 4.321212 35 H 5.080252 6.138091 3.321386 10.944605 6.141167 36 H 6.850765 8.902071 3.348495 7.711347 8.151824 37 H 6.858262 9.078448 4.070717 5.633920 8.056169 38 H 8.050611 10.283091 5.833969 3.487421 9.077157 39 H 6.597256 8.623181 4.888289 3.493157 7.431700 40 H 5.087796 7.157513 2.517924 5.648651 6.159730 41 H 4.208775 4.508559 4.934874 10.726432 4.582084 42 H 7.160705 6.261822 8.283992 14.935700 7.167755 43 H 6.743656 6.137935 7.447230 14.707748 7.019590 44 H 3.253562 3.964676 4.090118 10.980788 4.115315 45 H 2.502578 4.182253 2.757484 9.223702 3.735548 46 H 5.619885 6.927982 2.987942 9.629831 6.637202 47 H 6.623553 7.908473 3.466884 10.530175 7.726161 48 H 6.082406 6.931893 4.177895 11.320043 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520032 1.502987 2.479412 17 C 7.200641 4.781530 4.814413 3.912116 4.671188 18 C 6.653074 4.379665 4.269476 3.668593 4.344505 19 C 10.345572 8.967803 8.932331 8.917769 9.256026 20 C 7.362026 5.360788 5.283602 4.931353 5.474617 21 C 8.355217 6.404930 6.529026 6.143691 6.764602 22 C 9.231557 7.485494 7.596222 7.341412 7.878848 23 C 9.227463 7.676944 7.631443 7.540367 7.927114 24 C 8.336130 6.830748 6.599262 6.595192 6.865332 25 C 7.360782 5.630805 5.342880 5.233301 5.556215 26 C 3.298545 2.513518 1.523521 2.534446 2.996440 27 C 3.697013 3.578312 2.531584 3.620624 3.664305 28 C 4.367184 4.718798 3.806458 4.768362 4.659541 29 C 4.692720 5.077796 4.349494 5.121801 5.099157 30 C 4.379337 4.391188 3.847979 4.419979 4.640406 31 C 3.689192 3.108520 2.562030 3.122545 3.617474 32 H 3.127793 4.450581 5.212157 6.616899 7.616002 33 H 1.081251 2.861440 3.567822 4.866345 5.897124 34 H 4.331506 2.644311 1.922164 2.491939 3.088021 35 H 4.919496 2.741595 2.168124 1.093890 2.155003 36 H 8.121488 5.739915 5.873739 4.948482 5.670679 37 H 8.602695 6.557158 6.819692 6.309595 7.042940 38 H 10.072296 8.348290 8.559049 8.273624 8.858614 39 H 8.581100 7.288054 6.941264 7.071716 7.207652 40 H 6.804862 5.139557 4.623173 4.606740 4.782835 41 H 3.967103 3.815767 2.721548 3.861044 3.816139 42 H 5.525352 6.125503 5.433292 6.173159 6.064321 43 H 5.038029 5.072266 4.697019 5.094320 5.353671 44 H 2.734472 1.091648 2.187360 2.820474 4.229290 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042057 4.213963 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861901 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241377 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125651 8.527966 7.909055 11.876574 8.756628 29 C 6.573433 8.982764 8.551637 12.922251 9.550057 30 C 5.866977 8.208799 7.960309 12.737006 9.094014 31 C 4.524784 6.846644 6.606911 11.493843 7.764302 32 H 6.732509 7.888360 6.999154 8.828239 7.084287 33 H 5.726787 7.628284 7.211463 11.266644 8.067325 34 H 2.451104 4.200380 3.185383 7.108879 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280206 9.778162 6.913795 42 H 7.638219 10.049856 9.628576 13.940958 10.620975 43 H 6.510791 8.766363 8.659658 13.628459 9.868003 44 H 3.388303 5.143710 5.011407 9.887127 6.131579 45 H 2.546026 3.913086 3.528339 8.131799 4.476687 46 H 2.764295 4.797987 4.187319 8.566616 5.081696 47 H 2.690423 4.481695 4.391621 9.421617 5.574944 48 H 3.434131 5.704590 5.400961 10.235589 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080599 9.038034 7.930063 6.717723 27 C 8.707724 9.617748 9.376163 8.155204 7.068188 28 C 10.090593 11.001336 10.736285 9.493945 8.430755 29 C 10.847249 11.857694 11.719387 10.531996 9.387518 30 C 10.325623 11.435614 11.459812 10.366930 9.134057 31 C 8.970771 10.104162 10.188846 9.147710 7.883553 32 H 7.856344 8.302383 8.032845 7.270380 6.765233 33 H 9.090407 10.050056 10.099605 9.188388 8.133999 34 H 5.120946 6.012343 5.856927 4.738835 3.549830 35 H 6.800445 8.070158 8.399507 7.541862 6.166783 36 H 2.929410 4.249296 5.271603 5.283640 4.287650 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262534 9.057900 8.684973 7.412168 6.426452 42 H 11.924949 12.924539 12.757689 11.549908 10.427114 43 H 11.052800 12.215037 12.322642 11.275970 10.010501 44 H 7.097350 8.255516 8.567669 7.788492 6.551791 45 H 5.418691 6.521393 6.821672 6.100861 4.908241 46 H 6.437715 7.422973 7.300837 6.143233 4.914349 47 H 6.771942 7.925521 8.078730 7.113232 5.803309 48 H 7.827887 8.929391 8.929061 7.816116 6.534956 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649031 5.638967 6.474516 7.246095 7.254677 33 H 3.121886 3.604820 4.014640 4.035519 3.598853 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048544 4.095295 36 H 7.295114 8.312034 9.598533 10.022271 9.203343 37 H 8.338219 9.149170 10.518453 11.160989 10.515024 38 H 10.059376 10.641801 12.027390 12.854195 12.386077 39 H 8.155159 8.195957 9.481302 10.612255 10.588799 40 H 5.896992 6.131479 7.471938 8.478045 8.316515 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974613 4.910840 4.965854 4.034611 45 H 3.459108 4.487517 5.711463 6.131350 5.425713 46 H 3.320584 3.653290 4.737908 5.443984 5.226281 47 H 4.006246 4.726045 5.640879 5.962963 5.409417 48 H 2.663620 3.188240 3.928232 4.239073 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506820 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951912 4.910490 0.000000 35 H 2.824021 7.117038 4.795811 3.492952 0.000000 36 H 7.843570 8.688676 8.556273 5.241774 5.201964 37 H 9.137483 8.315078 9.275429 5.649701 6.813025 38 H 11.038942 9.057751 10.896017 7.036245 8.940051 39 H 9.446148 7.324203 9.455376 5.024248 8.080820 40 H 7.124813 6.403524 7.536319 2.762075 5.623166 41 H 3.368415 5.283113 4.149027 3.165931 4.518272 42 H 3.389596 8.032560 4.802507 6.928984 6.056089 43 H 2.135099 8.047866 4.126004 6.554353 4.566537 44 H 2.794039 5.150831 2.702173 3.633597 2.572184 45 H 4.099029 4.582080 3.798092 2.546473 3.019067 46 H 4.247929 7.379905 6.214281 2.662286 3.061599 47 H 4.429265 8.570762 6.827303 3.900319 2.516914 48 H 3.068385 7.874460 5.718099 3.756731 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309158 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815025 10.103619 7.350903 5.444926 42 H 11.085365 12.244298 13.926227 11.589042 9.497612 43 H 9.711227 11.158571 13.134054 11.550445 9.235040 44 H 6.035342 7.109096 9.065088 8.302748 6.104964 45 H 4.819074 5.519173 7.341711 6.673101 4.592426 46 H 5.809592 6.874464 8.449167 6.369753 4.033470 47 H 5.372390 6.959684 8.856042 7.531693 5.145084 48 H 6.701135 8.108010 9.919668 8.081814 5.695773 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965281 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773866 0.000000 46 H 3.492367 6.400427 6.061848 4.762901 4.395576 47 H 4.894385 6.878346 5.989843 4.918714 4.817701 48 H 3.550521 5.137169 4.551637 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213442694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000014 0.000009 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000114 -0.000001057 -0.000000793 2 9 -0.000000023 -0.000000215 -0.000000162 3 9 0.000000952 0.000001380 0.000000563 4 8 0.000000232 0.000000339 0.000000151 5 7 -0.000000669 0.000000268 0.000000580 6 7 -0.000000794 0.000000357 0.000000712 7 7 -0.000000862 0.000000752 0.000001204 8 7 0.000000078 -0.000000379 -0.000000326 9 7 -0.000000228 -0.000000110 0.000000097 10 6 -0.000000829 0.000000781 0.000001009 11 6 -0.000000688 0.000000428 0.000000822 12 6 -0.000000417 -0.000000018 0.000000216 13 6 0.000000110 0.000000069 -0.000000002 14 6 0.000000269 -0.000000265 -0.000000384 15 6 0.000000791 -0.000000132 -0.000000578 16 6 0.000000091 -0.000000519 -0.000000511 17 6 -0.000000221 -0.000001076 -0.000000715 18 6 -0.000000082 -0.000000674 -0.000000461 19 6 -0.000000238 -0.000000191 -0.000000027 20 6 -0.000000132 -0.000000555 -0.000000354 21 6 -0.000000440 -0.000000806 -0.000000486 22 6 -0.000000509 -0.000000687 -0.000000289 23 6 -0.000000157 -0.000000335 -0.000000134 24 6 0.000000085 -0.000000026 -0.000000130 25 6 0.000000056 -0.000000128 -0.000000175 26 6 0.000000278 0.000000369 0.000000090 27 6 0.000000520 0.000000761 0.000000312 28 6 0.000000712 0.000000981 0.000000391 29 6 0.000000613 0.000000832 0.000000303 30 6 0.000000372 0.000000407 0.000000136 31 6 0.000000225 0.000000175 0.000000029 32 1 -0.000001047 0.000000850 0.000001273 33 1 -0.000000639 0.000000444 0.000000736 34 1 0.000000169 0.000000184 0.000000041 35 1 0.000000174 -0.000000474 -0.000000472 36 1 -0.000000356 -0.000001343 -0.000000889 37 1 -0.000000599 -0.000001134 -0.000000552 38 1 -0.000000657 -0.000000926 -0.000000339 39 1 0.000000275 0.000000265 0.000000070 40 1 0.000000321 0.000000057 -0.000000128 41 1 0.000000609 0.000000892 0.000000372 42 1 0.000000764 0.000001011 0.000000372 43 1 0.000000308 0.000000268 0.000000038 44 1 -0.000000535 -0.000000246 0.000000123 45 1 -0.000000574 -0.000000265 0.000000135 46 1 0.000000929 0.000000065 -0.000000479 47 1 0.000000931 -0.000000394 -0.000000861 48 1 0.000000945 0.000000021 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001380 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000014 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 35 DE= -4.23D-11 DEPred=-4.67D-11 R= 9.05D-01 Trust test= 9.05D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00222 0.00247 0.00305 0.00344 0.00769 Eigenvalues --- 0.00937 0.00999 0.01314 0.01513 0.01628 Eigenvalues --- 0.01803 0.01880 0.02039 0.02071 0.02078 Eigenvalues --- 0.02139 0.02149 0.02182 0.02184 0.02191 Eigenvalues --- 0.02202 0.02212 0.02218 0.02226 0.02237 Eigenvalues --- 0.02243 0.02259 0.02267 0.02271 0.02390 Eigenvalues --- 0.02411 0.02490 0.02751 0.03150 0.04472 Eigenvalues --- 0.04710 0.04842 0.05193 0.05414 0.05561 Eigenvalues --- 0.05624 0.05963 0.06476 0.06892 0.07283 Eigenvalues --- 0.07504 0.08339 0.08856 0.09619 0.12725 Eigenvalues --- 0.14916 0.15586 0.15784 0.15902 0.15924 Eigenvalues --- 0.15997 0.15999 0.16000 0.16005 0.16008 Eigenvalues --- 0.16011 0.16093 0.16137 0.16654 0.18636 Eigenvalues --- 0.19138 0.19763 0.20816 0.21603 0.21977 Eigenvalues --- 0.22190 0.22896 0.23001 0.23427 0.23705 Eigenvalues --- 0.23895 0.24380 0.24647 0.24920 0.24972 Eigenvalues --- 0.25023 0.25117 0.25233 0.25836 0.26749 Eigenvalues --- 0.27920 0.29199 0.30181 0.30463 0.31169 Eigenvalues --- 0.33095 0.33369 0.33833 0.34444 0.34506 Eigenvalues --- 0.34603 0.34698 0.34796 0.35197 0.35331 Eigenvalues --- 0.35420 0.35447 0.35465 0.35490 0.35507 Eigenvalues --- 0.35751 0.35903 0.35967 0.36143 0.36294 Eigenvalues --- 0.39128 0.39542 0.41076 0.41827 0.42418 Eigenvalues --- 0.43201 0.44458 0.45336 0.45547 0.46609 Eigenvalues --- 0.46909 0.47038 0.47354 0.47657 0.47927 Eigenvalues --- 0.48130 0.48704 0.49707 0.50701 0.52172 Eigenvalues --- 0.53541 0.54203 0.54497 0.56177 0.59426 Eigenvalues --- 0.63344 0.65267 1.26528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.63690682D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21820887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 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-3.12462 D102 0.01295 -0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.633019D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961781 7.972954 6.685672 2 9 0 -2.018489 10.802735 2.800190 3 9 0 2.366566 9.395205 -0.054851 4 8 0 1.083371 8.432577 4.455564 5 7 0 1.115342 11.190443 5.099053 6 7 0 2.097018 10.918144 5.982109 7 7 0 2.730078 12.575617 4.579132 8 7 0 -0.484684 7.382130 6.489049 9 7 0 3.758523 4.215888 11.982161 10 6 0 3.039223 11.773517 5.629302 11 6 0 1.511173 12.175270 4.271196 12 6 0 -0.112702 10.433349 5.106642 13 6 0 -0.057035 9.194296 4.172750 14 6 0 -1.349044 8.335061 4.371641 15 6 0 -1.352187 7.108875 3.451825 16 6 0 -1.469128 7.889814 5.802132 17 6 0 -2.181900 7.279891 8.045551 18 6 0 -0.861544 7.036548 7.767930 19 6 0 2.977809 4.698308 11.269392 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111916 6.374152 10.061042 22 6 0 0.817368 5.800551 10.912225 23 6 0 2.015287 5.290126 10.393831 24 6 0 2.267881 5.364765 9.018334 25 6 0 1.329342 5.937683 8.175095 26 6 0 0.056483 9.651384 2.723854 27 6 0 1.173924 9.306741 1.963449 28 6 0 1.281474 9.742295 0.651783 29 6 0 0.308405 10.522349 0.047120 30 6 0 -0.810997 10.873873 0.793771 31 6 0 -0.916158 10.437341 2.103754 32 1 0 3.982975 11.823837 6.155281 33 1 0 0.886174 12.564607 3.479428 34 1 0 0.931534 8.013625 5.323168 35 1 0 -2.212463 8.963239 4.133953 36 1 0 -2.731954 7.071840 8.951957 37 1 0 -1.024049 6.787042 10.479751 38 1 0 0.627614 5.751956 11.979088 39 1 0 3.196235 4.971235 8.618319 40 1 0 1.519975 5.990411 7.109048 41 1 0 1.954605 8.701572 2.407148 42 1 0 0.428270 10.844587 -0.981052 43 1 0 -1.604696 11.481731 0.373490 44 1 0 -0.937372 11.088964 4.820661 45 1 0 -0.265812 10.108335 6.137467 46 1 0 -0.463423 6.500625 3.634175 47 1 0 -2.239532 6.496794 3.633182 48 1 0 -1.354698 7.415224 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898411 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641970 4.240218 4.787179 0.000000 5 N 5.430701 3.905891 5.599211 2.832123 0.000000 6 N 5.895811 5.203396 6.231925 3.088019 1.348192 7 N 7.617038 5.371837 5.632136 4.460010 2.190068 8 N 2.554162 5.259352 7.416517 2.774401 4.358374 9 N 9.345096 12.691296 13.177728 9.032527 10.149285 10 C 7.181382 5.875946 6.198260 4.045354 2.079053 11 C 6.595185 4.062785 5.212978 3.771572 1.346074 12 C 4.082172 3.014663 5.819409 2.420244 1.442685 13 C 4.030384 2.884146 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875669 2.435815 3.841293 15 C 3.714187 3.809619 5.599393 2.948157 5.045915 16 C 1.736539 4.218834 7.161215 2.936510 4.250642 17 C 1.714008 6.320676 9.527833 4.987854 5.903056 18 C 2.541483 6.340437 8.785207 4.086974 5.318442 19 C 8.186118 11.573868 12.274891 7.997619 9.148207 20 C 3.980877 7.626936 9.489132 4.766857 6.027172 21 C 4.697981 8.715925 10.844396 6.089927 7.023116 22 C 6.071661 9.943292 11.644669 6.977592 7.933013 23 C 6.761599 10.213893 11.231653 6.782808 7.978616 24 C 6.292323 9.306439 9.928588 5.624358 7.115309 25 C 4.977393 7.985381 8.986784 4.485522 6.090921 26 C 5.255763 2.374225 3.622611 2.353468 3.021830 27 C 6.417354 3.623484 2.346008 2.642537 3.658384 28 C 7.585749 4.077983 1.340607 4.027823 4.680058 29 C 7.827125 3.615584 2.348804 4.939848 5.159411 30 C 6.910550 2.342822 3.606040 4.791376 4.727203 31 C 5.590326 1.354131 4.064713 3.680789 3.696751 32 H 7.958658 6.951033 6.861251 4.774660 3.120917 33 H 6.794853 3.464480 4.972706 4.250341 2.136359 34 H 4.125041 4.779874 5.735082 0.975353 3.190013 35 H 2.837853 2.280416 6.220946 3.353738 4.118997 36 H 2.449669 7.229997 10.607333 6.051931 6.827111 37 H 4.422243 8.722979 11.369988 6.590890 7.274534 38 H 6.770291 10.805758 12.693025 7.999803 8.783501 39 H 7.118047 9.749378 9.771578 5.811506 7.442707 40 H 4.918929 7.365151 7.976890 3.632599 5.589646 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861003 4.504017 2.591438 5.983623 6.128569 43 H 7.348253 2.553651 4.506439 5.760762 5.460256 44 H 4.157645 2.309339 6.128249 3.357542 2.073989 45 H 3.482618 3.832948 6.766296 2.730797 2.038834 46 H 4.209653 4.649937 5.476891 2.607622 5.160693 47 H 3.466755 4.391340 6.574078 3.932590 5.952671 48 H 4.608264 3.474724 4.879402 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407445 6.399593 0.000000 9 N 9.147756 11.213723 7.629165 0.000000 10 C 1.320563 1.357126 5.695733 9.899190 0.000000 11 C 2.202454 1.319406 5.645929 11.307578 2.083457 12 C 2.425764 3.598468 3.370365 10.045693 3.464658 13 C 3.299299 4.400735 2.971880 10.016482 4.284943 14 C 4.597963 5.887665 2.477623 10.048623 5.715031 15 C 5.727991 6.915271 3.170482 10.356415 6.766445 16 C 4.681941 6.409821 1.303353 8.889253 5.953004 17 C 5.983630 8.011760 2.305145 7.757166 7.300073 18 C 5.197022 7.331403 1.377311 6.860092 6.498353 19 C 8.210817 10.337937 6.484091 1.162016 9.048369 20 C 5.583633 7.822393 2.460840 5.391211 6.796473 21 C 6.493454 8.751368 3.730162 4.830020 7.663103 22 C 7.220340 9.469321 4.874548 3.508034 8.277816 23 C 7.151542 9.348798 5.086616 2.591456 8.110706 24 C 6.331498 8.480361 4.247782 3.510869 7.290583 25 C 5.495771 7.678227 2.867031 4.833140 6.592550 26 C 4.047801 4.375078 4.429343 11.356318 4.673523 27 C 4.427002 4.466426 5.190007 11.531328 4.796123 28 C 5.519068 5.054725 6.539372 12.847350 5.656080 29 C 6.211271 5.533493 7.210300 13.932693 6.339049 30 C 5.947887 5.455649 6.688419 13.798164 6.246272 31 C 4.934778 4.898444 5.362024 12.575454 5.464421 32 H 2.099310 2.149225 6.308735 9.585603 1.081598 33 H 3.231160 2.146964 6.147776 12.257567 3.143788 34 H 3.198247 4.959851 1.940035 8.170486 4.321211 35 H 5.080252 6.138091 3.321386 10.944605 6.141167 36 H 6.850768 8.902076 3.348495 7.711347 8.151828 37 H 6.858269 9.078457 4.070718 5.633920 8.056176 38 H 8.050615 10.283095 5.833969 3.487421 9.077160 39 H 6.597242 8.623164 4.888289 3.493157 7.431683 40 H 5.087782 7.157497 2.517923 5.648651 6.159714 41 H 4.208779 4.508558 4.934874 10.726432 4.582086 42 H 7.160708 6.261823 8.283992 14.935699 7.167759 43 H 6.743658 6.137937 7.447229 14.707747 7.019592 44 H 3.253561 3.964677 4.090118 10.980786 4.115315 45 H 2.502577 4.182253 2.757483 9.223700 3.735548 46 H 5.619886 6.927981 2.987944 9.629834 6.637202 47 H 6.623554 7.908472 3.466885 10.530178 7.726161 48 H 6.082408 6.931892 4.177896 11.320045 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789377 2.543931 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965328 2.520033 1.502987 2.479412 17 C 7.200645 4.781534 4.814414 3.912116 4.671187 18 C 6.653075 4.379667 4.269477 3.668593 4.344505 19 C 10.345566 8.967801 8.932330 8.917769 9.256028 20 C 7.362025 5.360788 5.283602 4.931354 5.474618 21 C 8.355220 6.404933 6.529028 6.143691 6.764602 22 C 9.231559 7.485496 7.596224 7.341412 7.878848 23 C 9.227459 7.676943 7.631442 7.540367 7.927116 24 C 8.336120 6.830743 6.599259 6.595192 6.865335 25 C 7.360773 5.630800 5.342877 5.233301 5.556218 26 C 3.298544 2.513518 1.523521 2.534445 2.996439 27 C 3.697011 3.578312 2.531584 3.620624 3.664304 28 C 4.367182 4.718798 3.806458 4.768362 4.659540 29 C 4.692719 5.077796 4.349494 5.121801 5.099156 30 C 4.379337 4.391188 3.847979 4.419979 4.640405 31 C 3.689192 3.108520 2.562030 3.122544 3.617473 32 H 3.127793 4.450581 5.212158 6.616899 7.616002 33 H 1.081251 2.861440 3.567819 4.866344 5.897121 34 H 4.331503 2.644310 1.922164 2.491939 3.088022 35 H 4.919496 2.741595 2.168124 1.093890 2.155003 36 H 8.121493 5.739920 5.873741 4.948482 5.670677 37 H 8.602704 6.557165 6.819696 6.309596 7.042939 38 H 10.072300 8.348294 8.559051 8.273624 8.858614 39 H 8.581085 7.288047 6.941260 7.071715 7.207656 40 H 6.804848 5.139549 4.623168 4.606740 4.782839 41 H 3.967100 3.815767 2.721548 3.861043 3.816138 42 H 5.525351 6.125503 5.433292 6.173159 6.064320 43 H 5.038030 5.072266 4.697019 5.094320 5.353670 44 H 2.734473 1.091648 2.187360 2.820474 4.229290 45 H 3.303462 1.091639 2.176962 2.726909 4.170089 46 H 6.042054 4.213963 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539410 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241378 5.755245 10.300162 6.765642 27 C 4.871231 7.236135 6.556593 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876574 8.756628 29 C 6.573433 8.982764 8.551637 12.922251 9.550057 30 C 5.866977 8.208800 7.960309 12.737005 9.094014 31 C 4.524784 6.846646 6.606911 11.493842 7.764302 32 H 6.732509 7.888362 6.999152 8.828231 7.084283 33 H 5.726787 7.628289 7.211464 11.266639 8.067324 34 H 2.451104 4.200381 3.185383 7.108878 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826420 2.740228 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774983 4.030345 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280206 9.778162 6.913795 42 H 7.638219 10.049857 9.628576 13.940957 10.620975 43 H 6.510791 8.766364 8.659658 13.628458 9.868003 44 H 3.388304 5.143715 5.011409 9.887126 6.131580 45 H 2.546027 3.913091 3.528340 8.131798 4.476687 46 H 2.764295 4.797985 4.187320 8.566619 5.081697 47 H 2.690422 4.481692 4.391621 9.421620 5.574945 48 H 3.434131 5.704589 5.400961 10.235591 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037596 9.080600 9.038033 7.930061 6.717721 27 C 8.707726 9.617749 9.376163 8.155202 7.068186 28 C 10.090594 11.001338 10.736284 9.493943 8.430753 29 C 10.847251 11.857695 11.719387 10.531994 9.387515 30 C 10.325625 11.435615 11.459811 10.366928 9.134055 31 C 8.970772 10.104163 10.188846 9.147707 7.883551 32 H 7.856346 8.302383 8.032837 7.270366 6.765221 33 H 9.090411 10.050058 10.099601 9.188379 8.133991 34 H 5.120948 6.012345 5.856927 4.738832 3.549827 35 H 6.800446 8.070158 8.399506 7.541861 6.166782 36 H 2.929409 4.249296 5.271603 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262536 9.057901 8.684973 7.412166 6.426449 42 H 11.924951 12.924541 12.757689 11.549906 10.427112 43 H 11.052802 12.215038 12.322641 11.275968 10.010499 44 H 7.097353 8.255518 8.567668 7.788488 6.551787 45 H 5.418695 6.521396 6.821670 6.100856 4.908236 46 H 6.437715 7.422974 7.300840 6.143237 4.914353 47 H 6.771941 7.925521 8.078733 7.113236 5.803313 48 H 7.827887 8.929392 8.929064 7.816119 6.534959 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649034 5.638970 6.474521 7.246100 7.254680 33 H 3.121882 3.604814 4.014634 4.035514 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048544 4.095295 36 H 7.295115 8.312035 9.598533 10.022271 9.203344 37 H 8.338222 9.149174 10.518457 11.160992 10.515027 38 H 10.059378 10.641803 12.027393 12.854198 12.386079 39 H 8.155155 8.195953 9.481299 10.612251 10.588796 40 H 5.896987 6.131475 7.471934 8.478041 8.316511 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974613 4.910839 4.965854 4.034610 45 H 3.459108 4.487518 5.711463 6.131350 5.425713 46 H 3.320583 3.653289 4.737906 5.443982 5.226280 47 H 4.006245 4.726045 5.640878 5.962962 5.409417 48 H 2.663619 3.188239 3.928231 4.239072 3.853192 31 32 33 34 35 31 C 0.000000 32 H 6.506823 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951910 4.910486 0.000000 35 H 2.824021 7.117038 4.795811 3.492952 0.000000 36 H 7.843571 8.688679 8.556280 5.241776 5.201964 37 H 9.137487 8.315085 9.275437 5.649704 6.813026 38 H 11.038944 9.057754 10.896021 7.036247 8.940051 39 H 9.446145 7.324184 9.455362 5.024244 8.080819 40 H 7.124809 6.403507 7.536305 2.762069 5.623165 41 H 3.368415 5.283117 4.149020 3.165932 4.518271 42 H 3.389596 8.032565 4.802503 6.928984 6.056089 43 H 2.135099 8.047870 4.126003 6.554352 4.566537 44 H 2.794038 5.150831 2.702175 3.633597 2.572184 45 H 4.099029 4.582079 3.798093 2.546473 3.019067 46 H 4.247928 7.379906 6.214277 2.662287 3.061599 47 H 4.429264 8.570762 6.827301 3.900319 2.516914 48 H 3.068384 7.874461 5.718095 3.756732 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309156 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815029 10.103622 7.350899 5.444921 42 H 11.085365 12.244302 13.926229 11.589039 9.497608 43 H 9.711228 11.158574 13.134056 11.550441 9.235037 44 H 6.035348 7.109103 9.065093 8.302741 6.104957 45 H 4.819079 5.519180 7.341715 6.673094 4.592418 46 H 5.809590 6.874464 8.449168 6.369758 4.033475 47 H 5.372386 6.959681 8.856041 7.531699 5.145091 48 H 6.701133 8.108010 9.919668 8.081818 5.695776 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965281 4.514080 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492366 6.400425 6.061847 4.762901 4.395576 47 H 4.894384 6.878345 5.989842 4.918715 4.817701 48 H 3.550521 5.137168 4.551636 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213646213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3351 930. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 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 -0.000000287 -0.000000996 -0.000000825 2 9 -0.000000003 -0.000000226 -0.000000192 3 9 0.000001009 0.000001372 0.000000520 4 8 0.000000209 0.000000319 0.000000202 5 7 -0.000000359 0.000000182 0.000000733 6 7 -0.000001000 0.000000537 0.000000396 7 7 -0.000000584 0.000000957 0.000001083 8 7 -0.000000155 -0.000000364 -0.000000276 9 7 -0.000000251 -0.000000105 0.000000068 10 6 -0.000000888 0.000000505 0.000001268 11 6 -0.000001216 0.000000204 0.000000962 12 6 -0.000000262 0.000000074 0.000000228 13 6 0.000000095 0.000000155 -0.000000037 14 6 0.000000235 -0.000000277 -0.000000417 15 6 0.000000817 -0.000000164 -0.000000578 16 6 0.000000391 -0.000000646 -0.000000361 17 6 -0.000000136 -0.000001068 -0.000000666 18 6 0.000000094 -0.000000670 -0.000000698 19 6 -0.000000147 -0.000000249 0.000000071 20 6 -0.000000140 -0.000000561 -0.000000321 21 6 -0.000000427 -0.000000770 -0.000000602 22 6 -0.000000543 -0.000000638 -0.000000268 23 6 -0.000000190 -0.000000317 -0.000000138 24 6 0.000000039 -0.000000027 -0.000000250 25 6 -0.000000021 -0.000000115 -0.000000182 26 6 0.000000330 0.000000335 0.000000030 27 6 0.000000430 0.000000779 0.000000423 28 6 0.000000715 0.000000948 0.000000480 29 6 0.000000631 0.000000846 0.000000229 30 6 0.000000291 0.000000423 0.000000200 31 6 0.000000278 0.000000126 0.000000106 32 1 -0.000000969 0.000000886 0.000001276 33 1 -0.000000636 0.000000518 0.000000691 34 1 0.000000178 0.000000208 -0.000000003 35 1 0.000000164 -0.000000482 -0.000000469 36 1 -0.000000384 -0.000001340 -0.000000848 37 1 -0.000000580 -0.000001119 -0.000000538 38 1 -0.000000635 -0.000000915 -0.000000318 39 1 0.000000275 0.000000235 0.000000085 40 1 0.000000309 0.000000030 -0.000000062 41 1 0.000000592 0.000000919 0.000000342 42 1 0.000000772 0.000001022 0.000000338 43 1 0.000000295 0.000000277 0.000000020 44 1 -0.000000527 -0.000000271 0.000000128 45 1 -0.000000572 -0.000000235 0.000000038 46 1 0.000000895 0.000000090 -0.000000491 47 1 0.000000923 -0.000000402 -0.000000865 48 1 0.000000945 0.000000012 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001372 RMS 0.000000566 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 0.000000066 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 36 Trust test= 0.00D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00265 0.00310 0.00368 0.00772 Eigenvalues --- 0.00936 0.00979 0.01362 0.01488 0.01628 Eigenvalues --- 0.01804 0.01881 0.02038 0.02072 0.02078 Eigenvalues --- 0.02139 0.02150 0.02181 0.02184 0.02192 Eigenvalues --- 0.02200 0.02212 0.02218 0.02231 0.02237 Eigenvalues --- 0.02244 0.02259 0.02268 0.02270 0.02388 Eigenvalues --- 0.02427 0.02491 0.02755 0.03161 0.04458 Eigenvalues --- 0.04704 0.04919 0.05195 0.05399 0.05563 Eigenvalues --- 0.05622 0.05936 0.06463 0.06889 0.07149 Eigenvalues --- 0.07407 0.08335 0.08860 0.09613 0.12714 Eigenvalues --- 0.14911 0.15500 0.15811 0.15909 0.15929 Eigenvalues --- 0.15996 0.15998 0.16000 0.16005 0.16009 Eigenvalues --- 0.16015 0.16095 0.16147 0.16658 0.18634 Eigenvalues --- 0.19171 0.19640 0.20913 0.21883 0.22010 Eigenvalues --- 0.22177 0.22928 0.23007 0.23406 0.23697 Eigenvalues --- 0.23896 0.24247 0.24656 0.24895 0.24974 Eigenvalues --- 0.25052 0.25140 0.25259 0.25836 0.26715 Eigenvalues --- 0.27854 0.29201 0.30117 0.30467 0.31066 Eigenvalues --- 0.33037 0.33406 0.33922 0.34443 0.34503 Eigenvalues --- 0.34588 0.34707 0.34796 0.35179 0.35331 Eigenvalues --- 0.35420 0.35444 0.35466 0.35495 0.35506 Eigenvalues --- 0.35771 0.35891 0.35966 0.36164 0.36278 Eigenvalues --- 0.39104 0.39587 0.41135 0.41875 0.42401 Eigenvalues --- 0.43330 0.44290 0.45185 0.45539 0.46621 Eigenvalues --- 0.46946 0.47082 0.47386 0.47683 0.47867 Eigenvalues --- 0.48132 0.48600 0.49788 0.50588 0.51820 Eigenvalues --- 0.53728 0.54112 0.54701 0.56239 0.59514 Eigenvalues --- 0.63560 0.65581 1.26524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.81034168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34475396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90431 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00001 0.00001 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10721 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00517 D11 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D12 -3.10432 -0.00000 0.00000 -0.00001 -0.00001 -3.10432 D13 0.04525 -0.00000 0.00000 -0.00001 -0.00001 0.04524 D14 -1.58357 0.00000 0.00000 0.00001 0.00001 -1.58355 D15 2.55361 0.00000 0.00000 0.00001 0.00001 2.55362 D16 0.51160 0.00000 0.00000 0.00001 0.00001 0.51162 D17 1.51154 0.00000 0.00000 0.00002 0.00002 1.51156 D18 -0.63448 0.00000 0.00000 0.00002 0.00002 -0.63446 D19 -2.67648 0.00000 0.00000 0.00002 0.00002 -2.67646 D20 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D22 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D23 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D24 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D25 3.13741 -0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00001 -0.00001 -3.12468 D28 0.01294 -0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.01880 D49 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D50 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06341 D51 -1.05967 0.00000 0.00000 -0.00000 -0.00000 -1.05967 D52 -2.11628 -0.00000 0.00000 -0.00000 -0.00000 -2.11629 D53 1.04382 -0.00000 0.00000 -0.00000 -0.00000 1.04382 D54 1.00294 -0.00000 0.00000 0.00000 0.00000 1.00295 D55 3.09919 -0.00000 0.00000 0.00000 0.00000 3.09920 D56 -1.09085 -0.00000 0.00000 0.00000 0.00000 -1.09085 D57 -1.13508 0.00000 0.00000 0.00000 0.00000 -1.13508 D58 0.96117 0.00000 0.00000 0.00000 0.00000 0.96117 D59 3.05431 0.00000 0.00000 0.00000 0.00000 3.05432 D60 3.08216 -0.00000 0.00000 0.00000 0.00000 3.08216 D61 -1.10478 -0.00000 0.00000 0.00000 0.00000 -1.10477 D62 0.98837 -0.00000 0.00000 0.00000 0.00000 0.98837 D63 2.35944 -0.00000 0.00000 -0.00002 -0.00002 2.35942 D64 -0.80837 -0.00000 0.00000 -0.00001 -0.00001 -0.80839 D65 -1.77614 -0.00000 0.00000 -0.00002 -0.00002 -1.77616 D66 1.33924 -0.00000 0.00000 -0.00001 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0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.190499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961770 7.972969 6.685673 2 9 0 -2.018492 10.802721 2.800187 3 9 0 2.366580 9.395227 -0.054845 4 8 0 1.083379 8.432580 4.455565 5 7 0 1.115328 11.190450 5.099053 6 7 0 2.097015 10.918151 5.982097 7 7 0 2.730041 12.575655 4.579142 8 7 0 -0.484680 7.382117 6.489044 9 7 0 3.758506 4.215858 11.982161 10 6 0 3.039206 11.773542 5.629296 11 6 0 1.511139 12.175297 4.271210 12 6 0 -0.112708 10.433345 5.106643 13 6 0 -0.057031 9.194293 4.172749 14 6 0 -1.349035 8.335050 4.371635 15 6 0 -1.352167 7.108862 3.451823 16 6 0 -1.469122 7.889807 5.802127 17 6 0 -2.181890 7.279907 8.045554 18 6 0 -0.861537 7.036549 7.767928 19 6 0 2.977797 4.698284 11.269393 20 6 0 0.125558 6.445499 8.681323 21 6 0 -0.111887 6.374208 10.061049 22 6 0 0.817392 5.800600 10.912233 23 6 0 2.015280 5.290109 10.393831 24 6 0 2.267848 5.364690 9.018325 25 6 0 1.329314 5.937615 8.175086 26 6 0 0.056488 9.651384 2.723854 27 6 0 1.173934 9.306751 1.963451 28 6 0 1.281484 9.742308 0.651786 29 6 0 0.308410 10.522356 0.047122 30 6 0 -0.810996 10.873870 0.793771 31 6 0 -0.916156 10.437335 2.103753 32 1 0 3.982961 11.823866 6.155269 33 1 0 0.886128 12.564639 3.479453 34 1 0 0.931542 8.013624 5.323167 35 1 0 -2.212457 8.963222 4.133943 36 1 0 -2.731941 7.071865 8.951964 37 1 0 -1.023995 6.787151 10.479761 38 1 0 0.627659 5.752052 11.979101 39 1 0 3.196178 4.971108 8.618305 40 1 0 1.519926 5.990299 7.109033 41 1 0 1.954618 8.701587 2.407151 42 1 0 0.428275 10.844596 -0.981049 43 1 0 -1.604699 11.481723 0.373489 44 1 0 -0.937383 11.088952 4.820663 45 1 0 -0.265814 10.108328 6.137467 46 1 0 -0.463402 6.500616 3.634179 47 1 0 -2.239511 6.496778 3.633174 48 1 0 -1.354673 7.415210 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898395 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641966 4.240218 4.787180 0.000000 5 N 5.430679 3.905886 5.599208 2.832127 0.000000 6 N 5.895796 5.203390 6.231905 3.088012 1.348192 7 N 7.617014 5.371829 5.632146 4.460027 2.190068 8 N 2.554162 5.259352 7.416521 2.774404 4.358383 9 N 9.345094 12.691301 13.177740 9.032536 10.149310 10 C 7.181364 5.875939 6.198248 4.045359 2.079052 11 C 6.595158 4.062778 5.212996 3.771591 1.346074 12 C 4.082149 3.014663 5.819408 2.420245 1.442685 13 C 4.030375 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001170 5.875670 2.435815 3.841293 15 C 3.714201 3.809621 5.599399 2.948154 5.045916 16 C 1.736539 4.218830 7.161217 2.936510 4.250640 17 C 1.714008 6.320664 9.527835 4.987851 5.903039 18 C 2.541483 6.340430 8.785209 4.086974 5.318439 19 C 8.186116 11.573872 12.274902 7.997627 9.148230 20 C 3.980876 7.626933 9.489137 4.766859 6.027178 21 C 4.697981 8.715904 10.844384 6.089910 7.023080 22 C 6.071660 9.943276 11.644661 6.977580 7.932988 23 C 6.761597 10.213894 11.231662 6.782814 7.978634 24 C 6.292320 9.306457 9.928615 5.624384 7.115369 25 C 4.977391 7.985399 8.986811 4.485551 6.090980 26 C 5.255756 2.374225 3.622611 2.353468 3.021827 27 C 6.417351 3.623484 2.346008 2.642538 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827120 3.615584 2.348804 4.939849 5.159407 30 C 6.910540 2.342822 3.606040 4.791377 4.727198 31 C 5.590316 1.354131 4.064713 3.680789 3.696747 32 H 7.958645 6.951025 6.861231 4.774661 3.120917 33 H 6.794821 3.464473 4.972743 4.250366 2.136359 34 H 4.125039 4.779873 5.735083 0.975352 3.190020 35 H 2.837851 2.280413 6.220945 3.353738 4.118997 36 H 2.449671 7.229984 10.607335 6.051927 6.827090 37 H 4.422243 8.722940 11.369960 6.590857 7.274459 38 H 6.770292 10.805732 12.693007 7.999782 8.783453 39 H 7.118044 9.749410 9.771622 5.811550 7.442801 40 H 4.918924 7.365186 7.976936 3.632658 5.589749 41 H 6.558010 4.511634 2.590806 2.242191 3.761008 42 H 8.860998 4.504018 2.591438 5.983624 6.128565 43 H 7.348242 2.553650 4.506439 5.760762 5.460251 44 H 4.157614 2.309339 6.128251 3.357542 2.073988 45 H 3.482594 3.832949 6.766294 2.730796 2.038835 46 H 4.209665 4.649942 5.476903 2.607621 5.160696 47 H 3.466777 4.391340 6.574083 3.932589 5.952672 48 H 4.608277 3.474730 4.879403 3.345546 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407457 6.399609 0.000000 9 N 9.147790 11.213770 7.629165 0.000000 10 C 1.320563 1.357126 5.695749 9.899236 0.000000 11 C 2.202454 1.319406 5.645942 11.307613 2.083457 12 C 2.425764 3.598468 3.370369 10.045705 3.464658 13 C 3.299293 4.400742 2.971883 10.016489 4.284943 14 C 4.597963 5.887670 2.477622 10.048623 5.715033 15 C 5.727986 6.915280 3.170476 10.356405 6.766446 16 C 4.681943 6.409823 1.303353 8.889253 5.953007 17 C 5.983620 8.011743 2.305145 7.757163 7.300062 18 C 5.197024 7.331405 1.377311 6.860091 6.498358 19 C 8.210848 10.337979 6.484091 1.162016 9.048411 20 C 5.583645 7.822407 2.460840 5.391210 6.796489 21 C 6.493421 8.751332 3.730157 4.830020 7.663069 22 C 7.220318 9.469299 4.874544 3.508035 8.277796 23 C 7.151568 9.348832 5.086615 2.591457 8.110741 24 C 6.331572 8.480448 4.247786 3.510869 7.290672 25 C 5.495844 7.678309 2.867036 4.833140 6.592634 26 C 4.047789 4.375082 4.429345 11.356326 4.673517 27 C 4.426986 4.466435 5.190010 11.531338 4.796115 28 C 5.519050 5.054731 6.539374 12.847361 5.656069 29 C 6.211255 5.533493 7.210301 13.932704 6.339036 30 C 5.947875 5.455644 6.688420 13.798172 6.246261 31 C 4.934769 4.898441 5.362025 12.575460 5.464412 32 H 2.099310 2.149225 6.308752 9.585658 1.081598 33 H 3.231160 2.146964 6.147787 12.257599 3.143788 34 H 3.198248 4.959869 1.940040 8.170493 4.321220 35 H 5.080253 6.138091 3.321387 10.944606 6.141168 36 H 6.850755 8.902052 3.348495 7.711341 8.151812 37 H 6.858195 9.078374 4.070708 5.633922 8.056097 38 H 8.050568 10.283043 5.833964 3.487421 9.077110 39 H 6.597353 8.623297 4.888295 3.493156 7.431818 40 H 5.087902 7.157628 2.517933 5.648651 6.159849 41 H 4.208762 4.508573 4.934878 10.726444 4.582080 42 H 7.160692 6.261823 8.283993 14.935710 7.167745 43 H 6.743647 6.137929 7.447229 14.707754 7.019581 44 H 3.253563 3.964672 4.090118 10.980795 4.115314 45 H 2.502582 4.182252 2.757487 9.223709 3.735550 46 H 5.619881 6.927996 2.987934 9.629820 6.637206 47 H 6.623552 7.908480 3.466879 10.530166 7.726163 48 H 6.082399 6.931899 4.177890 11.320034 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523732 0.000000 13 C 3.369753 1.552580 0.000000 14 C 4.789382 2.543930 1.564331 0.000000 15 C 5.876962 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200624 4.781515 4.814408 3.912116 4.671195 18 C 6.653072 4.379659 4.269474 3.668592 4.344504 19 C 10.345597 8.967811 8.932336 8.917769 9.256018 20 C 7.362033 5.360786 5.283602 4.931353 5.474614 21 C 8.355183 6.404899 6.529009 6.143685 6.764605 22 C 9.231535 7.485471 7.596210 7.341407 7.878848 23 C 9.227484 7.676950 7.631447 7.540366 7.927108 24 C 8.336192 6.830781 6.599283 6.595196 6.865319 25 C 7.360841 5.630839 5.342902 5.233306 5.556202 26 C 3.298554 2.513518 1.523521 2.534446 2.996442 27 C 3.697027 3.578311 2.531584 3.620625 3.664308 28 C 4.367197 4.718798 3.806458 4.768363 4.659545 29 C 4.692727 5.077796 4.349494 5.121801 5.099161 30 C 4.379338 4.391188 3.847978 4.419978 4.640409 31 C 3.689193 3.108520 2.562030 3.122544 3.617476 32 H 3.127793 4.450581 5.212156 6.616901 7.616002 33 H 1.081251 2.861439 3.567834 4.866350 5.897137 34 H 4.331520 2.644312 1.922164 2.491939 3.088018 35 H 4.919495 2.741597 2.168124 1.093890 2.155003 36 H 8.121466 5.739898 5.873734 4.948483 5.670688 37 H 8.602623 6.557101 6.819659 6.309583 7.042948 38 H 10.072249 8.348253 8.559028 8.273617 8.858619 39 H 8.581197 7.288108 6.941298 7.071723 7.207633 40 H 6.804963 5.139622 4.623217 4.606750 4.782812 41 H 3.967121 3.815766 2.721549 3.861045 3.816142 42 H 5.525358 6.125503 5.433292 6.173159 6.064325 43 H 5.038026 5.072265 4.697019 5.094319 5.353674 44 H 2.734466 1.091648 2.187360 2.820471 4.229289 45 H 3.303459 1.091639 2.176962 2.726911 4.170089 46 H 6.042071 4.213963 2.776885 2.166411 1.092301 47 H 6.835206 4.710728 3.511545 2.171984 1.093121 48 H 5.861909 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609106 5.698089 0.000000 20 C 3.594273 2.534710 1.469009 4.229200 0.000000 21 C 4.719909 3.027775 2.501814 3.716849 1.401822 22 C 5.975459 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204799 4.268664 1.429442 2.799760 24 C 5.539413 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761261 2.484605 3.718625 1.401161 26 C 3.860882 6.241373 5.755243 10.300169 6.765642 27 C 4.871233 7.236134 6.556593 10.540040 7.376697 28 C 6.125652 8.527965 7.909055 11.876583 8.756631 29 C 6.573433 8.982760 8.551636 12.922260 9.550059 30 C 5.866975 8.208793 7.960306 12.737012 9.094014 31 C 4.524781 6.846637 6.606907 11.493848 7.764301 32 H 6.732514 7.888355 6.999161 8.828281 7.084303 33 H 5.726785 7.628264 7.211459 11.266667 8.067329 34 H 2.451106 4.200380 3.185384 7.108885 3.792867 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213956 6.603444 2.937836 37 H 4.826411 2.740236 2.728118 4.582709 2.161614 38 H 6.864510 5.069586 4.647754 2.671565 3.407097 39 H 6.181802 5.880664 4.631872 2.674021 3.406832 40 H 3.774989 4.030336 2.683310 4.593831 2.150248 41 H 4.889463 7.136068 6.280209 9.778173 6.913800 42 H 7.638219 10.049853 9.628575 13.940967 10.620977 43 H 6.510788 8.766356 8.659653 13.628464 9.868001 44 H 3.388296 5.143690 5.011397 9.887133 6.131574 45 H 2.546023 3.913069 3.528331 8.131805 4.476683 46 H 2.764294 4.797992 4.187316 8.566606 5.081690 47 H 2.690425 4.481708 4.391623 9.421609 5.574943 48 H 3.434131 5.704597 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037578 9.080587 9.038038 7.930084 6.717745 27 C 8.707711 9.617739 9.376171 8.155228 7.068212 28 C 10.090580 11.001328 10.736292 9.493968 8.430778 29 C 10.847235 11.857684 11.719393 10.532018 9.387539 30 C 10.325607 11.435602 11.459816 10.366950 9.134076 31 C 8.970753 10.104149 10.188849 9.147728 7.883572 32 H 7.856315 8.302365 8.032880 7.270466 6.765313 33 H 9.090372 10.050032 10.099623 9.188445 8.134053 34 H 5.120933 6.012334 5.856932 4.738857 3.549856 35 H 6.800439 8.070154 8.399507 7.541868 6.166789 36 H 2.929416 4.249298 5.271598 5.283630 4.287640 37 H 1.085257 2.133312 3.389057 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262523 9.057893 8.684982 7.412194 6.426478 42 H 11.924935 12.924530 12.757696 11.549931 10.427135 43 H 11.052783 12.215023 12.322645 11.275988 10.010518 44 H 7.097316 8.255490 8.567672 7.788521 6.551820 45 H 5.418657 6.521368 6.821675 6.100893 4.908276 46 H 6.437716 7.422972 7.300827 6.143214 4.914329 47 H 6.771955 7.925529 8.078724 7.113211 5.803287 48 H 7.827888 8.929390 8.929054 7.816103 6.534944 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380416 2.724131 2.395103 1.384801 32 H 5.649025 5.638957 6.474503 7.246082 7.254666 33 H 3.121904 3.604847 4.014668 4.035539 3.598863 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048541 4.095292 36 H 7.295109 8.312033 9.598532 10.022267 9.203336 37 H 8.338187 9.149142 10.518426 11.160959 10.514991 38 H 10.059356 10.641783 12.027373 12.854176 12.386055 39 H 8.155194 8.195996 9.481341 10.612291 10.588833 40 H 5.897033 6.131523 7.471979 8.478083 8.316550 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459108 4.487516 5.711462 6.131350 5.425713 46 H 3.320590 3.653299 4.737917 5.443993 5.226289 47 H 4.006247 4.726048 5.640881 5.962964 5.409418 48 H 2.663621 3.188240 3.928233 4.239077 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109052 4.159219 0.000000 34 H 4.433170 4.951918 4.910507 0.000000 35 H 2.824018 7.117039 4.795809 3.492953 0.000000 36 H 7.843562 8.688667 8.556247 5.241774 5.201964 37 H 9.137450 8.315007 9.275357 5.649674 6.813012 38 H 11.038920 9.057704 10.895970 7.036229 8.940044 39 H 9.446181 7.324334 9.455466 5.024283 8.080830 40 H 7.124848 6.403649 7.536411 2.762129 5.623177 41 H 3.368414 5.283104 4.149056 3.165932 4.518271 42 H 3.389596 8.032546 4.802526 6.928984 6.056086 43 H 2.135099 8.047855 4.126007 6.554352 4.566533 44 H 2.794039 5.150831 2.702164 3.633598 2.572183 45 H 4.099029 4.582083 3.798088 2.546474 3.019072 46 H 4.247935 7.379907 6.214301 2.662281 3.061599 47 H 4.429265 8.570764 6.827311 3.900317 2.516912 48 H 3.068389 7.874455 5.718114 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309178 0.000000 38 H 4.710879 2.459149 0.000000 39 H 6.298182 4.957105 4.301408 0.000000 40 H 4.758630 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.815000 10.103604 7.350945 5.444973 42 H 11.085361 12.244269 13.926208 11.589079 9.497649 43 H 9.711218 11.158537 13.134031 11.550477 9.235073 44 H 6.035319 7.109035 9.065048 8.302796 6.105020 45 H 4.819054 5.519109 7.341670 6.673153 4.592491 46 H 5.809599 6.874471 8.449170 6.369727 4.033438 47 H 5.372406 6.959709 8.856059 7.531661 5.145044 48 H 6.701144 8.108014 9.919669 8.081797 5.695754 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514081 0.000000 45 H 4.563386 7.190071 6.074723 1.773866 0.000000 46 H 3.492376 6.400436 6.061855 4.762901 4.395574 47 H 4.894388 6.878348 5.989842 4.918712 4.817702 48 H 3.550519 5.137172 4.551643 4.417716 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210085309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000023 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2246 832. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2600 447. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000017 -0.000001159 -0.000000685 2 9 -0.000000080 -0.000000200 -0.000000157 3 9 0.000000902 0.000001382 0.000000600 4 8 0.000000479 0.000000494 -0.000000295 5 7 -0.000000991 0.000000591 0.000000386 6 7 -0.000000399 0.000000102 0.000001237 7 7 -0.000001227 0.000000562 0.000001164 8 7 0.000000183 -0.000000359 -0.000000541 9 7 -0.000000303 -0.000000061 0.000000022 10 6 -0.000000882 0.000000915 0.000000840 11 6 -0.000000231 0.000000648 0.000000581 12 6 -0.000000503 -0.000000348 0.000000039 13 6 -0.000000113 0.000000254 0.000000038 14 6 0.000000344 -0.000000396 -0.000000468 15 6 0.000000762 -0.000000097 -0.000000492 16 6 -0.000000063 -0.000000372 -0.000000578 17 6 -0.000000282 -0.000000971 -0.000000874 18 6 -0.000000262 -0.000000744 -0.000000050 19 6 -0.000000138 -0.000000251 0.000000066 20 6 -0.000000127 -0.000000538 -0.000000469 21 6 -0.000000397 -0.000000874 -0.000000382 22 6 -0.000000356 -0.000000780 -0.000000361 23 6 -0.000000296 -0.000000265 -0.000000155 24 6 0.000000080 -0.000000023 0.000000048 25 6 0.000000120 -0.000000129 -0.000000142 26 6 0.000000346 0.000000247 0.000000279 27 6 0.000000689 0.000000718 0.000000188 28 6 0.000000553 0.000001122 0.000000287 29 6 0.000000738 0.000000725 0.000000370 30 6 0.000000464 0.000000396 0.000000061 31 6 0.000000027 0.000000396 -0.000000116 32 1 -0.000001049 0.000000822 0.000001300 33 1 -0.000000626 0.000000393 0.000000837 34 1 0.000000082 -0.000000048 0.000000467 35 1 0.000000156 -0.000000431 -0.000000454 36 1 -0.000000339 -0.000001333 -0.000000924 37 1 -0.000000644 -0.000001140 -0.000000541 38 1 -0.000000654 -0.000000934 -0.000000397 39 1 0.000000271 0.000000292 0.000000069 40 1 0.000000349 0.000000079 -0.000000229 41 1 0.000000637 0.000000848 0.000000420 42 1 0.000000748 0.000000989 0.000000451 43 1 0.000000320 0.000000250 0.000000064 44 1 -0.000000574 -0.000000193 0.000000118 45 1 -0.000000544 -0.000000290 0.000000264 46 1 0.000000974 0.000000057 -0.000000483 47 1 0.000000924 -0.000000398 -0.000000859 48 1 0.000000949 0.000000055 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000083 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 37 DE= -2.27D-11 DEPred=-2.19D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00227 0.00272 0.00307 0.00356 0.00768 Eigenvalues --- 0.00914 0.00991 0.01306 0.01527 0.01629 Eigenvalues --- 0.01803 0.01878 0.02041 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02184 0.02191 Eigenvalues --- 0.02204 0.02212 0.02218 0.02229 0.02238 Eigenvalues --- 0.02243 0.02259 0.02266 0.02271 0.02394 Eigenvalues --- 0.02403 0.02490 0.02751 0.03148 0.04442 Eigenvalues --- 0.04697 0.04857 0.05198 0.05443 0.05563 Eigenvalues --- 0.05621 0.05968 0.06484 0.06895 0.07279 Eigenvalues --- 0.07520 0.08337 0.08854 0.09613 0.12715 Eigenvalues --- 0.14790 0.15587 0.15747 0.15920 0.15926 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16016 0.16094 0.16132 0.16646 0.18697 Eigenvalues --- 0.19139 0.19667 0.20829 0.21490 0.21977 Eigenvalues --- 0.22217 0.22862 0.22982 0.23421 0.23703 Eigenvalues --- 0.23896 0.24343 0.24646 0.24911 0.24972 Eigenvalues --- 0.25053 0.25108 0.25253 0.25835 0.26787 Eigenvalues --- 0.27855 0.29206 0.30186 0.30492 0.31065 Eigenvalues --- 0.33114 0.33425 0.33841 0.34450 0.34509 Eigenvalues --- 0.34596 0.34709 0.34797 0.35287 0.35333 Eigenvalues --- 0.35421 0.35452 0.35476 0.35504 0.35518 Eigenvalues --- 0.35775 0.35892 0.35968 0.36202 0.36339 Eigenvalues --- 0.39119 0.39613 0.41128 0.41878 0.42386 Eigenvalues --- 0.43069 0.44577 0.44947 0.45542 0.46609 Eigenvalues --- 0.46902 0.47033 0.47308 0.47720 0.47926 Eigenvalues --- 0.48143 0.48666 0.49660 0.50639 0.52142 Eigenvalues --- 0.53528 0.54139 0.54536 0.56111 0.59350 Eigenvalues --- 0.63178 0.65150 1.26506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.43899077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27320571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90431 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 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2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.419727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972957 6.685673 2 9 0 -2.018488 10.802735 2.800190 3 9 0 2.366565 9.395202 -0.054851 4 8 0 1.083372 8.432579 4.455566 5 7 0 1.115343 11.190445 5.099050 6 7 0 2.097019 10.918150 5.982107 7 7 0 2.730075 12.575623 4.579127 8 7 0 -0.484684 7.382131 6.489051 9 7 0 3.758520 4.215882 11.982161 10 6 0 3.039222 11.773526 5.629299 11 6 0 1.511172 12.175272 4.271191 12 6 0 -0.112700 10.433351 5.106642 13 6 0 -0.057034 9.194297 4.172751 14 6 0 -1.349043 8.335062 4.371642 15 6 0 -1.352187 7.108876 3.451827 16 6 0 -1.469128 7.889816 5.802133 17 6 0 -2.181900 7.279891 8.045552 18 6 0 -0.861543 7.036548 7.767931 19 6 0 2.977807 4.698302 11.269392 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111917 6.374148 10.061043 22 6 0 0.817366 5.800546 10.912226 23 6 0 2.015286 5.290122 10.393831 24 6 0 2.267881 5.364764 9.018334 25 6 0 1.329342 5.937683 8.175096 26 6 0 0.056483 9.651384 2.723854 27 6 0 1.173925 9.306740 1.963449 28 6 0 1.281474 9.742293 0.651782 29 6 0 0.308405 10.522347 0.047120 30 6 0 -0.810997 10.873871 0.793771 31 6 0 -0.916157 10.437340 2.103754 32 1 0 3.982973 11.823849 6.155278 33 1 0 0.886172 12.564606 3.479422 34 1 0 0.931534 8.013625 5.323169 35 1 0 -2.212461 8.963241 4.133954 36 1 0 -2.731955 7.071840 8.951958 37 1 0 -1.024051 6.787037 10.479752 38 1 0 0.627611 5.751948 11.979088 39 1 0 3.196235 4.971235 8.618319 40 1 0 1.519976 5.990413 7.109049 41 1 0 1.954605 8.701571 2.407148 42 1 0 0.428270 10.844584 -0.981053 43 1 0 -1.604696 11.481729 0.373490 44 1 0 -0.937372 11.088964 4.820664 45 1 0 -0.265807 10.108336 6.137467 46 1 0 -0.463422 6.500626 3.634177 47 1 0 -2.239532 6.496795 3.633184 48 1 0 -1.354698 7.415225 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898410 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641970 4.240218 4.787180 0.000000 5 N 5.430702 3.905890 5.599210 2.832123 0.000000 6 N 5.895813 5.203395 6.231925 3.088021 1.348192 7 N 7.617039 5.371835 5.632138 4.460012 2.190068 8 N 2.554161 5.259353 7.416517 2.774401 4.358377 9 N 9.345096 12.691298 13.177729 9.032529 10.149292 10 C 7.181383 5.875945 6.198262 4.045358 2.079052 11 C 6.595185 4.062783 5.212977 3.771573 1.346074 12 C 4.082172 3.014664 5.819410 2.420244 1.442685 13 C 4.030384 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714187 3.809618 5.599392 2.948157 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250643 17 C 1.714008 6.320677 9.527834 4.987855 5.903060 18 C 2.541483 6.340437 8.785207 4.086975 5.318446 19 C 8.186118 11.573870 12.274892 7.997620 9.148214 20 C 3.980877 7.626937 9.489133 4.766858 6.027178 21 C 4.697981 8.715927 10.844398 6.089929 7.023123 22 C 6.071660 9.943294 11.644670 6.977594 7.933021 23 C 6.761599 10.213894 11.231654 6.782809 7.978623 24 C 6.292323 9.306439 9.928588 5.624358 7.115314 25 C 4.977393 7.985381 8.986784 4.485522 6.090925 26 C 5.255763 2.374225 3.622611 2.353468 3.021829 27 C 6.417354 3.623484 2.346008 2.642537 3.658384 28 C 7.585749 4.077983 1.340607 4.027824 4.680057 29 C 7.827125 3.615584 2.348804 4.939848 5.159409 30 C 6.910549 2.342822 3.606040 4.791377 4.727202 31 C 5.590326 1.354131 4.064713 3.680789 3.696750 32 H 7.958660 6.951031 6.861254 4.774664 3.120917 33 H 6.794852 3.464477 4.972703 4.250340 2.136359 34 H 4.125041 4.779874 5.735082 0.975352 3.190016 35 H 2.837854 2.280415 6.220945 3.353738 4.118996 36 H 2.449669 7.229998 10.607334 6.051931 6.827116 37 H 4.422243 8.722982 11.369990 6.590893 7.274543 38 H 6.770291 10.805760 12.693028 7.999805 8.783510 39 H 7.118047 9.749378 9.771577 5.811506 7.442711 40 H 4.918929 7.365150 7.976889 3.632598 5.589647 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861003 4.504017 2.591438 5.983624 6.128568 43 H 7.348253 2.553651 4.506438 5.760762 5.460254 44 H 4.157642 2.309341 6.128253 3.357542 2.073990 45 H 3.482620 3.832950 6.766295 2.730795 2.038834 46 H 4.209653 4.649937 5.476890 2.607622 5.160693 47 H 3.466755 4.391339 6.574077 3.932590 5.952671 48 H 4.608264 3.474723 4.879401 3.345552 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407450 6.399597 0.000000 9 N 9.147767 11.213736 7.629165 0.000000 10 C 1.320563 1.357126 5.695738 9.899203 0.000000 11 C 2.202454 1.319406 5.645932 11.307587 2.083457 12 C 2.425764 3.598468 3.370366 10.045697 3.464658 13 C 3.299300 4.400737 2.971881 10.016483 4.284945 14 C 4.597965 5.887666 2.477623 10.048624 5.715033 15 C 5.727993 6.915272 3.170482 10.356414 6.766447 16 C 4.681944 6.409823 1.303354 8.889254 5.953007 17 C 5.983635 8.011765 2.305145 7.757166 7.300079 18 C 5.197028 7.331408 1.377311 6.860093 6.498359 19 C 8.210827 10.337949 6.484091 1.162016 9.048382 20 C 5.583641 7.822400 2.460840 5.391211 6.796482 21 C 6.493464 8.751378 3.730162 4.830020 7.663114 22 C 7.220351 9.469333 4.874548 3.508034 8.277829 23 C 7.151552 9.348809 5.086615 2.591456 8.110717 24 C 6.331506 8.480369 4.247782 3.510869 7.290594 25 C 5.495778 7.678234 2.867031 4.833141 6.592559 26 C 4.047801 4.375078 4.429343 11.356320 4.673524 27 C 4.427003 4.466427 5.190007 11.531329 4.796125 28 C 5.519068 5.054725 6.539372 12.847352 5.656081 29 C 6.211270 5.533491 7.210300 13.932695 6.339048 30 C 5.947886 5.455646 6.688419 13.798166 6.246270 31 C 4.934778 4.898442 5.362025 12.575455 5.464420 32 H 2.099310 2.149225 6.308741 9.585619 1.081598 33 H 3.231160 2.146963 6.147777 12.257575 3.143788 34 H 3.198253 4.959856 1.940036 8.170488 4.321217 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850774 8.902081 3.348495 7.711348 8.151834 37 H 6.858279 9.078467 4.070719 5.633920 8.056188 38 H 8.050626 10.283108 5.833969 3.487420 9.077174 39 H 6.597249 8.623171 4.888288 3.493158 7.431693 40 H 5.087786 7.157501 2.517923 5.648651 6.159721 41 H 4.208781 4.508561 4.934874 10.726434 4.582090 42 H 7.160707 6.261821 8.283992 14.935701 7.167758 43 H 6.743656 6.137934 7.447230 14.707749 7.019590 44 H 3.253560 3.964677 4.090117 10.980788 4.115314 45 H 2.502575 4.182252 2.757483 9.223701 3.735546 46 H 5.619889 6.927982 2.987944 9.629833 6.637205 47 H 6.623556 7.908473 3.466884 10.530176 7.726163 48 H 6.082409 6.931892 4.177896 11.320045 6.979334 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552581 0.000000 14 C 4.789377 2.543931 1.564330 0.000000 15 C 5.876951 3.914955 2.558541 1.532841 0.000000 16 C 5.439770 2.965328 2.520033 1.502987 2.479412 17 C 7.200648 4.781536 4.814415 3.912116 4.671186 18 C 6.653079 4.379668 4.269477 3.668593 4.344504 19 C 10.345575 8.967804 8.932331 8.917769 9.256027 20 C 7.362031 5.360790 5.283603 4.931354 5.474617 21 C 8.355229 6.404937 6.529030 6.143692 6.764601 22 C 9.231568 7.485500 7.596225 7.341412 7.878847 23 C 9.227467 7.676946 7.631443 7.540367 7.927115 24 C 8.336126 6.830745 6.599259 6.595192 6.865334 25 C 7.360778 5.630801 5.342877 5.233300 5.556217 26 C 3.298542 2.513519 1.523522 2.534445 2.996439 27 C 3.697010 3.578313 2.531584 3.620624 3.664303 28 C 4.367181 4.718799 3.806459 4.768362 4.659539 29 C 4.692716 5.077797 4.349494 5.121800 5.099155 30 C 4.379334 4.391189 3.847979 4.419979 4.640403 31 C 3.689189 3.108521 2.562031 3.122544 3.617472 32 H 3.127792 4.450580 5.212160 6.616901 7.616006 33 H 1.081251 2.861440 3.567818 4.866342 5.897118 34 H 4.331506 2.644311 1.922164 2.491938 3.088021 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121498 5.739922 5.873742 4.948482 5.670676 37 H 8.602713 6.557170 6.819698 6.309597 7.042938 38 H 10.072311 8.348299 8.559053 8.273625 8.858613 39 H 8.581090 7.288047 6.941259 7.071715 7.207655 40 H 6.804851 5.139549 4.623167 4.606739 4.782839 41 H 3.967100 3.815768 2.721548 3.861043 3.816137 42 H 5.525348 6.125504 5.433292 6.173158 6.064319 43 H 5.038026 5.072266 4.697020 5.094320 5.353669 44 H 2.734475 1.091648 2.187361 2.820473 4.229289 45 H 3.303463 1.091639 2.176962 2.726910 4.170090 46 H 6.042054 4.213963 2.776882 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861898 4.238157 2.825150 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423042 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241379 5.755246 10.300164 6.765642 27 C 4.871232 7.236135 6.556593 10.540032 7.376695 28 C 6.125651 8.527967 7.909055 11.876575 8.756629 29 C 6.573433 8.982764 8.551637 12.922252 9.550058 30 C 5.866977 8.208801 7.960309 12.737007 9.094015 31 C 4.524784 6.846646 6.606911 11.493844 7.764302 32 H 6.732513 7.888368 6.999160 8.828246 7.084294 33 H 5.726787 7.628291 7.211466 11.266646 8.067328 34 H 2.451104 4.200382 3.185384 7.108880 3.792866 35 H 2.118398 4.258545 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213957 6.603451 2.937840 37 H 4.826420 2.740228 2.728120 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593831 2.150249 41 H 4.889460 7.136067 6.280206 9.778163 6.913796 42 H 7.638219 10.049857 9.628576 13.940958 10.620975 43 H 6.510791 8.766365 8.659658 13.628460 9.868004 44 H 3.388303 5.143714 5.011408 9.887127 6.131580 45 H 2.546028 3.913094 3.528342 8.131799 4.476688 46 H 2.764295 4.797984 4.187319 8.566618 5.081696 47 H 2.690422 4.481691 4.391619 9.421618 5.574943 48 H 3.434131 5.704589 5.400961 10.235590 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401527 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037598 9.080602 9.038034 7.930061 6.717721 27 C 8.707727 9.617751 9.376164 8.155202 7.068186 28 C 10.090596 11.001339 10.736285 9.493943 8.430753 29 C 10.847252 11.857697 11.719388 10.531994 9.387515 30 C 10.325627 11.435617 11.459812 10.366928 9.134055 31 C 8.970774 10.104165 10.188847 9.147708 7.883551 32 H 7.856358 8.302397 8.032852 7.270379 6.765232 33 H 9.090417 10.050066 10.099607 9.188383 8.133994 34 H 5.120950 6.012346 5.856928 4.738833 3.549827 35 H 6.800447 8.070159 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262537 9.057903 8.684974 7.412166 6.426449 42 H 11.924952 12.924542 12.757690 11.549906 10.427112 43 H 11.052804 12.215040 12.322642 11.275968 10.010499 44 H 7.097355 8.255520 8.567669 7.788488 6.551786 45 H 5.418698 6.521399 6.821672 6.100856 4.908235 46 H 6.437714 7.422973 7.300838 6.143236 4.914351 47 H 6.771939 7.925518 8.078730 7.113235 5.803312 48 H 7.827887 8.929391 8.929063 7.816118 6.534958 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649035 5.638973 6.474523 7.246100 7.254679 33 H 3.121879 3.604811 4.014631 4.035509 3.598846 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295116 8.312035 9.598534 10.022272 9.203344 37 H 8.338225 9.149176 10.518459 11.160994 10.515030 38 H 10.059381 10.641806 12.027396 12.854200 12.386081 39 H 8.155155 8.195953 9.481298 10.612250 10.588795 40 H 5.896987 6.131474 7.471933 8.478040 8.316510 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965857 4.034613 45 H 3.459109 4.487517 5.711463 6.131350 5.425714 46 H 3.320582 3.653288 4.737905 5.443981 5.226279 47 H 4.006245 4.726044 5.640877 5.962961 5.409416 48 H 2.663619 3.188238 3.928230 4.239071 3.853191 31 32 33 34 35 31 C 0.000000 32 H 6.506822 0.000000 33 H 3.109037 4.159219 0.000000 34 H 4.433170 4.951918 4.910487 0.000000 35 H 2.824020 7.117039 4.795808 3.492951 0.000000 36 H 7.843572 8.688686 8.556283 5.241776 5.201965 37 H 9.137489 8.315097 9.275445 5.649706 6.813027 38 H 11.038947 9.057769 10.896030 7.036250 8.940053 39 H 9.446144 7.324196 9.455365 5.024243 8.080819 40 H 7.124808 6.403515 7.536306 2.762068 5.623165 41 H 3.368414 5.283122 4.149019 3.165931 4.518271 42 H 3.389596 8.032565 4.802498 6.928984 6.056088 43 H 2.135099 8.047868 4.125998 6.554352 4.566536 44 H 2.794041 5.150830 2.702177 3.633598 2.572183 45 H 4.099030 4.582077 3.798094 2.546472 3.019068 46 H 4.247927 7.379911 6.214274 2.662285 3.061599 47 H 4.429263 8.570766 6.827298 3.900318 2.516914 48 H 3.068383 7.874464 5.718091 3.756731 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309156 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298197 4.957104 4.301408 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213063 8.815031 10.103624 7.350898 5.444920 42 H 11.085365 12.244304 13.926232 11.589038 9.497607 43 H 9.711229 11.158577 13.134059 11.550441 9.235036 44 H 6.035346 7.109105 9.065095 8.302741 6.104956 45 H 4.819082 5.519185 7.341719 6.673093 4.592416 46 H 5.809589 6.874462 8.449166 6.369756 4.033475 47 H 5.372385 6.959679 8.856038 7.531697 5.145091 48 H 6.701132 8.108009 9.919667 8.081817 5.695776 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459622 5.965284 4.514083 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492365 6.400424 6.061846 4.762901 4.395576 47 H 4.894383 6.878344 5.989841 4.918714 4.817702 48 H 3.550520 5.137166 4.551635 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211253015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000028 -0.000011 0.000017 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3137 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3352 930. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000302 -0.000001080 -0.000000802 2 9 0.000000068 -0.000000253 -0.000000219 3 9 0.000001110 0.000001334 0.000000452 4 8 0.000000514 0.000000241 -0.000000087 5 7 -0.000000948 0.000000439 0.000000247 6 7 -0.000000601 0.000000530 0.000000858 7 7 -0.000000776 0.000000749 0.000001184 8 7 -0.000000119 -0.000000289 -0.000000462 9 7 -0.000000235 -0.000000095 0.000000063 10 6 -0.000000679 0.000000655 0.000001042 11 6 -0.000000932 0.000000235 0.000001098 12 6 -0.000000303 -0.000000436 -0.000000006 13 6 -0.000000155 0.000000630 0.000000055 14 6 0.000000319 -0.000000299 -0.000000468 15 6 0.000000813 -0.000000236 -0.000000499 16 6 0.000000311 -0.000000616 -0.000000408 17 6 -0.000000123 -0.000000901 -0.000000923 18 6 -0.000000104 -0.000000873 -0.000000244 19 6 -0.000000293 -0.000000196 -0.000000032 20 6 -0.000000105 -0.000000522 -0.000000312 21 6 -0.000000435 -0.000000802 -0.000000661 22 6 -0.000000193 -0.000000783 -0.000000368 23 6 -0.000000295 -0.000000254 -0.000000075 24 6 -0.000000042 -0.000000025 -0.000000073 25 6 0.000000136 -0.000000184 -0.000000107 26 6 0.000000380 0.000000241 0.000000073 27 6 0.000000533 0.000000738 0.000000399 28 6 0.000000492 0.000001046 0.000000596 29 6 0.000000729 0.000000793 0.000000165 30 6 0.000000320 0.000000404 0.000000205 31 6 0.000000075 0.000000310 0.000000113 32 1 -0.000000987 0.000000869 0.000001297 33 1 -0.000000665 0.000000501 0.000000746 34 1 0.000000112 0.000000116 0.000000281 35 1 0.000000131 -0.000000468 -0.000000456 36 1 -0.000000299 -0.000001351 -0.000000836 37 1 -0.000000603 -0.000001096 -0.000000560 38 1 -0.000000634 -0.000000908 -0.000000370 39 1 0.000000226 0.000000266 0.000000109 40 1 0.000000269 0.000000055 -0.000000114 41 1 0.000000601 0.000000923 0.000000346 42 1 0.000000764 0.000001015 0.000000365 43 1 0.000000290 0.000000271 0.000000052 44 1 -0.000000533 -0.000000215 0.000000057 45 1 -0.000000579 -0.000000202 0.000000149 46 1 0.000000899 0.000000093 -0.000000519 47 1 0.000000891 -0.000000409 -0.000000862 48 1 0.000000958 0.000000041 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001351 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000073 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 DE= 1.36D-11 DEPred=-2.42D-11 R=-5.64D-01 Trust test=-5.64D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00232 0.00265 0.00310 0.00365 0.00771 Eigenvalues --- 0.00923 0.00981 0.01359 0.01501 0.01630 Eigenvalues --- 0.01804 0.01881 0.02042 0.02073 0.02078 Eigenvalues --- 0.02139 0.02150 0.02181 0.02184 0.02192 Eigenvalues --- 0.02203 0.02212 0.02218 0.02234 0.02238 Eigenvalues --- 0.02245 0.02259 0.02268 0.02271 0.02392 Eigenvalues --- 0.02433 0.02490 0.02763 0.03157 0.04490 Eigenvalues --- 0.04715 0.04897 0.05191 0.05423 0.05562 Eigenvalues --- 0.05625 0.05940 0.06460 0.06869 0.07179 Eigenvalues --- 0.07429 0.08338 0.08863 0.09626 0.12708 Eigenvalues --- 0.14857 0.15506 0.15807 0.15919 0.15929 Eigenvalues --- 0.15995 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16014 0.16097 0.16131 0.16696 0.18658 Eigenvalues --- 0.19194 0.19709 0.20897 0.21903 0.22028 Eigenvalues --- 0.22178 0.22930 0.22986 0.23437 0.23716 Eigenvalues --- 0.23897 0.24396 0.24621 0.24892 0.24963 Eigenvalues --- 0.25014 0.25125 0.25224 0.25831 0.26771 Eigenvalues --- 0.27955 0.29214 0.30132 0.30447 0.31091 Eigenvalues --- 0.33104 0.33372 0.33911 0.34450 0.34509 Eigenvalues --- 0.34614 0.34718 0.34797 0.35196 0.35334 Eigenvalues --- 0.35420 0.35457 0.35470 0.35502 0.35508 Eigenvalues --- 0.35761 0.35889 0.35968 0.36139 0.36324 Eigenvalues --- 0.39182 0.39568 0.41096 0.41831 0.42411 Eigenvalues --- 0.43229 0.44529 0.45481 0.45609 0.46663 Eigenvalues --- 0.46934 0.47045 0.47291 0.47646 0.47865 Eigenvalues --- 0.48137 0.48605 0.49623 0.50530 0.52523 Eigenvalues --- 0.53457 0.54049 0.54499 0.56155 0.59392 Eigenvalues --- 0.63179 0.65249 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.75085384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31778856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90431 -0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 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0.00000 0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 -0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12462 0.00000 0.00000 0.00000 0.00000 -3.12462 D102 0.01295 0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.908279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972968 6.685673 2 9 0 -2.018491 10.802724 2.800188 3 9 0 2.366578 9.395223 -0.054846 4 8 0 1.083378 8.432580 4.455566 5 7 0 1.115330 11.190451 5.099052 6 7 0 2.097017 10.918153 5.982097 7 7 0 2.730044 12.575652 4.579136 8 7 0 -0.484681 7.382119 6.489045 9 7 0 3.758508 4.215860 11.982160 10 6 0 3.039208 11.773542 5.629293 11 6 0 1.511141 12.175295 4.271206 12 6 0 -0.112707 10.433345 5.106643 13 6 0 -0.057031 9.194294 4.172750 14 6 0 -1.349036 8.335052 4.371636 15 6 0 -1.352169 7.108863 3.451824 16 6 0 -1.469123 7.889808 5.802128 17 6 0 -2.181892 7.279906 8.045554 18 6 0 -0.861539 7.036549 7.767930 19 6 0 2.977798 4.698285 11.269392 20 6 0 0.125557 6.445499 8.681324 21 6 0 -0.111892 6.374199 10.061048 22 6 0 0.817388 5.800592 10.912232 23 6 0 2.015280 5.290110 10.393831 24 6 0 2.267852 5.364699 9.018327 25 6 0 1.329318 5.937624 8.175088 26 6 0 0.056488 9.651384 2.723854 27 6 0 1.173933 9.306749 1.963451 28 6 0 1.281483 9.742306 0.651786 29 6 0 0.308410 10.522355 0.047123 30 6 0 -0.810995 10.873871 0.793771 31 6 0 -0.916156 10.437337 2.103753 32 1 0 3.982964 11.823867 6.155264 33 1 0 0.886130 12.564635 3.479449 34 1 0 0.931541 8.013624 5.323168 35 1 0 -2.212457 8.963225 4.133944 36 1 0 -2.731943 7.071863 8.951964 37 1 0 -1.024003 6.787135 10.479760 38 1 0 0.627652 5.752036 11.979099 39 1 0 3.196185 4.971125 8.618307 40 1 0 1.519932 5.990315 7.109035 41 1 0 1.954616 8.701584 2.407151 42 1 0 0.428276 10.844595 -0.981049 43 1 0 -1.604697 11.481725 0.373490 44 1 0 -0.937382 11.088952 4.820664 45 1 0 -0.265812 10.108328 6.137468 46 1 0 -0.463404 6.500617 3.634180 47 1 0 -2.239513 6.496780 3.633176 48 1 0 -1.354675 7.415211 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898397 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430682 3.905885 5.599208 2.832128 0.000000 6 N 5.895801 5.203390 6.231906 3.088015 1.348193 7 N 7.617017 5.371826 5.632143 4.460026 2.190068 8 N 2.554162 5.259352 7.416520 2.774404 4.358383 9 N 9.345094 12.691300 13.177738 9.032534 10.149310 10 C 7.181369 5.875937 6.198247 4.045360 2.079053 11 C 6.595161 4.062775 5.212993 3.771589 1.346074 12 C 4.082151 3.014662 5.819409 2.420244 1.442685 13 C 4.030376 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714199 3.809622 5.599397 2.948154 5.045916 16 C 1.736538 4.218830 7.161216 2.936511 4.250641 17 C 1.714008 6.320666 9.527834 4.987852 5.903042 18 C 2.541483 6.340431 8.785209 4.086975 5.318441 19 C 8.186117 11.573871 12.274900 7.997626 9.148229 20 C 3.980877 7.626933 9.489136 4.766859 6.027179 21 C 4.697982 8.715908 10.844386 6.089913 7.023088 22 C 6.071661 9.943279 11.644662 6.977582 7.932995 23 C 6.761597 10.213894 11.231661 6.782813 7.978635 24 C 6.292321 9.306455 9.928611 5.624381 7.115364 25 C 4.977391 7.985397 8.986807 4.485547 6.090974 26 C 5.255756 2.374225 3.622611 2.353468 3.021827 27 C 6.417351 3.623484 2.346008 2.642538 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680054 29 C 7.827120 3.615584 2.348804 4.939849 5.159405 30 C 6.910541 2.342822 3.606040 4.791377 4.727197 31 C 5.590317 1.354131 4.064713 3.680789 3.696746 32 H 7.958649 6.951023 6.861230 4.774662 3.120917 33 H 6.794823 3.464469 4.972740 4.250364 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190021 35 H 2.837851 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229985 10.607334 6.051928 6.827093 37 H 4.422244 8.722946 11.369964 6.590863 7.274473 38 H 6.770292 10.805736 12.693010 7.999785 8.783463 39 H 7.118044 9.749405 9.771615 5.811543 7.442790 40 H 4.918924 7.365181 7.976929 3.632649 5.589736 41 H 6.558010 4.511634 2.590806 2.242191 3.761009 42 H 8.860998 4.504017 2.591438 5.983624 6.128564 43 H 7.348243 2.553650 4.506439 5.760762 5.460249 44 H 4.157615 2.309339 6.128252 3.357542 2.073989 45 H 3.482598 3.832950 6.766294 2.730795 2.038835 46 H 4.209664 4.649942 5.476901 2.607621 5.160697 47 H 3.466775 4.391341 6.574082 3.932589 5.952672 48 H 4.608275 3.474730 4.879402 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407459 6.399609 0.000000 9 N 9.147789 11.213770 7.629165 0.000000 10 C 1.320563 1.357126 5.695750 9.899237 0.000000 11 C 2.202454 1.319406 5.645941 11.307612 2.083457 12 C 2.425765 3.598468 3.370368 10.045703 3.464658 13 C 3.299295 4.400741 2.971883 10.016488 4.284943 14 C 4.597964 5.887669 2.477622 10.048623 5.715033 15 C 5.727988 6.915279 3.170476 10.356405 6.766446 16 C 4.681945 6.409824 1.303353 8.889253 5.953008 17 C 5.983624 8.011747 2.305145 7.757164 7.300067 18 C 5.197028 7.331408 1.377311 6.860092 6.498362 19 C 8.210848 10.337980 6.484091 1.162016 9.048412 20 C 5.583647 7.822409 2.460840 5.391210 6.796493 21 C 6.493431 8.751342 3.730158 4.830020 7.663080 22 C 7.220326 9.469308 4.874545 3.508034 8.277806 23 C 7.151569 9.348833 5.086615 2.591456 8.110743 24 C 6.331566 8.480441 4.247785 3.510868 7.290666 25 C 5.495838 7.678302 2.867035 4.833140 6.592628 26 C 4.047790 4.375079 4.429345 11.356325 4.673516 27 C 4.426987 4.466432 5.190010 11.531336 4.796114 28 C 5.519051 5.054727 6.539374 12.847359 5.656067 29 C 6.211255 5.533488 7.210301 13.932702 6.339034 30 C 5.947874 5.455640 6.688420 13.798171 6.246258 31 C 4.934768 4.898437 5.362025 12.575459 5.464410 32 H 2.099310 2.149225 6.308754 9.585660 1.081598 33 H 3.231160 2.146963 6.147786 12.257598 3.143788 34 H 3.198251 4.959869 1.940039 8.170492 4.321222 35 H 5.080254 6.138090 3.321387 10.944606 6.141168 36 H 6.850760 8.902057 3.348495 7.711342 8.151817 37 H 6.858211 9.078390 4.070710 5.633921 8.056115 38 H 8.050580 10.283056 5.833965 3.487421 9.077124 39 H 6.597342 8.623284 4.888294 3.493156 7.431805 40 H 5.087888 7.157613 2.517931 5.648651 6.159834 41 H 4.208764 4.508571 4.934878 10.726442 4.582081 42 H 7.160692 6.261818 8.283993 14.935708 7.167742 43 H 6.743646 6.137924 7.447229 14.707753 7.019578 44 H 3.253564 3.964672 4.090116 10.980793 4.115315 45 H 2.502582 4.182252 2.757486 9.223707 3.735550 46 H 5.619883 6.927994 2.987935 9.629820 6.637206 47 H 6.623553 7.908478 3.466880 10.530166 7.726164 48 H 6.082401 6.931897 4.177890 11.320034 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876960 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520032 1.502987 2.479412 17 C 7.200627 4.781517 4.814408 3.912116 4.671194 18 C 6.653074 4.379660 4.269474 3.668592 4.344504 19 C 10.345597 8.967809 8.932335 8.917769 9.256019 20 C 7.362035 5.360786 5.283602 4.931353 5.474614 21 C 8.355192 6.404904 6.529012 6.143686 6.764604 22 C 9.231542 7.485475 7.596212 7.341408 7.878848 23 C 9.227484 7.676949 7.631446 7.540366 7.927108 24 C 8.336185 6.830776 6.599279 6.595195 6.865320 25 C 7.360835 5.630834 5.342898 5.233305 5.556203 26 C 3.298551 2.513518 1.523521 2.534446 2.996442 27 C 3.697025 3.578312 2.531584 3.620625 3.664307 28 C 4.367194 4.718798 3.806458 4.768363 4.659544 29 C 4.692723 5.077796 4.349494 5.121801 5.099160 30 C 4.379334 4.391188 3.847979 4.419979 4.640409 31 C 3.689189 3.108520 2.562030 3.122544 3.617476 32 H 3.127793 4.450581 5.212156 6.616901 7.616002 33 H 1.081251 2.861439 3.567831 4.866348 5.897134 34 H 4.331520 2.644312 1.922164 2.491939 3.088018 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121470 5.739900 5.873734 4.948482 5.670687 37 H 8.602638 6.557110 6.819665 6.309586 7.042946 38 H 10.072260 8.348259 8.559031 8.273618 8.858617 39 H 8.581185 7.288099 6.941293 7.071722 7.207635 40 H 6.804949 5.139611 4.623209 4.606748 4.782814 41 H 3.967119 3.815767 2.721549 3.861045 3.816141 42 H 5.525354 6.125503 5.433292 6.173159 6.064325 43 H 5.038023 5.072265 4.697019 5.094320 5.353674 44 H 2.734467 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042069 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861907 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975459 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300168 6.765642 27 C 4.871232 7.236134 6.556594 10.540038 7.376697 28 C 6.125651 8.527965 7.909056 11.876582 8.756631 29 C 6.573433 8.982761 8.551636 12.922258 9.550059 30 C 5.866976 8.208794 7.960306 12.737011 9.094014 31 C 4.524782 6.846638 6.606908 11.493847 7.764301 32 H 6.732516 7.888360 6.999165 8.828283 7.084307 33 H 5.726785 7.628266 7.211460 11.266666 8.067330 34 H 2.451106 4.200380 3.185384 7.108884 3.792867 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826413 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181802 5.880665 4.631872 2.674020 3.406832 40 H 3.774988 4.030337 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280209 9.778171 6.913800 42 H 7.638219 10.049853 9.628576 13.940965 10.620976 43 H 6.510788 8.766357 8.659654 13.628463 9.868002 44 H 3.388295 5.143691 5.011397 9.887131 6.131574 45 H 2.546024 3.913072 3.528332 8.131803 4.476683 46 H 2.764295 4.797991 4.187317 8.566606 5.081690 47 H 2.690425 4.481706 4.391623 9.421609 5.574943 48 H 3.434131 5.704596 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037581 9.080589 9.038038 7.930081 6.717742 27 C 8.707713 9.617741 9.376169 8.155224 7.068209 28 C 10.090583 11.001329 10.736291 9.493965 8.430774 29 C 10.847237 11.857685 11.719393 10.532014 9.387535 30 C 10.325610 11.435604 11.459815 10.366947 9.134073 31 C 8.970757 10.104151 10.188849 9.147725 7.883569 32 H 7.856327 8.302376 8.032883 7.270459 6.765307 33 H 9.090380 10.050038 10.099623 9.188438 8.134046 34 H 5.120935 6.012336 5.856931 4.738853 3.549852 35 H 6.800441 8.070155 8.399507 7.541867 6.166787 36 H 2.929415 4.249299 5.271599 5.283632 4.287642 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262525 9.057894 8.684981 7.412190 6.426474 42 H 11.924938 12.924531 12.757695 11.549927 10.427132 43 H 11.052786 12.215026 12.322644 11.275985 10.010515 44 H 7.097321 8.255494 8.567670 7.788515 6.551814 45 H 5.418662 6.521372 6.821674 6.100887 4.908269 46 H 6.437716 7.422972 7.300828 6.143216 4.914332 47 H 6.771953 7.925527 8.078724 7.113213 5.803290 48 H 7.827887 8.929389 8.929054 7.816105 6.534945 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380416 2.724132 2.395103 1.384801 32 H 5.649024 5.638956 6.474502 7.246080 7.254663 33 H 3.121900 3.604844 4.014664 4.035534 3.598858 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095292 36 H 7.295110 8.312033 9.598532 10.022267 9.203337 37 H 8.338193 9.149147 10.518431 11.160964 10.514997 38 H 10.059359 10.641786 12.027376 12.854179 12.386059 39 H 8.155189 8.195990 9.481335 10.612285 10.588827 40 H 5.897026 6.131516 7.471972 8.478077 8.316544 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910842 4.965857 4.034612 45 H 3.459108 4.487517 5.711462 6.131350 5.425714 46 H 3.320589 3.653297 4.737916 5.443992 5.226288 47 H 4.006247 4.726047 5.640881 5.962964 5.409418 48 H 2.663621 3.188239 3.928233 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506810 0.000000 33 H 3.109047 4.159219 0.000000 34 H 4.433170 4.951920 4.910505 0.000000 35 H 2.824018 7.117040 4.795807 3.492953 0.000000 36 H 7.843563 8.688673 8.556250 5.241774 5.201964 37 H 9.137456 8.315026 9.275370 5.649679 6.813015 38 H 11.038924 9.057720 10.895980 7.036231 8.940046 39 H 9.446175 7.324320 9.455454 5.024277 8.080828 40 H 7.124842 6.403634 7.536398 2.762120 5.623175 41 H 3.368415 5.283105 4.149054 3.165932 4.518271 42 H 3.389596 8.032543 4.802521 6.928984 6.056086 43 H 2.135099 8.047852 4.126002 6.554353 4.566534 44 H 2.794040 5.150831 2.702165 3.633597 2.572182 45 H 4.099030 4.582083 3.798089 2.546473 3.019072 46 H 4.247935 7.379908 6.214298 2.662281 3.061599 47 H 4.429266 8.570764 6.827309 3.900317 2.516913 48 H 3.068390 7.874455 5.718110 3.756726 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309176 0.000000 38 H 4.710878 2.459149 0.000000 39 H 6.298185 4.957104 4.301407 0.000000 40 H 4.758632 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815005 10.103607 7.350938 5.444966 42 H 11.085362 12.244274 13.926211 11.589073 9.497643 43 H 9.711219 11.158543 13.134035 11.550471 9.235067 44 H 6.035320 7.109044 9.065054 8.302788 6.105010 45 H 4.819057 5.519120 7.341677 6.673143 4.592479 46 H 5.809598 6.874470 8.449169 6.369730 4.033442 47 H 5.372403 6.959705 8.856056 7.531665 5.145050 48 H 6.701142 8.108014 9.919669 8.081799 5.695756 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514082 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492374 6.400435 6.061855 4.762900 4.395574 47 H 4.894387 6.878347 5.989843 4.918711 4.817702 48 H 3.550519 5.137172 4.551643 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0209994863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000023 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2869 1485. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 725 42. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000123 -0.000001102 -0.000000696 2 9 -0.000000135 -0.000000178 -0.000000130 3 9 0.000000887 0.000001389 0.000000608 4 8 0.000000354 0.000000456 -0.000000090 5 7 -0.000000740 0.000000257 0.000000809 6 7 -0.000000593 0.000000355 0.000000793 7 7 -0.000000799 0.000000772 0.000001234 8 7 0.000000032 -0.000000304 -0.000000588 9 7 -0.000000349 -0.000000039 -0.000000009 10 6 -0.000001090 0.000000682 0.000000993 11 6 -0.000000534 0.000000472 0.000000597 12 6 -0.000000383 -0.000000107 0.000000173 13 6 -0.000000007 0.000000130 0.000000029 14 6 0.000000288 -0.000000367 -0.000000442 15 6 0.000000792 -0.000000101 -0.000000518 16 6 0.000000252 -0.000000557 -0.000000324 17 6 -0.000000379 -0.000001030 -0.000000741 18 6 -0.000000131 -0.000000586 -0.000000543 19 6 -0.000000351 -0.000000110 -0.000000151 20 6 -0.000000149 -0.000000560 -0.000000359 21 6 -0.000000384 -0.000000896 -0.000000203 22 6 -0.000000230 -0.000000838 -0.000000427 23 6 -0.000000169 -0.000000346 -0.000000007 24 6 0.000000100 -0.000000054 0.000000251 25 6 0.000000216 -0.000000161 -0.000000290 26 6 0.000000314 0.000000293 0.000000232 27 6 0.000000610 0.000000733 0.000000237 28 6 0.000000640 0.000001071 0.000000270 29 6 0.000000683 0.000000758 0.000000381 30 6 0.000000441 0.000000399 0.000000073 31 6 0.000000210 0.000000276 -0.000000127 32 1 -0.000001052 0.000000851 0.000001271 33 1 -0.000000712 0.000000475 0.000000659 34 1 0.000000123 0.000000042 0.000000271 35 1 0.000000155 -0.000000444 -0.000000470 36 1 -0.000000383 -0.000001350 -0.000000871 37 1 -0.000000654 -0.000001151 -0.000000574 38 1 -0.000000689 -0.000000932 -0.000000448 39 1 0.000000239 0.000000330 0.000000042 40 1 0.000000326 0.000000101 -0.000000172 41 1 0.000000622 0.000000862 0.000000414 42 1 0.000000754 0.000000997 0.000000421 43 1 0.000000309 0.000000263 0.000000052 44 1 -0.000000581 -0.000000205 0.000000132 45 1 -0.000000542 -0.000000263 0.000000138 46 1 0.000000935 0.000000077 -0.000000484 47 1 0.000000931 -0.000000397 -0.000000864 48 1 0.000000944 0.000000037 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000076 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 39 DE= 1.55D-11 DEPred=-1.91D-11 R=-8.10D-01 Trust test=-8.10D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00282 0.00306 0.00349 0.00764 Eigenvalues --- 0.00914 0.01003 0.01289 0.01547 0.01628 Eigenvalues --- 0.01803 0.01880 0.02042 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02183 0.02191 Eigenvalues --- 0.02206 0.02213 0.02218 0.02234 0.02241 Eigenvalues --- 0.02243 0.02259 0.02266 0.02271 0.02395 Eigenvalues --- 0.02401 0.02490 0.02757 0.03143 0.04369 Eigenvalues --- 0.04688 0.04835 0.05200 0.05464 0.05567 Eigenvalues --- 0.05623 0.05994 0.06497 0.06918 0.07339 Eigenvalues --- 0.07603 0.08332 0.08861 0.09611 0.12715 Eigenvalues --- 0.14737 0.15583 0.15750 0.15923 0.15933 Eigenvalues --- 0.15993 0.16000 0.16003 0.16004 0.16010 Eigenvalues --- 0.16016 0.16095 0.16120 0.16689 0.18736 Eigenvalues --- 0.19159 0.19679 0.20835 0.21358 0.21985 Eigenvalues --- 0.22261 0.22890 0.23012 0.23453 0.23706 Eigenvalues --- 0.23894 0.24276 0.24692 0.24901 0.24963 Eigenvalues --- 0.25035 0.25110 0.25285 0.25834 0.26741 Eigenvalues --- 0.27919 0.29218 0.30245 0.30491 0.31013 Eigenvalues --- 0.33149 0.33439 0.33805 0.34452 0.34513 Eigenvalues --- 0.34588 0.34714 0.34799 0.35285 0.35336 Eigenvalues --- 0.35421 0.35461 0.35477 0.35507 0.35514 Eigenvalues --- 0.35758 0.35931 0.35969 0.36203 0.36376 Eigenvalues --- 0.39156 0.39562 0.40731 0.41773 0.42444 Eigenvalues --- 0.43050 0.44545 0.45068 0.45550 0.46726 Eigenvalues --- 0.46946 0.47046 0.47306 0.47656 0.47896 Eigenvalues --- 0.48133 0.48737 0.49541 0.50854 0.52124 Eigenvalues --- 0.53329 0.54019 0.54467 0.56190 0.59379 Eigenvalues --- 0.63308 0.65149 1.26532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.04372567D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43196 0.56804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 -0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 0.00000 -0.00000 2.53338 R5 2.64611 0.00000 -0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 -0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 -0.00000 0.00000 0.00000 2.49332 R13 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3.13943 D97 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 -0.00000 0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12462 -0.00000 -0.00000 0.00000 0.00000 -3.12461 D102 0.01295 -0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 0.00000 3.13704 D105 -0.01441 0.00000 -0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 -0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 -0.00000 0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 -0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 -0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D116 3.14074 0.00000 -0.00000 0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000020 0.000004 NO Predicted change in Energy=-2.540739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972963 6.685674 2 9 0 -2.018490 10.802730 2.800188 3 9 0 2.366573 9.395212 -0.054847 4 8 0 1.083374 8.432578 4.455565 5 7 0 1.115336 11.190447 5.099052 6 7 0 2.097018 10.918148 5.982102 7 7 0 2.730062 12.575632 4.579132 8 7 0 -0.484683 7.382125 6.489048 9 7 0 3.758517 4.215874 11.982159 10 6 0 3.039217 11.773528 5.629295 11 6 0 1.511158 12.175281 4.271199 12 6 0 -0.112704 10.433347 5.106643 13 6 0 -0.057034 9.194295 4.172751 14 6 0 -1.349041 8.335057 4.371639 15 6 0 -1.352180 7.108870 3.451826 16 6 0 -1.469126 7.889812 5.802131 17 6 0 -2.181897 7.279900 8.045554 18 6 0 -0.861542 7.036549 7.767931 19 6 0 2.977805 4.698297 11.269391 20 6 0 0.125556 6.445501 8.681324 21 6 0 -0.111906 6.374169 10.061045 22 6 0 0.817376 5.800565 10.912228 23 6 0 2.015284 5.290118 10.393830 24 6 0 2.267870 5.364739 9.018330 25 6 0 1.329332 5.937661 8.175092 26 6 0 0.056485 9.651384 2.723854 27 6 0 1.173928 9.306744 1.963451 28 6 0 1.281479 9.742299 0.651785 29 6 0 0.308409 10.522351 0.047122 30 6 0 -0.810995 10.873872 0.793771 31 6 0 -0.916156 10.437339 2.103753 32 1 0 3.982971 11.823850 6.155270 33 1 0 0.886153 12.564620 3.479437 34 1 0 0.931536 8.013624 5.323169 35 1 0 -2.212461 8.963233 4.133949 36 1 0 -2.731949 7.071854 8.951962 37 1 0 -1.024031 6.787076 10.479755 38 1 0 0.627629 5.751985 11.979092 39 1 0 3.196215 4.971192 8.618314 40 1 0 1.519958 5.990375 7.109043 41 1 0 1.954610 8.701577 2.407151 42 1 0 0.428275 10.844590 -0.981050 43 1 0 -1.604695 11.481728 0.373489 44 1 0 -0.937377 11.088959 4.820663 45 1 0 -0.265812 10.108332 6.137467 46 1 0 -0.463415 6.500622 3.634177 47 1 0 -2.239524 6.496788 3.633180 48 1 0 -1.354689 7.415219 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898405 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430692 3.905888 5.599209 2.832126 0.000000 6 N 5.895806 5.203393 6.231914 3.088017 1.348193 7 N 7.617028 5.371831 5.632136 4.460016 2.190068 8 N 2.554162 5.259353 7.416518 2.774402 4.358379 9 N 9.345095 12.691299 13.177729 9.032529 10.149296 10 C 7.181375 5.875942 6.198251 4.045356 2.079053 11 C 6.595173 4.062780 5.212983 3.771580 1.346074 12 C 4.082162 3.014663 5.819409 2.420244 1.442685 13 C 4.030380 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714193 3.809620 5.599396 2.948156 5.045915 16 C 1.736539 4.218833 7.161215 2.936510 4.250641 17 C 1.714008 6.320672 9.527833 4.987853 5.903049 18 C 2.541483 6.340435 8.785207 4.086974 5.318442 19 C 8.186118 11.573870 12.274892 7.997621 9.148217 20 C 3.980877 7.626935 9.489133 4.766858 6.027176 21 C 4.697982 8.715920 10.844391 6.089921 7.023106 22 C 6.071661 9.943288 11.644665 6.977588 7.933008 23 C 6.761599 10.213894 11.231654 6.782809 7.978625 24 C 6.292322 9.306445 9.928595 5.624366 7.115332 25 C 4.977393 7.985387 8.986791 4.485531 6.090942 26 C 5.255760 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027823 4.680056 29 C 7.827124 3.615584 2.348804 4.939848 5.159408 30 C 6.910547 2.342822 3.606040 4.791376 4.727200 31 C 5.590323 1.354131 4.064713 3.680789 3.696748 32 H 7.958654 6.951028 6.861238 4.774660 3.120917 33 H 6.794838 3.464474 4.972721 4.250352 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190017 35 H 2.837852 2.280415 6.220946 3.353738 4.118997 36 H 2.449670 7.229992 10.607334 6.051929 6.827102 37 H 4.422244 8.722969 11.369979 6.590880 7.274512 38 H 6.770292 10.805751 12.693018 7.999796 8.783489 39 H 7.118046 9.749388 9.771590 5.811520 7.442740 40 H 4.918927 7.365162 7.976903 3.632617 5.589681 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861002 4.504017 2.591438 5.983623 6.128566 43 H 7.348250 2.553650 4.506439 5.760762 5.460253 44 H 4.157630 2.309339 6.128251 3.357542 2.073989 45 H 3.482608 3.832950 6.766295 2.730796 2.038834 46 H 4.209659 4.649939 5.476895 2.607621 5.160695 47 H 3.466765 4.391341 6.574081 3.932589 5.952672 48 H 4.608269 3.474726 4.879403 3.345549 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407452 6.399600 0.000000 9 N 9.147772 11.213745 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899212 0.000000 11 C 2.202454 1.319406 5.645935 11.307594 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299297 4.400737 2.971881 10.016484 4.284942 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727990 6.915274 3.170479 10.356410 6.766445 16 C 4.681943 6.409822 1.303353 8.889253 5.953006 17 C 5.983627 8.011754 2.305145 7.757166 7.300070 18 C 5.197025 7.331405 1.377311 6.860092 6.498357 19 C 8.210832 10.337957 6.484091 1.162016 9.048389 20 C 5.583640 7.822400 2.460840 5.391210 6.796483 21 C 6.493448 8.751360 3.730161 4.830020 7.663097 22 C 7.220338 9.469319 4.874547 3.508034 8.277816 23 C 7.151555 9.348815 5.086615 2.591456 8.110723 24 C 6.331526 8.480394 4.247783 3.510868 7.290618 25 C 5.495798 7.678257 2.867032 4.833140 6.592582 26 C 4.047795 4.375077 4.429343 11.356320 4.673518 27 C 4.426994 4.466426 5.190008 11.531329 4.796117 28 C 5.519059 5.054723 6.539372 12.847352 5.656071 29 C 6.211262 5.533488 7.210300 13.932695 6.339039 30 C 5.947880 5.455642 6.688420 13.798166 6.246264 31 C 4.934773 4.898439 5.362025 12.575456 5.464415 32 H 2.099310 2.149225 6.308745 9.585630 1.081598 33 H 3.231160 2.146963 6.147780 12.257581 3.143788 34 H 3.198250 4.959859 1.940037 8.170488 4.321216 35 H 5.080253 6.138090 3.321386 10.944605 6.141167 36 H 6.850764 8.902067 3.348495 7.711346 8.151822 37 H 6.858249 9.078434 4.070716 5.633920 8.056156 38 H 8.050605 10.283083 5.833968 3.487421 9.077150 39 H 6.597282 8.623212 4.888290 3.493156 7.431733 40 H 5.087823 7.157543 2.517926 5.648651 6.159761 41 H 4.208770 4.508562 4.934875 10.726434 4.582082 42 H 7.160699 6.261818 8.283992 14.935701 7.167748 43 H 6.743652 6.137929 7.447230 14.707749 7.019584 44 H 3.253563 3.964675 4.090117 10.980789 4.115315 45 H 2.502579 4.182253 2.757484 9.223703 3.735549 46 H 5.619885 6.927985 2.987940 9.629827 6.637203 47 H 6.623554 7.908474 3.466882 10.530171 7.726162 48 H 6.082405 6.931893 4.177893 11.320040 6.979330 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200636 4.781525 4.814411 3.912116 4.671190 18 C 6.653075 4.379663 4.269476 3.668593 4.344504 19 C 10.345580 8.967805 8.932332 8.917769 9.256023 20 C 7.362029 5.360787 5.283602 4.931353 5.474616 21 C 8.355211 6.404922 6.529022 6.143689 6.764602 22 C 9.231554 7.485489 7.596219 7.341411 7.878847 23 C 9.227471 7.676946 7.631444 7.540366 7.927112 24 C 8.336147 6.830756 6.599267 6.595193 6.865328 25 C 7.360798 5.630813 5.342885 5.233302 5.556211 26 C 3.298546 2.513518 1.523521 2.534446 2.996441 27 C 3.697016 3.578311 2.531584 3.620624 3.664306 28 C 4.367186 4.718798 3.806458 4.768363 4.659543 29 C 4.692719 5.077796 4.349494 5.121801 5.099159 30 C 4.379334 4.391188 3.847979 4.419979 4.640407 31 C 3.689189 3.108520 2.562030 3.122545 3.617475 32 H 3.127793 4.450581 5.212157 6.616900 7.616002 33 H 1.081251 2.861440 3.567825 4.866345 5.897127 34 H 4.331511 2.644311 1.922164 2.491939 3.088020 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121482 5.739910 5.873738 4.948482 5.670682 37 H 8.602680 6.557145 6.819685 6.309593 7.042942 38 H 10.072287 8.348282 8.559044 8.273622 8.858615 39 H 8.581125 7.288067 6.941272 7.071717 7.207646 40 H 6.804888 5.139572 4.623183 4.606742 4.782828 41 H 3.967108 3.815766 2.721548 3.861044 3.816140 42 H 5.525351 6.125503 5.433292 6.173159 6.064323 43 H 5.038025 5.072266 4.697019 5.094320 5.353672 44 H 2.734471 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042060 4.213963 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719912 3.027773 2.501814 3.716849 1.401822 22 C 5.975461 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941109 3.761870 2.452637 2.423041 25 C 4.156105 3.761265 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540032 7.376695 28 C 6.125651 8.527966 7.909055 11.876575 8.756628 29 C 6.573433 8.982763 8.551637 12.922253 9.550058 30 C 5.866977 8.208798 7.960308 12.737007 9.094014 31 C 4.524784 6.846643 6.606910 11.493844 7.764302 32 H 6.732512 7.888361 6.999159 8.828256 7.084295 33 H 5.726786 7.628277 7.211462 11.266651 8.067327 34 H 2.451105 4.200380 3.185383 7.108880 3.792865 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603449 2.937839 37 H 4.826418 2.740231 2.728119 4.582708 2.161615 38 H 6.864513 5.069584 4.647754 2.671565 3.407098 39 H 6.181799 5.880669 4.631872 2.674021 3.406832 40 H 3.774985 4.030342 2.683311 4.593831 2.150248 41 H 4.889460 7.136066 6.280206 9.778164 6.913796 42 H 7.638219 10.049855 9.628576 13.940959 10.620975 43 H 6.510790 8.766362 8.659657 13.628460 9.868003 44 H 3.388300 5.143703 5.011403 9.887128 6.131577 45 H 2.546026 3.913081 3.528337 8.131800 4.476685 46 H 2.764295 4.797989 4.187319 8.566613 5.081694 47 H 2.690423 4.481699 4.391621 9.421614 5.574943 48 H 3.434131 5.704592 5.400960 10.235586 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037590 9.080596 9.038035 7.930068 6.717728 27 C 8.707721 9.617745 9.376165 8.155209 7.068193 28 C 10.090589 11.001334 10.736286 9.493950 8.430760 29 C 10.847246 11.857691 11.719388 10.532000 9.387522 30 C 10.325620 11.435611 11.459812 10.366934 9.134062 31 C 8.970767 10.104159 10.188847 9.147714 7.883558 32 H 7.856342 8.302385 8.032859 7.270405 6.765257 33 H 9.090400 10.050052 10.099611 9.188404 8.134013 34 H 5.120943 6.012341 5.856928 4.738840 3.549836 35 H 6.800444 8.070157 8.399507 7.541863 6.166784 36 H 2.929411 4.249297 5.271602 5.283638 4.287648 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262531 9.057897 8.684975 7.412174 6.426457 42 H 11.924946 12.924537 12.757691 11.549913 10.427119 43 H 11.052797 12.215034 12.322643 11.275974 10.010505 44 H 7.097341 8.255509 8.567669 7.788499 6.551797 45 H 5.418683 6.521387 6.821672 6.100868 4.908248 46 H 6.437715 7.422972 7.300834 6.143228 4.914344 47 H 6.771945 7.925522 8.078728 7.113226 5.803303 48 H 7.827887 8.929390 8.929059 7.816112 6.534953 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649028 5.638962 6.474509 7.246088 7.254670 33 H 3.121890 3.604827 4.014647 4.035522 3.598853 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295113 8.312034 9.598532 10.022270 9.203341 37 H 8.338212 9.149164 10.518447 11.160982 10.515017 38 H 10.059371 10.641796 12.027386 12.854191 12.386072 39 H 8.155167 8.195966 9.481311 10.612263 10.588807 40 H 5.897001 6.131489 7.471947 8.478053 8.316522 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320585 3.653292 4.737910 5.443986 5.226283 47 H 4.006246 4.726046 5.640880 5.962964 5.409418 48 H 2.663620 3.188240 3.928233 4.239075 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951915 4.910496 0.000000 35 H 2.824020 7.117039 4.795809 3.492952 0.000000 36 H 7.843568 8.688676 8.556265 5.241774 5.201964 37 H 9.137476 8.315066 9.275412 5.649695 6.813023 38 H 11.038937 9.057746 10.896007 7.036241 8.940050 39 H 9.446156 7.324239 9.455400 5.024256 8.080822 40 H 7.124821 6.403557 7.536342 2.762087 5.623168 41 H 3.368415 5.283109 4.149035 3.165931 4.518271 42 H 3.389596 8.032552 4.802510 6.928984 6.056089 43 H 2.135099 8.047860 4.126001 6.554353 4.566537 44 H 2.794039 5.150831 2.702170 3.633597 2.572182 45 H 4.099030 4.582081 3.798091 2.546473 3.019069 46 H 4.247931 7.379906 6.214286 2.662284 3.061599 47 H 4.429266 8.570763 6.827304 3.900318 2.516914 48 H 3.068387 7.874458 5.718102 3.756729 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309163 0.000000 38 H 4.710874 2.459147 0.000000 39 H 6.298193 4.957104 4.301407 0.000000 40 H 4.758641 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815019 10.103615 7.350912 5.444936 42 H 11.085364 12.244292 13.926222 11.589050 9.497620 43 H 9.711225 11.158564 13.134049 11.550452 9.235047 44 H 6.035334 7.109081 9.065078 8.302759 6.104977 45 H 4.819068 5.519158 7.341701 6.673113 4.592440 46 H 5.809594 6.874466 8.449168 6.369746 4.033461 47 H 5.372394 6.959690 8.856046 7.531684 5.145074 48 H 6.701138 8.108011 9.919668 8.081809 5.695767 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514081 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492369 6.400429 6.061850 4.762900 4.395575 47 H 4.894385 6.878347 5.989844 4.918713 4.817702 48 H 3.550521 5.137170 4.551639 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212724755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000013 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2282 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3110 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000035 -0.000001057 -0.000000804 2 9 -0.000000002 -0.000000223 -0.000000175 3 9 0.000000943 0.000001386 0.000000566 4 8 0.000000190 0.000000358 0.000000178 5 7 -0.000000604 0.000000369 0.000000471 6 7 -0.000000764 0.000000262 0.000000796 7 7 -0.000001030 0.000000764 0.000001085 8 7 0.000000178 -0.000000425 -0.000000297 9 7 -0.000000193 -0.000000138 0.000000130 10 6 -0.000000872 0.000000740 0.000001059 11 6 -0.000000623 0.000000505 0.000000814 12 6 -0.000000462 -0.000000018 0.000000237 13 6 0.000000157 0.000000046 -0.000000004 14 6 0.000000277 -0.000000269 -0.000000370 15 6 0.000000790 -0.000000131 -0.000000601 16 6 -0.000000087 -0.000000452 -0.000000577 17 6 -0.000000191 -0.000001081 -0.000000733 18 6 -0.000000118 -0.000000687 -0.000000351 19 6 -0.000000297 -0.000000149 -0.000000080 20 6 -0.000000127 -0.000000549 -0.000000416 21 6 -0.000000440 -0.000000791 -0.000000467 22 6 -0.000000494 -0.000000685 -0.000000279 23 6 -0.000000132 -0.000000349 -0.000000150 24 6 0.000000064 -0.000000028 -0.000000123 25 6 0.000000069 -0.000000152 -0.000000148 26 6 0.000000295 0.000000371 0.000000067 27 6 0.000000500 0.000000768 0.000000323 28 6 0.000000752 0.000000949 0.000000404 29 6 0.000000607 0.000000842 0.000000293 30 6 0.000000353 0.000000417 0.000000134 31 6 0.000000212 0.000000152 0.000000074 32 1 -0.000001013 0.000000845 0.000001295 33 1 -0.000000606 0.000000415 0.000000789 34 1 0.000000177 0.000000191 0.000000011 35 1 0.000000184 -0.000000481 -0.000000473 36 1 -0.000000359 -0.000001341 -0.000000887 37 1 -0.000000602 -0.000001118 -0.000000548 38 1 -0.000000663 -0.000000907 -0.000000337 39 1 0.000000259 0.000000256 0.000000060 40 1 0.000000316 0.000000045 -0.000000134 41 1 0.000000596 0.000000901 0.000000367 42 1 0.000000765 0.000001016 0.000000360 43 1 0.000000304 0.000000271 0.000000031 44 1 -0.000000518 -0.000000257 0.000000142 45 1 -0.000000563 -0.000000268 0.000000127 46 1 0.000000930 0.000000063 -0.000000473 47 1 0.000000934 -0.000000393 -0.000000859 48 1 0.000000944 0.000000017 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001386 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000027 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 40 DE= -3.77D-11 DEPred=-2.54D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00270 0.00308 0.00362 0.00772 Eigenvalues --- 0.00918 0.00978 0.01375 0.01511 0.01630 Eigenvalues --- 0.01804 0.01881 0.02043 0.02075 0.02078 Eigenvalues --- 0.02139 0.02150 0.02180 0.02184 0.02192 Eigenvalues --- 0.02203 0.02212 0.02218 0.02235 0.02240 Eigenvalues --- 0.02247 0.02260 0.02269 0.02271 0.02390 Eigenvalues --- 0.02435 0.02491 0.02757 0.03161 0.04511 Eigenvalues --- 0.04721 0.04896 0.05173 0.05412 0.05561 Eigenvalues --- 0.05625 0.05927 0.06469 0.06877 0.07191 Eigenvalues --- 0.07464 0.08333 0.08872 0.09625 0.12704 Eigenvalues --- 0.14751 0.15459 0.15811 0.15920 0.15946 Eigenvalues --- 0.15991 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16016 0.16099 0.16124 0.16706 0.18597 Eigenvalues --- 0.19223 0.19648 0.20973 0.21850 0.21954 Eigenvalues --- 0.22154 0.22903 0.22971 0.23495 0.23720 Eigenvalues --- 0.23905 0.24427 0.24610 0.24892 0.24957 Eigenvalues --- 0.25018 0.25127 0.25237 0.25835 0.26804 Eigenvalues --- 0.28011 0.29225 0.30102 0.30437 0.31063 Eigenvalues --- 0.33152 0.33427 0.33952 0.34444 0.34514 Eigenvalues --- 0.34621 0.34719 0.34798 0.35189 0.35337 Eigenvalues --- 0.35421 0.35453 0.35468 0.35503 0.35514 Eigenvalues --- 0.35755 0.35901 0.35971 0.36141 0.36353 Eigenvalues --- 0.39197 0.39548 0.40965 0.41811 0.42411 Eigenvalues --- 0.43264 0.44492 0.45519 0.45689 0.46694 Eigenvalues --- 0.46994 0.47118 0.47327 0.47504 0.47813 Eigenvalues --- 0.48129 0.48614 0.49617 0.50481 0.52696 Eigenvalues --- 0.53270 0.53995 0.54462 0.56095 0.59361 Eigenvalues --- 0.63186 0.65162 1.26549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.09546541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27862883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13879 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3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 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 0.000018 0.000004 NO Predicted change in Energy=-4.991006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972968 6.685674 2 9 0 -2.018490 10.802725 2.800188 3 9 0 2.366580 9.395222 -0.054844 4 8 0 1.083378 8.432579 4.455566 5 7 0 1.115330 11.190451 5.099051 6 7 0 2.097018 10.918154 5.982094 7 7 0 2.730043 12.575653 4.579132 8 7 0 -0.484681 7.382119 6.489046 9 7 0 3.758508 4.215859 11.982160 10 6 0 3.039209 11.773544 5.629288 11 6 0 1.511140 12.175294 4.271202 12 6 0 -0.112706 10.433345 5.106644 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349037 8.335052 4.371637 15 6 0 -1.352170 7.108864 3.451825 16 6 0 -1.469123 7.889809 5.802129 17 6 0 -2.181893 7.279906 8.045555 18 6 0 -0.861539 7.036549 7.767930 19 6 0 2.977798 4.698284 11.269392 20 6 0 0.125556 6.445498 8.681324 21 6 0 -0.111893 6.374195 10.061048 22 6 0 0.817387 5.800588 10.912232 23 6 0 2.015280 5.290110 10.393831 24 6 0 2.267853 5.364702 9.018327 25 6 0 1.329318 5.937627 8.175088 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173933 9.306749 1.963453 28 6 0 1.281484 9.742305 0.651787 29 6 0 0.308412 10.522355 0.047124 30 6 0 -0.810994 10.873871 0.793772 31 6 0 -0.916155 10.437337 2.103754 32 1 0 3.982965 11.823870 6.155259 33 1 0 0.886128 12.564633 3.479446 34 1 0 0.931540 8.013623 5.323169 35 1 0 -2.212458 8.963225 4.133945 36 1 0 -2.731944 7.071863 8.951965 37 1 0 -1.024006 6.787129 10.479761 38 1 0 0.627650 5.752031 11.979099 39 1 0 3.196187 4.971130 8.618307 40 1 0 1.519934 5.990319 7.109036 41 1 0 1.954616 8.701584 2.407152 42 1 0 0.428278 10.844595 -0.981048 43 1 0 -1.604695 11.481726 0.373490 44 1 0 -0.937383 11.088952 4.820666 45 1 0 -0.265809 10.108328 6.137469 46 1 0 -0.463404 6.500618 3.634180 47 1 0 -2.239514 6.496781 3.633177 48 1 0 -1.354677 7.415212 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898398 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430684 3.905884 5.599206 2.832129 0.000000 6 N 5.895803 5.203390 6.231903 3.088016 1.348193 7 N 7.617019 5.371823 5.632138 4.460026 2.190068 8 N 2.554162 5.259352 7.416520 2.774404 4.358385 9 N 9.345094 12.691301 13.177736 9.032533 10.149311 10 C 7.181371 5.875935 6.198242 4.045361 2.079052 11 C 6.595161 4.062773 5.212989 3.771589 1.346074 12 C 4.082152 3.014664 5.819408 2.420244 1.442685 13 C 4.030377 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714199 3.809622 5.599398 2.948154 5.045916 16 C 1.736538 4.218831 7.161216 2.936511 4.250642 17 C 1.714008 6.320667 9.527834 4.987852 5.903044 18 C 2.541483 6.340432 8.785209 4.086975 5.318443 19 C 8.186117 11.573871 12.274898 7.997625 9.148231 20 C 3.980877 7.626934 9.489135 4.766859 6.027181 21 C 4.697982 8.715910 10.844386 6.089914 7.023092 22 C 6.071661 9.943280 11.644661 6.977582 7.932998 23 C 6.761598 10.213894 11.231659 6.782812 7.978636 24 C 6.292321 9.306454 9.928608 5.624379 7.115363 25 C 4.977391 7.985396 8.986805 4.485545 6.090974 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417352 3.623484 2.346008 2.642537 3.658380 28 C 7.585747 4.077983 1.340607 4.027824 4.680052 29 C 7.827121 3.615584 2.348804 4.939848 5.159403 30 C 6.910542 2.342822 3.606040 4.791377 4.727195 31 C 5.590318 1.354131 4.064713 3.680789 3.696744 32 H 7.958652 6.951022 6.861225 4.774664 3.120917 33 H 6.794823 3.464465 4.972736 4.250363 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190022 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449670 7.229986 10.607334 6.051928 6.827095 37 H 4.422244 8.722949 11.369965 6.590864 7.274479 38 H 6.770293 10.805738 12.693010 7.999786 8.783468 39 H 7.118044 9.749403 9.771612 5.811541 7.442788 40 H 4.918924 7.365179 7.976926 3.632646 5.589733 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.860999 4.504017 2.591438 5.983624 6.128561 43 H 7.348245 2.553650 4.506439 5.760762 5.460247 44 H 4.157614 2.309340 6.128253 3.357542 2.073989 45 H 3.482600 3.832952 6.766294 2.730795 2.038835 46 H 4.209664 4.649942 5.476901 2.607620 5.160696 47 H 3.466774 4.391341 6.574083 3.932588 5.952672 48 H 4.608275 3.474730 4.879404 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407462 6.399611 0.000000 9 N 9.147792 11.213773 7.629164 0.000000 10 C 1.320563 1.357126 5.695753 9.899241 0.000000 11 C 2.202454 1.319406 5.645942 11.307614 2.083457 12 C 2.425765 3.598468 3.370368 10.045702 3.464658 13 C 3.299295 4.400740 2.971882 10.016487 4.284943 14 C 4.597965 5.887668 2.477622 10.048622 5.715034 15 C 5.727989 6.915278 3.170476 10.356405 6.766446 16 C 4.681947 6.409825 1.303353 8.889253 5.953010 17 C 5.983628 8.011750 2.305145 7.757164 7.300070 18 C 5.197031 7.331410 1.377311 6.860092 6.498365 19 C 8.210851 10.337983 6.484091 1.162016 9.048416 20 C 5.583651 7.822412 2.460840 5.391210 6.796497 21 C 6.493437 8.751348 3.730158 4.830020 7.663087 22 C 7.220332 9.469314 4.874545 3.508034 8.277813 23 C 7.151572 9.348837 5.086615 2.591456 8.110747 24 C 6.331566 8.480441 4.247785 3.510868 7.290668 25 C 5.495838 7.678302 2.867035 4.833140 6.592629 26 C 4.047789 4.375077 4.429345 11.356324 4.673514 27 C 4.426985 4.466429 5.190010 11.531334 4.796111 28 C 5.519048 5.054722 6.539374 12.847357 5.656063 29 C 6.211252 5.533482 7.210301 13.932700 6.339029 30 C 5.947872 5.455634 6.688420 13.798170 6.246254 31 C 4.934767 4.898433 5.362025 12.575459 5.464407 32 H 2.099310 2.149225 6.308758 9.585665 1.081598 33 H 3.231160 2.146963 6.147785 12.257599 3.143788 34 H 3.198253 4.959870 1.940039 8.170491 4.321224 35 H 5.080254 6.138089 3.321387 10.944605 6.141168 36 H 6.850764 8.902060 3.348495 7.711343 8.151821 37 H 6.858218 9.078398 4.070711 5.633921 8.056124 38 H 8.050586 10.283063 5.833965 3.487421 9.077132 39 H 6.597340 8.623282 4.888293 3.493156 7.431804 40 H 5.087886 7.157611 2.517931 5.648651 6.159833 41 H 4.208762 4.508569 4.934877 10.726440 4.582078 42 H 7.160688 6.261811 8.283993 14.935706 7.167737 43 H 6.743644 6.137919 7.447230 14.707752 7.019574 44 H 3.253563 3.964673 4.090115 10.980791 4.115315 45 H 2.502581 4.182252 2.757486 9.223705 3.735550 46 H 5.619884 6.927993 2.987935 9.629820 6.637206 47 H 6.623554 7.908477 3.466879 10.530165 7.726164 48 H 6.082401 6.931895 4.177890 11.320034 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520032 1.502987 2.479412 17 C 7.200629 4.781517 4.814409 3.912116 4.671194 18 C 6.653076 4.379660 4.269475 3.668593 4.344504 19 C 10.345599 8.967808 8.932334 8.917768 9.256018 20 C 7.362036 5.360786 5.283602 4.931353 5.474614 21 C 8.355196 6.404906 6.529013 6.143686 6.764604 22 C 9.231546 7.485476 7.596212 7.341408 7.878847 23 C 9.227486 7.676948 7.631446 7.540366 7.927108 24 C 8.336184 6.830773 6.599278 6.595195 6.865320 25 C 7.360834 5.630831 5.342897 5.233304 5.556203 26 C 3.298548 2.513518 1.523521 2.534446 2.996442 27 C 3.697022 3.578311 2.531584 3.620625 3.664307 28 C 4.367189 4.718798 3.806458 4.768363 4.659545 29 C 4.692718 5.077796 4.349494 5.121801 5.099161 30 C 4.379330 4.391188 3.847979 4.419979 4.640409 31 C 3.689186 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212156 6.616902 7.616003 33 H 1.081251 2.861439 3.567830 4.866346 5.897131 34 H 4.331521 2.644312 1.922164 2.491939 3.088017 35 H 4.919492 2.741597 2.168124 1.093890 2.155003 36 H 8.121472 5.739901 5.873735 4.948482 5.670686 37 H 8.602644 6.557113 6.819667 6.309587 7.042946 38 H 10.072266 8.348261 8.559032 8.273618 8.858617 39 H 8.581182 7.288096 6.941290 7.071721 7.207635 40 H 6.804946 5.139607 4.623206 4.606746 4.782815 41 H 3.967117 3.815766 2.721548 3.861045 3.816141 42 H 5.525349 6.125503 5.433292 6.173159 6.064326 43 H 5.038018 5.072266 4.697019 5.094320 5.353675 44 H 2.734468 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042067 4.213963 2.776884 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556594 10.540037 7.376696 28 C 6.125652 8.527965 7.909056 11.876580 8.756630 29 C 6.573433 8.982761 8.551637 12.922257 9.550059 30 C 5.866976 8.208795 7.960307 12.737010 9.094014 31 C 4.524782 6.846639 6.606909 11.493847 7.764301 32 H 6.732518 7.888364 6.999169 8.828289 7.084313 33 H 5.726783 7.628266 7.211460 11.266667 8.067330 34 H 2.451106 4.200380 3.185384 7.108883 3.792867 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826414 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674020 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778169 6.913799 42 H 7.638219 10.049854 9.628576 13.940963 10.620976 43 H 6.510789 8.766358 8.659655 13.628462 9.868002 44 H 3.388293 5.143689 5.011396 9.887129 6.131572 45 H 2.546025 3.913073 3.528332 8.131801 4.476683 46 H 2.764295 4.797991 4.187317 8.566606 5.081690 47 H 2.690425 4.481706 4.391623 9.421609 5.574942 48 H 3.434131 5.704596 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037582 9.080590 9.038037 7.930079 6.717740 27 C 8.707714 9.617740 9.376168 8.155222 7.068206 28 C 10.090583 11.001329 10.736290 9.493962 8.430772 29 C 10.847238 11.857686 11.719391 10.532012 9.387534 30 C 10.325611 11.435605 11.459814 10.366945 9.134072 31 C 8.970758 10.104152 10.188849 9.147724 7.883568 32 H 7.856335 8.302385 8.032888 7.270462 6.765309 33 H 9.090383 10.050041 10.099624 9.188437 8.134045 34 H 5.120936 6.012336 5.856930 4.738851 3.549850 35 H 6.800441 8.070155 8.399507 7.541866 6.166787 36 H 2.929415 4.249299 5.271600 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143868 1.084241 41 H 8.262525 9.057894 8.684979 7.412187 6.426471 42 H 11.924938 12.924531 12.757694 11.549925 10.427130 43 H 11.052787 12.215027 12.322644 11.275984 10.010514 44 H 7.097321 8.255493 8.567669 7.788512 6.551811 45 H 5.418663 6.521372 6.821672 6.100883 4.908266 46 H 6.437715 7.422971 7.300828 6.143216 4.914332 47 H 6.771952 7.925526 8.078723 7.113213 5.803290 48 H 7.827887 8.929389 8.929054 7.816104 6.534945 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649022 5.638953 6.474497 7.246075 7.254659 33 H 3.121897 3.604840 4.014660 4.035529 3.598853 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338195 9.149149 10.518432 11.160966 10.515000 38 H 10.059360 10.641786 12.027376 12.854180 12.386060 39 H 8.155186 8.195986 9.481331 10.612282 10.588825 40 H 5.897023 6.131513 7.471969 8.478074 8.316541 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320588 3.653297 4.737915 5.443991 5.226288 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188240 3.928234 4.239077 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506808 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951923 4.910506 0.000000 35 H 2.824019 7.117040 4.795804 3.492953 0.000000 36 H 7.843564 8.688678 8.556251 5.241774 5.201964 37 H 9.137458 8.315036 9.275374 5.649680 6.813016 38 H 11.038925 9.057730 10.895984 7.036232 8.940046 39 H 9.446173 7.324320 9.455451 5.024274 8.080827 40 H 7.124840 6.403633 7.536394 2.762116 5.623174 41 H 3.368415 5.283102 4.149052 3.165932 4.518271 42 H 3.389596 8.032537 4.802516 6.928984 6.056087 43 H 2.135099 8.047848 4.125996 6.554353 4.566535 44 H 2.794041 5.150831 2.702166 3.633597 2.572181 45 H 4.099031 4.582083 3.798089 2.546472 3.019074 46 H 4.247934 7.379908 6.214295 2.662281 3.061599 47 H 4.429266 8.570765 6.827306 3.900317 2.516913 48 H 3.068390 7.874456 5.718107 3.756726 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309175 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298186 4.957104 4.301407 0.000000 40 H 4.758633 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815006 10.103606 7.350934 5.444962 42 H 11.085362 12.244276 13.926212 11.589070 9.497640 43 H 9.711220 11.158546 13.134037 11.550469 9.235065 44 H 6.035319 7.109046 9.065054 8.302784 6.105005 45 H 4.819059 5.519123 7.341678 6.673139 4.592474 46 H 5.809598 6.874470 8.449169 6.369730 4.033442 47 H 5.372403 6.959703 8.856054 7.531665 5.145051 48 H 6.701142 8.108013 9.919668 8.081799 5.695756 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965285 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492373 6.400435 6.061854 4.762900 4.395574 47 H 4.894387 6.878349 5.989844 4.918710 4.817703 48 H 3.550519 5.137173 4.551643 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210610150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3140 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2788 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000168 -0.000001056 -0.000000760 2 9 -0.000000054 -0.000000206 -0.000000137 3 9 0.000000928 0.000001378 0.000000580 4 8 0.000000307 0.000000397 0.000000076 5 7 -0.000000677 0.000000212 0.000000658 6 7 -0.000000703 0.000000489 0.000000742 7 7 -0.000000771 0.000000763 0.000001127 8 7 0.000000025 -0.000000346 -0.000000383 9 7 -0.000000327 -0.000000052 0.000000004 10 6 -0.000000927 0.000000622 0.000001121 11 6 -0.000000738 0.000000473 0.000000774 12 6 -0.000000394 -0.000000104 0.000000148 13 6 0.000000039 0.000000125 0.000000039 14 6 0.000000286 -0.000000320 -0.000000417 15 6 0.000000810 -0.000000124 -0.000000543 16 6 0.000000197 -0.000000576 -0.000000374 17 6 -0.000000218 -0.000001061 -0.000000744 18 6 -0.000000064 -0.000000640 -0.000000567 19 6 -0.000000026 -0.000000315 0.000000163 20 6 -0.000000160 -0.000000541 -0.000000387 21 6 -0.000000402 -0.000000845 -0.000000414 22 6 -0.000000523 -0.000000692 -0.000000310 23 6 -0.000000274 -0.000000271 -0.000000166 24 6 0.000000100 -0.000000017 -0.000000119 25 6 0.000000067 -0.000000115 -0.000000227 26 6 0.000000278 0.000000306 0.000000173 27 6 0.000000584 0.000000742 0.000000272 28 6 0.000000671 0.000001027 0.000000341 29 6 0.000000654 0.000000791 0.000000324 30 6 0.000000405 0.000000408 0.000000099 31 6 0.000000176 0.000000236 -0.000000021 32 1 -0.000001011 0.000000862 0.000001278 33 1 -0.000000676 0.000000475 0.000000694 34 1 0.000000141 0.000000129 0.000000122 35 1 0.000000148 -0.000000447 -0.000000484 36 1 -0.000000389 -0.000001341 -0.000000867 37 1 -0.000000628 -0.000001159 -0.000000554 38 1 -0.000000659 -0.000000952 -0.000000361 39 1 0.000000298 0.000000287 0.000000070 40 1 0.000000336 0.000000080 -0.000000122 41 1 0.000000611 0.000000879 0.000000388 42 1 0.000000758 0.000001006 0.000000395 43 1 0.000000310 0.000000265 0.000000045 44 1 -0.000000578 -0.000000212 0.000000122 45 1 -0.000000539 -0.000000272 0.000000090 46 1 0.000000919 0.000000079 -0.000000483 47 1 0.000000918 -0.000000404 -0.000000859 48 1 0.000000943 0.000000034 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000561 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 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 41 DE= 5.37D-11 DEPred=-4.99D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00223 0.00282 0.00306 0.00346 0.00768 Eigenvalues --- 0.00907 0.00995 0.01314 0.01534 0.01631 Eigenvalues --- 0.01803 0.01882 0.02041 0.02072 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02183 0.02191 Eigenvalues --- 0.02206 0.02212 0.02218 0.02234 0.02241 Eigenvalues --- 0.02245 0.02260 0.02267 0.02271 0.02395 Eigenvalues --- 0.02415 0.02490 0.02767 0.03146 0.04394 Eigenvalues --- 0.04690 0.04841 0.05196 0.05441 0.05566 Eigenvalues --- 0.05623 0.05984 0.06490 0.06904 0.07318 Eigenvalues --- 0.07579 0.08332 0.08868 0.09612 0.12710 Eigenvalues --- 0.14828 0.15568 0.15755 0.15924 0.15938 Eigenvalues --- 0.15991 0.16000 0.16003 0.16004 0.16009 Eigenvalues --- 0.16014 0.16097 0.16124 0.16696 0.18702 Eigenvalues --- 0.19179 0.19672 0.20920 0.21522 0.21986 Eigenvalues --- 0.22238 0.22938 0.23020 0.23446 0.23716 Eigenvalues --- 0.23891 0.24360 0.24685 0.24907 0.24956 Eigenvalues --- 0.25041 0.25119 0.25255 0.25838 0.26740 Eigenvalues --- 0.27931 0.29231 0.30245 0.30441 0.31080 Eigenvalues --- 0.33189 0.33388 0.33901 0.34453 0.34515 Eigenvalues --- 0.34601 0.34716 0.34798 0.35279 0.35337 Eigenvalues --- 0.35421 0.35449 0.35473 0.35505 0.35512 Eigenvalues --- 0.35766 0.35917 0.35971 0.36179 0.36357 Eigenvalues --- 0.39085 0.39571 0.41086 0.41849 0.42379 Eigenvalues --- 0.43095 0.44462 0.45028 0.45545 0.46657 Eigenvalues --- 0.46981 0.47069 0.47337 0.47622 0.47911 Eigenvalues --- 0.48135 0.48738 0.49543 0.50761 0.52438 Eigenvalues --- 0.53157 0.53934 0.54490 0.56195 0.59391 Eigenvalues --- 0.63181 0.65132 1.26526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.63924143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22819957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -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 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.461968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961781 7.972952 6.685672 2 9 0 -2.018488 10.802739 2.800192 3 9 0 2.366558 9.395195 -0.054857 4 8 0 1.083371 8.432579 4.455565 5 7 0 1.115347 11.190442 5.099052 6 7 0 2.097017 10.918148 5.982116 7 7 0 2.730089 12.575610 4.579132 8 7 0 -0.484683 7.382134 6.489051 9 7 0 3.758524 4.215892 11.982162 10 6 0 3.039226 11.773517 5.629310 11 6 0 1.511186 12.175263 4.271190 12 6 0 -0.112699 10.433353 5.106641 13 6 0 -0.057034 9.194298 4.172750 14 6 0 -1.349044 8.335065 4.371643 15 6 0 -1.352191 7.108879 3.451827 16 6 0 -1.469129 7.889818 5.802134 17 6 0 -2.181902 7.279886 8.045550 18 6 0 -0.861544 7.036548 7.767930 19 6 0 2.977811 4.698311 11.269393 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111924 6.374136 10.061041 22 6 0 0.817361 5.800536 10.912224 23 6 0 2.015288 5.290128 10.393831 24 6 0 2.267890 5.364783 9.018336 25 6 0 1.329350 5.937700 8.175098 26 6 0 0.056481 9.651384 2.723853 27 6 0 1.173920 9.306737 1.963446 28 6 0 1.281468 9.742289 0.651778 29 6 0 0.308400 10.522344 0.047118 30 6 0 -0.811000 10.873872 0.793770 31 6 0 -0.916159 10.437342 2.103753 32 1 0 3.982974 11.823838 6.155295 33 1 0 0.886193 12.564596 3.479415 34 1 0 0.931533 8.013627 5.323168 35 1 0 -2.212462 8.963245 4.133956 36 1 0 -2.731957 7.071832 8.951955 37 1 0 -1.024064 6.787012 10.479748 38 1 0 0.627600 5.751928 11.979084 39 1 0 3.196250 4.971267 8.618323 40 1 0 1.519989 5.990440 7.109052 41 1 0 1.954600 8.701567 2.407144 42 1 0 0.428263 10.844581 -0.981056 43 1 0 -1.604698 11.481731 0.373490 44 1 0 -0.937368 11.088969 4.820661 45 1 0 -0.265808 10.108338 6.137465 46 1 0 -0.463427 6.500628 3.634175 47 1 0 -2.239537 6.496800 3.633185 48 1 0 -1.354704 7.415229 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898413 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641971 4.240218 4.787180 0.000000 5 N 5.430708 3.905892 5.599215 2.832120 0.000000 6 N 5.895813 5.203397 6.231940 3.088023 1.348192 7 N 7.617044 5.371842 5.632144 4.460006 2.190068 8 N 2.554161 5.259352 7.416517 2.774401 4.358372 9 N 9.345096 12.691296 13.177730 9.032528 10.149283 10 C 7.181384 5.875950 6.198278 4.045357 2.079052 11 C 6.595194 4.062789 5.212976 3.771565 1.346074 12 C 4.082178 3.014662 5.819411 2.420244 1.442685 13 C 4.030386 2.884146 4.877173 1.400259 2.493412 14 C 2.843726 3.001171 5.875667 2.435816 3.841293 15 C 3.714183 3.809617 5.599389 2.948158 5.045915 16 C 1.736538 4.218834 7.161214 2.936510 4.250643 17 C 1.714008 6.320679 9.527833 4.987856 5.903063 18 C 2.541483 6.340437 8.785206 4.086975 5.318445 19 C 8.186118 11.573868 12.274892 7.997619 9.148205 20 C 3.980877 7.626936 9.489133 4.766858 6.027174 21 C 4.697980 8.715930 10.844402 6.089933 7.023129 22 C 6.071660 9.943296 11.644674 6.977597 7.933023 23 C 6.761599 10.213892 11.231654 6.782808 7.978615 24 C 6.292323 9.306435 9.928584 5.624353 7.115297 25 C 4.977394 7.985376 8.986780 4.485516 6.090908 26 C 5.255764 2.374225 3.622611 2.353468 3.021832 27 C 6.417354 3.623484 2.346008 2.642538 3.658387 28 C 7.585749 4.077983 1.340607 4.027825 4.680062 29 C 7.827125 3.615584 2.348804 4.939849 5.159414 30 C 6.910550 2.342822 3.606040 4.791377 4.727206 31 C 5.590328 1.354131 4.064713 3.680789 3.696754 32 H 7.958659 6.951036 6.861275 4.774664 3.120917 33 H 6.794864 3.464485 4.972691 4.250330 2.136359 34 H 4.125042 4.779873 5.735083 0.975352 3.190011 35 H 2.837854 2.280414 6.220944 3.353738 4.118996 36 H 2.449668 7.230000 10.607333 6.051933 6.827120 37 H 4.422242 8.722989 11.369997 6.590900 7.274557 38 H 6.770290 10.805765 12.693034 7.999811 8.783518 39 H 7.118048 9.749370 9.771570 5.811497 7.442686 40 H 4.918930 7.365142 7.976880 3.632585 5.589621 41 H 6.558009 4.511634 2.590806 2.242191 3.761012 42 H 8.861002 4.504017 2.591438 5.983624 6.128573 43 H 7.348254 2.553651 4.506439 5.760762 5.460259 44 H 4.157653 2.309339 6.128252 3.357542 2.073991 45 H 3.482625 3.832946 6.766297 2.730795 2.038833 46 H 4.209649 4.649935 5.476886 2.607624 5.160693 47 H 3.466748 4.391339 6.574074 3.932591 5.952671 48 H 4.608260 3.474722 4.879398 3.345554 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407443 6.399589 0.000000 9 N 9.147753 11.213715 7.629165 0.000000 10 C 1.320563 1.357126 5.695730 9.899183 0.000000 11 C 2.202454 1.319406 5.645927 11.307573 2.083457 12 C 2.425763 3.598469 3.370366 10.045694 3.464658 13 C 3.299303 4.400736 2.971880 10.016482 4.284946 14 C 4.597965 5.887665 2.477623 10.048624 5.715032 15 C 5.727995 6.915271 3.170484 10.356418 6.766448 16 C 4.681941 6.409821 1.303354 8.889254 5.953003 17 C 5.983632 8.011767 2.305145 7.757166 7.300076 18 C 5.197022 7.331403 1.377311 6.860093 6.498352 19 C 8.210814 10.337930 6.484091 1.162016 9.048362 20 C 5.583632 7.822391 2.460840 5.391211 6.796471 21 C 6.493465 8.751379 3.730163 4.830019 7.663113 22 C 7.220348 9.469330 4.874549 3.508034 8.277824 23 C 7.151540 9.348792 5.086616 2.591456 8.110700 24 C 6.331484 8.480341 4.247782 3.510869 7.290564 25 C 5.495757 7.678208 2.867030 4.833141 6.592532 26 C 4.047809 4.375082 4.429342 11.356319 4.673531 27 C 4.427015 4.466431 5.190007 11.531329 4.796136 28 C 5.519082 5.054732 6.539371 12.847352 5.656096 29 C 6.211282 5.533501 7.210299 13.932695 6.339063 30 C 5.947895 5.455657 6.688419 13.798165 6.246282 31 C 4.934785 4.898450 5.362024 12.575454 5.464429 32 H 2.099310 2.149225 6.308731 9.585594 1.081598 33 H 3.231160 2.146963 6.147773 12.257563 3.143788 34 H 3.198251 4.959847 1.940035 8.170487 4.321211 35 H 5.080251 6.138092 3.321386 10.944605 6.141167 36 H 6.850772 8.902084 3.348495 7.711348 8.151832 37 H 6.858289 9.078480 4.070720 5.633919 8.056197 38 H 8.050630 10.283112 5.833970 3.487420 9.077175 39 H 6.597219 8.623132 4.888287 3.493158 7.431653 40 H 5.087755 7.157465 2.517921 5.648651 6.159683 41 H 4.208793 4.508561 4.934873 10.726434 4.582100 42 H 7.160720 6.261833 8.283991 14.935701 7.167774 43 H 6.743664 6.137946 7.447229 14.707748 7.019602 44 H 3.253559 3.964679 4.090119 10.980787 4.115315 45 H 2.502572 4.182252 2.757482 9.223700 3.735544 46 H 5.619892 6.927979 2.987947 9.629838 6.637206 47 H 6.623556 7.908472 3.466887 10.530180 7.726163 48 H 6.082414 6.931893 4.177898 11.320049 6.979337 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369742 1.552581 0.000000 14 C 4.789377 2.543931 1.564330 0.000000 15 C 5.876950 3.914955 2.558541 1.532841 0.000000 16 C 5.439771 2.965330 2.520033 1.502987 2.479411 17 C 7.200654 4.781542 4.814417 3.912116 4.671184 18 C 6.653077 4.379671 4.269478 3.668593 4.344504 19 C 10.345562 8.967802 8.932330 8.917770 9.256030 20 C 7.362026 5.360791 5.283603 4.931354 5.474619 21 C 8.355234 6.404945 6.529034 6.143693 6.764601 22 C 9.231569 7.485506 7.596229 7.341413 7.878848 23 C 9.227456 7.676944 7.631443 7.540367 7.927118 24 C 8.336105 6.830737 6.599255 6.595192 6.865340 25 C 7.360758 5.630793 5.342871 5.233300 5.556223 26 C 3.298543 2.513519 1.523522 2.534445 2.996437 27 C 3.697009 3.578314 2.531584 3.620623 3.664301 28 C 4.367182 4.718800 3.806459 4.768361 4.659536 29 C 4.692721 5.077797 4.349494 5.121799 5.099152 30 C 4.379340 4.391189 3.847979 4.419978 4.640401 31 C 3.689195 3.108520 2.562030 3.122543 3.617470 32 H 3.127793 4.450580 5.212162 6.616901 7.616008 33 H 1.081251 2.861441 3.567814 4.866342 5.897115 34 H 4.331498 2.644311 1.922163 2.491938 3.088023 35 H 4.919497 2.741594 2.168123 1.093890 2.155003 36 H 8.121505 5.739928 5.873744 4.948481 5.670673 37 H 8.602729 6.557185 6.819706 6.309599 7.042936 38 H 10.072318 8.348309 8.559059 8.273626 8.858613 39 H 8.581059 7.288034 6.941251 7.071714 7.207662 40 H 6.804820 5.139533 4.623157 4.606738 4.782847 41 H 3.967096 3.815769 2.721548 3.861042 3.816135 42 H 5.525353 6.125504 5.433292 6.173157 6.064316 43 H 5.038034 5.072266 4.697020 5.094319 5.353667 44 H 2.734478 1.091648 2.187362 2.820475 4.229291 45 H 3.303463 1.091639 2.176961 2.726908 4.170089 46 H 6.042050 4.213964 2.776882 2.166411 1.092301 47 H 6.835197 4.710729 3.511545 2.171985 1.093121 48 H 5.861897 4.238157 2.825151 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229201 0.000000 21 C 4.719914 3.027771 2.501814 3.716848 1.401822 22 C 5.975463 4.404755 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423042 25 C 4.156104 3.761268 2.484606 3.718625 1.401161 26 C 3.860883 6.241380 5.755246 10.300163 6.765642 27 C 4.871231 7.236136 6.556593 10.540032 7.376695 28 C 6.125650 8.527967 7.909055 11.876575 8.756629 29 C 6.573432 8.982765 8.551637 12.922252 9.550058 30 C 5.866977 8.208802 7.960309 12.737006 9.094015 31 C 4.524784 6.846647 6.606912 11.493843 7.764302 32 H 6.732508 7.888363 6.999150 8.828221 7.084279 33 H 5.726789 7.628300 7.211467 11.266634 8.067325 34 H 2.451104 4.200383 3.185384 7.108879 3.792866 35 H 2.118398 4.258545 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213957 6.603452 2.937840 37 H 4.826421 2.740225 2.728120 4.582708 2.161615 38 H 6.864515 5.069581 4.647754 2.671565 3.407098 39 H 6.181797 5.880672 4.631872 2.674022 3.406832 40 H 3.774983 4.030347 2.683312 4.593830 2.150249 41 H 4.889459 7.136067 6.280206 9.778163 6.913796 42 H 7.638218 10.049857 9.628576 13.940958 10.620975 43 H 6.510790 8.766366 8.659658 13.628458 9.868003 44 H 3.388307 5.143723 5.011413 9.887127 6.131583 45 H 2.546029 3.913099 3.528344 8.131798 4.476690 46 H 2.764295 4.797982 4.187319 8.566623 5.081699 47 H 2.690421 4.481687 4.391619 9.421622 5.574945 48 H 3.434131 5.704586 5.400961 10.235594 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384593 0.000000 23 C 2.410571 1.401527 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037602 9.080605 9.038034 7.930057 6.717716 27 C 8.707732 9.617755 9.376164 8.155198 7.068181 28 C 10.090600 11.001343 10.736285 9.493939 8.430748 29 C 10.847256 11.857700 11.719388 10.531990 9.387511 30 C 10.325630 11.435620 11.459811 10.366924 9.134051 31 C 8.970778 10.104168 10.188846 9.147703 7.883546 32 H 7.856353 8.302388 8.032829 7.270345 6.765201 33 H 9.090425 10.050069 10.099598 9.188364 8.133976 34 H 5.120954 6.012350 5.856927 4.738828 3.549821 35 H 6.800448 8.070160 8.399507 7.541860 6.166781 36 H 2.929408 4.249295 5.271605 5.283644 4.287654 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262541 9.057907 8.684974 7.412162 6.426444 42 H 11.924956 12.924546 12.757690 11.549902 10.427108 43 H 11.052807 12.215042 12.322642 11.275964 10.010495 44 H 7.097365 8.255527 8.567670 7.788482 6.551780 45 H 5.418707 6.521406 6.821671 6.100849 4.908227 46 H 6.437714 7.422974 7.300843 6.143243 4.914358 47 H 6.771936 7.925517 8.078734 7.113242 5.803320 48 H 7.827887 8.929392 8.929066 7.816124 6.534963 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826118 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380417 2.724132 2.395103 1.384801 32 H 5.649044 5.638987 6.474541 7.246117 7.254693 33 H 3.121874 3.604801 4.014622 4.035505 3.598847 34 H 3.194433 3.608133 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993998 5.048542 4.095294 36 H 7.295117 8.312036 9.598534 10.022272 9.203345 37 H 8.338233 9.149184 10.518466 11.161001 10.515037 38 H 10.059386 10.641811 12.027401 12.854205 12.386086 39 H 8.155147 8.195945 9.481291 10.612243 10.588788 40 H 5.896977 6.131464 7.471924 8.478032 8.316502 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965855 4.034611 45 H 3.459108 4.487518 5.711464 6.131350 5.425713 46 H 3.320580 3.653285 4.737902 5.443978 5.226276 47 H 4.006243 4.726041 5.640874 5.962958 5.409413 48 H 2.663617 3.188236 3.928227 4.239068 3.853188 31 32 33 34 35 31 C 0.000000 32 H 6.506832 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433169 4.951913 4.910478 0.000000 35 H 2.824019 7.117038 4.795812 3.492951 0.000000 36 H 7.843573 8.688681 8.556293 5.241778 5.201965 37 H 9.137496 8.315104 9.275463 5.649714 6.813029 38 H 11.038952 9.057767 10.896040 7.036255 8.940054 39 H 9.446136 7.324151 9.455336 5.024236 8.080817 40 H 7.124799 6.403475 7.536278 2.762055 5.623163 41 H 3.368414 5.283135 4.149006 3.165932 4.518270 42 H 3.389596 8.032585 4.802494 6.928984 6.056087 43 H 2.135099 8.047881 4.126004 6.554352 4.566536 44 H 2.794039 5.150829 2.702182 3.633598 2.572184 45 H 4.099028 4.582074 3.798097 2.546472 3.019065 46 H 4.247925 7.379912 6.214268 2.662288 3.061599 47 H 4.429262 8.570766 6.827297 3.900320 2.516915 48 H 3.068381 7.874470 5.718088 3.756734 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309150 0.000000 38 H 4.710869 2.459147 0.000000 39 H 6.298200 4.957104 4.301408 0.000000 40 H 4.758650 4.297479 4.956860 2.475169 0.000000 41 H 8.213063 8.815038 10.103630 7.350890 5.444909 42 H 11.085365 12.244311 13.926237 11.589031 9.497599 43 H 9.711230 11.158583 13.134063 11.550434 9.235028 44 H 6.035357 7.109122 9.065106 8.302729 6.104944 45 H 4.819089 5.519201 7.341730 6.673080 4.592400 46 H 5.809586 6.874461 8.449166 6.369766 4.033486 47 H 5.372379 6.959672 8.856035 7.531708 5.145104 48 H 6.701129 8.108008 9.919667 8.081824 5.695783 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459622 5.965282 4.514081 0.000000 45 H 4.563388 7.190072 6.074722 1.773867 0.000000 46 H 3.492362 6.400421 6.061844 4.762903 4.395576 47 H 4.894380 6.878341 5.989839 4.918716 4.817701 48 H 3.550518 5.137163 4.551632 4.417715 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773967 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311362 0.0724233 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211449869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000027 -0.000013 0.000018 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2362 1275. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1615 1398. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000363 -0.000001130 -0.000000752 2 9 0.000000004 -0.000000237 -0.000000244 3 9 0.000001141 0.000001329 0.000000430 4 8 0.000000597 0.000000252 -0.000000300 5 7 -0.000000981 0.000000663 0.000000195 6 7 -0.000000513 0.000000349 0.000000967 7 7 -0.000000876 0.000000822 0.000001186 8 7 -0.000000221 -0.000000247 -0.000000613 9 7 -0.000000283 -0.000000048 0.000000007 10 6 -0.000000728 0.000000666 0.000000958 11 6 -0.000000908 0.000000110 0.000001054 12 6 -0.000000231 -0.000000566 -0.000000023 13 6 -0.000000335 0.000000864 0.000000010 14 6 0.000000349 -0.000000336 -0.000000541 15 6 0.000000805 -0.000000231 -0.000000453 16 6 0.000000498 -0.000000589 -0.000000437 17 6 -0.000000212 -0.000000825 -0.000000904 18 6 -0.000000134 -0.000000916 -0.000000129 19 6 -0.000000160 -0.000000306 0.000000098 20 6 -0.000000115 -0.000000544 -0.000000232 21 6 -0.000000460 -0.000000788 -0.000000736 22 6 -0.000000152 -0.000000808 -0.000000380 23 6 -0.000000386 -0.000000209 -0.000000032 24 6 -0.000000058 -0.000000009 -0.000000121 25 6 0.000000132 -0.000000178 -0.000000120 26 6 0.000000493 0.000000188 0.000000122 27 6 0.000000534 0.000000739 0.000000384 28 6 0.000000333 0.000001129 0.000000619 29 6 0.000000814 0.000000747 0.000000170 30 6 0.000000348 0.000000388 0.000000195 31 6 0.000000081 0.000000380 0.000000052 32 1 -0.000000993 0.000000871 0.000001296 33 1 -0.000000630 0.000000494 0.000000783 34 1 0.000000101 -0.000000005 0.000000501 35 1 0.000000122 -0.000000485 -0.000000430 36 1 -0.000000240 -0.000001363 -0.000000860 37 1 -0.000000594 -0.000001078 -0.000000552 38 1 -0.000000615 -0.000000906 -0.000000357 39 1 0.000000260 0.000000242 0.000000119 40 1 0.000000266 0.000000059 -0.000000156 41 1 0.000000631 0.000000910 0.000000351 42 1 0.000000759 0.000001001 0.000000403 43 1 0.000000283 0.000000268 0.000000063 44 1 -0.000000510 -0.000000229 0.000000037 45 1 -0.000000626 -0.000000164 0.000000256 46 1 0.000000915 0.000000085 -0.000000532 47 1 0.000000891 -0.000000404 -0.000000864 48 1 0.000000968 0.000000043 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001363 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000094 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 42 DE= -3.27D-11 DEPred=-2.46D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00236 0.00261 0.00311 0.00357 0.00771 Eigenvalues --- 0.00919 0.00982 0.01373 0.01510 0.01632 Eigenvalues --- 0.01804 0.01883 0.02041 0.02075 0.02078 Eigenvalues --- 0.02139 0.02150 0.02181 0.02184 0.02192 Eigenvalues --- 0.02204 0.02212 0.02218 0.02235 0.02241 Eigenvalues --- 0.02249 0.02260 0.02270 0.02271 0.02392 Eigenvalues --- 0.02434 0.02491 0.02765 0.03159 0.04516 Eigenvalues --- 0.04715 0.04901 0.05188 0.05418 0.05564 Eigenvalues --- 0.05623 0.05952 0.06478 0.06885 0.07194 Eigenvalues --- 0.07481 0.08337 0.08876 0.09632 0.12699 Eigenvalues --- 0.14847 0.15507 0.15820 0.15922 0.15931 Eigenvalues --- 0.15989 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16013 0.16099 0.16129 0.16728 0.18676 Eigenvalues --- 0.19219 0.19675 0.21008 0.21891 0.21993 Eigenvalues --- 0.22192 0.22948 0.22962 0.23467 0.23710 Eigenvalues --- 0.23898 0.24405 0.24654 0.24898 0.24959 Eigenvalues --- 0.25046 0.25134 0.25245 0.25838 0.26816 Eigenvalues --- 0.28017 0.29236 0.30164 0.30447 0.31050 Eigenvalues --- 0.33166 0.33419 0.33940 0.34447 0.34516 Eigenvalues --- 0.34616 0.34717 0.34798 0.35193 0.35336 Eigenvalues --- 0.35421 0.35452 0.35469 0.35502 0.35513 Eigenvalues --- 0.35757 0.35909 0.35972 0.36145 0.36382 Eigenvalues --- 0.39109 0.39544 0.41158 0.41879 0.42422 Eigenvalues --- 0.43199 0.44524 0.45462 0.45551 0.46629 Eigenvalues --- 0.46966 0.47080 0.47342 0.47550 0.47829 Eigenvalues --- 0.48134 0.48627 0.49587 0.50612 0.52779 Eigenvalues --- 0.52984 0.53950 0.54527 0.56146 0.59383 Eigenvalues --- 0.63168 0.65112 1.26557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.15275732D-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= 2.36015090D-03 Quartic linear search produced a step of -0.21252. Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 -0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 -0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 -0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 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1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10641 A5 2.26204 -0.00000 -0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 0.00000 -0.00000 1.78616 A7 1.78412 0.00000 -0.00000 0.00000 -0.00000 1.78412 A8 1.96107 0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 -0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 -0.00000 0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 -0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 -0.00000 0.00000 0.00000 0.00000 1.85521 A18 1.92709 -0.00000 -0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 -0.00000 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0.00000 0.00000 2.09412 A58 2.09695 0.00000 -0.00000 0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 -0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 -0.00000 0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 -0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 -0.00000 0.00000 2.09364 A66 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 -0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 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0.00430 0.00000 -0.00000 0.00000 0.00000 0.00430 D101 -3.12462 0.00000 0.00000 0.00000 0.00000 -3.12461 D102 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 -0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 -0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 -0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 -0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.706668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961781 7.972957 6.685673 2 9 0 -2.018490 10.802736 2.800188 3 9 0 2.366564 9.395201 -0.054852 4 8 0 1.083369 8.432576 4.455563 5 7 0 1.115343 11.190439 5.099055 6 7 0 2.097013 10.918143 5.982120 7 7 0 2.730088 12.575604 4.579136 8 7 0 -0.484685 7.382131 6.489049 9 7 0 3.758528 4.215893 11.982158 10 6 0 3.039223 11.773510 5.629313 11 6 0 1.511184 12.175260 4.271194 12 6 0 -0.112703 10.433349 5.106640 13 6 0 -0.057037 9.194296 4.172749 14 6 0 -1.349046 8.335062 4.371641 15 6 0 -1.352194 7.108877 3.451825 16 6 0 -1.469130 7.889815 5.802132 17 6 0 -2.181900 7.279895 8.045553 18 6 0 -0.861544 7.036550 7.767931 19 6 0 2.977813 4.698312 11.269390 20 6 0 0.125556 6.445505 8.681324 21 6 0 -0.111921 6.374140 10.061040 22 6 0 0.817365 5.800540 10.912223 23 6 0 2.015291 5.290130 10.393830 24 6 0 2.267890 5.364783 9.018334 25 6 0 1.329350 5.937701 8.175096 26 6 0 0.056481 9.651383 2.723852 27 6 0 1.173922 9.306739 1.963448 28 6 0 1.281473 9.742293 0.651781 29 6 0 0.308404 10.522347 0.047119 30 6 0 -0.810997 10.873872 0.793769 31 6 0 -0.916159 10.437341 2.103752 32 1 0 3.982972 11.823830 6.155299 33 1 0 0.886191 12.564594 3.479420 34 1 0 0.931531 8.013625 5.323168 35 1 0 -2.212464 8.963243 4.133955 36 1 0 -2.731953 7.071846 8.951960 37 1 0 -1.024060 6.787017 10.479749 38 1 0 0.627605 5.751934 11.979084 39 1 0 3.196248 4.971265 8.618320 40 1 0 1.519987 5.990439 7.109050 41 1 0 1.954602 8.701570 2.407147 42 1 0 0.428270 10.844585 -0.981054 43 1 0 -1.604696 11.481731 0.373488 44 1 0 -0.937370 11.088966 4.820658 45 1 0 -0.265816 10.108335 6.137465 46 1 0 -0.463429 6.500627 3.634169 47 1 0 -2.239538 6.496796 3.633185 48 1 0 -1.354711 7.415228 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898412 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641970 4.240219 4.787179 0.000000 5 N 5.430699 3.905895 5.599214 2.832121 0.000000 6 N 5.895804 5.203400 6.231937 3.088023 1.348193 7 N 7.617036 5.371844 5.632136 4.460003 2.190068 8 N 2.554161 5.259353 7.416517 2.774400 4.358370 9 N 9.345097 12.691296 13.177724 9.032526 10.149277 10 C 7.181376 5.875952 6.198271 4.045354 2.079053 11 C 6.595186 4.062792 5.212972 3.771564 1.346074 12 C 4.082172 3.014663 5.819409 2.420244 1.442685 13 C 4.030384 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001171 5.875670 2.435816 3.841292 15 C 3.714186 3.809616 5.599395 2.948159 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250640 17 C 1.714008 6.320677 9.527833 4.987853 5.903052 18 C 2.541483 6.340438 8.785206 4.086974 5.318438 19 C 8.186119 11.573868 12.274887 7.997618 9.148199 20 C 3.980877 7.626936 9.489131 4.766856 6.027166 21 C 4.697981 8.715931 10.844399 6.089931 7.023120 22 C 6.071661 9.943297 11.644670 6.977595 7.933015 23 C 6.761600 10.213893 11.231650 6.782806 7.978609 24 C 6.292324 9.306435 9.928581 5.624351 7.115292 25 C 4.977394 7.985376 8.986778 4.485514 6.090902 26 C 5.255763 2.374225 3.622611 2.353468 3.021833 27 C 6.417354 3.623484 2.346008 2.642537 3.658387 28 C 7.585750 4.077983 1.340607 4.027823 4.680061 29 C 7.827127 3.615584 2.348804 4.939848 5.159415 30 C 6.910551 2.342822 3.606040 4.791376 4.727207 31 C 5.590328 1.354131 4.064713 3.680789 3.696755 32 H 7.958650 6.951039 6.861267 4.774662 3.120918 33 H 6.794857 3.464488 4.972689 4.250330 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190010 35 H 2.837853 2.280415 6.220948 3.353738 4.118995 36 H 2.449669 7.229998 10.607333 6.051930 6.827106 37 H 4.422242 8.722990 11.369995 6.590898 7.274548 38 H 6.770291 10.805765 12.693029 7.999808 8.783509 39 H 7.118048 9.749370 9.771566 5.811496 7.442683 40 H 4.918930 7.365142 7.976879 3.632584 5.589618 41 H 6.558010 4.511634 2.590806 2.242190 3.761010 42 H 8.861004 4.504017 2.591438 5.983623 6.128573 43 H 7.348255 2.553651 4.506439 5.760762 5.460261 44 H 4.157648 2.309339 6.128247 3.357542 2.073990 45 H 3.482615 3.832946 6.766296 2.730798 2.038834 46 H 4.209655 4.649933 5.476887 2.607624 5.160693 47 H 3.466753 4.391340 6.574082 3.932591 5.952671 48 H 4.608262 3.474719 4.879408 3.345557 5.255736 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407440 6.399586 0.000000 9 N 9.147745 11.213705 7.629165 0.000000 10 C 1.320563 1.357126 5.695726 9.899172 0.000000 11 C 2.202454 1.319406 5.645924 11.307565 2.083457 12 C 2.425764 3.598468 3.370365 10.045692 3.464658 13 C 3.299303 4.400734 2.971880 10.016481 4.284945 14 C 4.597964 5.887664 2.477623 10.048624 5.715031 15 C 5.727995 6.915270 3.170485 10.356419 6.766448 16 C 4.681937 6.409818 1.303353 8.889254 5.952999 17 C 5.983619 8.011754 2.305145 7.757167 7.300063 18 C 5.197013 7.331395 1.377311 6.860093 6.498343 19 C 8.210806 10.337920 6.484092 1.162016 9.048352 20 C 5.583622 7.822381 2.460840 5.391211 6.796460 21 C 6.493454 8.751368 3.730164 4.830020 7.663101 22 C 7.220338 9.469318 4.874549 3.508034 8.277812 23 C 7.151531 9.348782 5.086616 2.591456 8.110689 24 C 6.331477 8.480333 4.247781 3.510869 7.290556 25 C 5.495749 7.678200 2.867029 4.833140 6.592523 26 C 4.047809 4.375080 4.429343 11.356317 4.673530 27 C 4.427013 4.466425 5.190006 11.531325 4.796132 28 C 5.519080 5.054726 6.539371 12.847347 5.656091 29 C 6.211281 5.533498 7.210300 13.932691 6.339060 30 C 5.947896 5.455656 6.688419 13.798163 6.246282 31 C 4.934786 4.898450 5.362025 12.575453 5.464429 32 H 2.099310 2.149225 6.308728 9.585582 1.081598 33 H 3.231160 2.146963 6.147772 12.257556 3.143788 34 H 3.198248 4.959843 1.940034 8.170485 4.321207 35 H 5.080250 6.138091 3.321386 10.944604 6.141166 36 H 6.850756 8.902069 3.348495 7.711349 8.151816 37 H 6.858277 9.078469 4.070721 5.633920 8.056185 38 H 8.050618 10.283099 5.833971 3.487421 9.077162 39 H 6.597214 8.623125 4.888287 3.493157 7.431646 40 H 5.087750 7.157458 2.517920 5.648651 6.159677 41 H 4.208790 4.508554 4.934873 10.726429 4.582093 42 H 7.160719 6.261829 8.283992 14.935697 7.167770 43 H 6.743666 6.137946 7.447230 14.707746 7.019602 44 H 3.253560 3.964678 4.090120 10.980787 4.115315 45 H 2.502574 4.182253 2.757482 9.223701 3.735547 46 H 5.619891 6.927976 2.987949 9.629841 6.637203 47 H 6.623555 7.908471 3.466885 10.530179 7.726162 48 H 6.082416 6.931895 4.177899 11.320051 6.979339 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369740 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876949 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965328 2.520033 1.502987 2.479412 17 C 7.200642 4.781533 4.814414 3.912116 4.671188 18 C 6.653070 4.379666 4.269477 3.668594 4.344507 19 C 10.345554 8.967799 8.932329 8.917770 9.256032 20 C 7.362018 5.360787 5.283601 4.931354 5.474621 21 C 8.355225 6.404941 6.529033 6.143693 6.764603 22 C 9.231560 7.485502 7.596227 7.341414 7.878850 23 C 9.227448 7.676942 7.631441 7.540367 7.927120 24 C 8.336098 6.830734 6.599254 6.595191 6.865341 25 C 7.360751 5.630790 5.342870 5.233299 5.556224 26 C 3.298542 2.513518 1.523521 2.534446 2.996439 27 C 3.697005 3.578312 2.531584 3.620624 3.664305 28 C 4.367178 4.718798 3.806458 4.768363 4.659541 29 C 4.692719 5.077796 4.349494 5.121801 5.099156 30 C 4.379340 4.391188 3.847979 4.419979 4.640403 31 C 3.689195 3.108520 2.562030 3.122545 3.617471 32 H 3.127793 4.450581 5.212161 6.616899 7.616006 33 H 1.081251 2.861440 3.567814 4.866342 5.897117 34 H 4.331495 2.644310 1.922164 2.491939 3.088024 35 H 4.919496 2.741592 2.168123 1.093890 2.155004 36 H 8.121490 5.739918 5.873740 4.948482 5.670678 37 H 8.602719 6.557180 6.819705 6.309600 7.042939 38 H 10.072308 8.348304 8.559057 8.273627 8.858615 39 H 8.581054 7.288033 6.941251 7.071713 7.207662 40 H 6.804816 5.139531 4.623156 4.606737 4.782847 41 H 3.967091 3.815767 2.721548 3.861044 3.816140 42 H 5.525351 6.125503 5.433292 6.173159 6.064320 43 H 5.038035 5.072266 4.697019 5.094321 5.353668 44 H 2.734476 1.091648 2.187361 2.820475 4.229290 45 H 3.303463 1.091639 2.176962 2.726907 4.170088 46 H 6.042048 4.213963 2.776882 2.166411 1.092301 47 H 6.835197 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825153 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736402 6.609110 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027771 2.501814 3.716849 1.401822 22 C 5.975463 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941112 3.761870 2.452637 2.423041 25 C 4.156104 3.761268 2.484606 3.718625 1.401161 26 C 3.860883 6.241378 5.755245 10.300161 6.765641 27 C 4.871232 7.236134 6.556592 10.540028 7.376693 28 C 6.125651 8.527966 7.909055 11.876571 8.756627 29 C 6.573434 8.982765 8.551637 12.922249 9.550057 30 C 5.866978 8.208801 7.960310 12.737004 9.094014 31 C 4.524785 6.846646 6.606912 11.493842 7.764302 32 H 6.732504 7.888349 6.999140 8.828210 7.084268 33 H 5.726787 7.628289 7.211461 11.266628 8.067319 34 H 2.451103 4.200380 3.185382 7.108877 3.792863 35 H 2.118397 4.258543 4.329308 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603452 2.937840 37 H 4.826422 2.740225 2.728120 4.582708 2.161615 38 H 6.864516 5.069581 4.647754 2.671565 3.407098 39 H 6.181797 5.880673 4.631872 2.674021 3.406832 40 H 3.774982 4.030348 2.683312 4.593831 2.150249 41 H 4.889459 7.136065 6.280205 9.778159 6.913794 42 H 7.638220 10.049857 9.628576 13.940955 10.620974 43 H 6.510792 8.766366 8.659659 13.628457 9.868003 44 H 3.388307 5.143717 5.011412 9.887127 6.131581 45 H 2.546025 3.913088 3.528339 8.131798 4.476686 46 H 2.764298 4.797990 4.187325 8.566627 5.081704 47 H 2.690421 4.481691 4.391620 9.421621 5.574945 48 H 3.434131 5.704589 5.400963 10.235597 6.523070 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037600 9.080603 9.038032 7.930055 6.717715 27 C 8.707729 9.617752 9.376161 8.155195 7.068179 28 C 10.090598 11.001340 10.736282 9.493936 8.430746 29 C 10.847254 11.857698 11.719385 10.531987 9.387509 30 C 10.325629 11.435619 11.459810 10.366922 9.134050 31 C 8.970777 10.104167 10.188845 9.147702 7.883546 32 H 7.856341 8.302375 8.032817 7.270335 6.765191 33 H 9.090417 10.050061 10.099592 9.188359 8.133971 34 H 5.120951 6.012347 5.856925 4.738826 3.549819 35 H 6.800447 8.070159 8.399506 7.541860 6.166780 36 H 2.929406 4.249295 5.271605 5.283644 4.287655 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262538 9.057903 8.684970 7.412158 6.426442 42 H 11.924954 12.924543 12.757687 11.549900 10.427106 43 H 11.052807 12.215041 12.322641 11.275963 10.010494 44 H 7.097363 8.255526 8.567669 7.788482 6.551779 45 H 5.418704 6.521403 6.821671 6.100849 4.908227 46 H 6.437719 7.422979 7.300847 6.143246 4.914362 47 H 6.771937 7.925517 8.078734 7.113241 5.803319 48 H 7.827889 8.929394 8.929069 7.816126 6.534965 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649042 5.638982 6.474535 7.246114 7.254692 33 H 3.121875 3.604800 4.014620 4.035505 3.598849 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036918 4.994001 5.048546 4.095297 36 H 7.295115 8.312034 9.598533 10.022272 9.203344 37 H 8.338231 9.149181 10.518464 11.161001 10.515036 38 H 10.059384 10.641808 12.027398 12.854203 12.386085 39 H 8.155146 8.195943 9.481288 10.612241 10.588786 40 H 5.896976 6.131463 7.471922 8.478031 8.316501 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729648 3.974612 4.910837 4.965852 4.034609 45 H 3.459108 4.487518 5.711463 6.131350 5.425712 46 H 3.320579 3.653285 4.737902 5.443977 5.226275 47 H 4.006246 4.726047 5.640881 5.962964 5.409419 48 H 2.663621 3.188244 3.928236 4.239074 3.853191 31 32 33 34 35 31 C 0.000000 32 H 6.506832 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951909 4.910477 0.000000 35 H 2.824021 7.117037 4.795812 3.492951 0.000000 36 H 7.843572 8.688664 8.556281 5.241774 5.201963 37 H 9.137496 8.315090 9.275455 5.649711 6.813029 38 H 11.038951 9.057753 10.896031 7.036252 8.940053 39 H 9.446136 7.324143 9.455333 5.024234 8.080817 40 H 7.124799 6.403467 7.536275 2.762053 5.623162 41 H 3.368415 5.283127 4.149004 3.165931 4.518272 42 H 3.389596 8.032580 4.802494 6.928984 6.056091 43 H 2.135099 8.047881 4.126006 6.554352 4.566539 44 H 2.794037 5.150830 2.702179 3.633598 2.572183 45 H 4.099028 4.582077 3.798095 2.546474 3.019061 46 H 4.247923 7.379909 6.214267 2.662290 3.061599 47 H 4.429265 8.570763 6.827299 3.900320 2.516916 48 H 3.068383 7.874471 5.718091 3.756737 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309148 0.000000 38 H 4.710868 2.459146 0.000000 39 H 6.298201 4.957104 4.301407 0.000000 40 H 4.758650 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815036 10.103626 7.350887 5.444908 42 H 11.085365 12.244310 13.926234 11.589029 9.497598 43 H 9.711229 11.158584 13.134063 11.550433 9.235027 44 H 6.035349 7.109121 9.065105 8.302729 6.104943 45 H 4.819075 5.519196 7.341727 6.673082 4.592401 46 H 5.809595 6.874467 8.449172 6.369768 4.033488 47 H 5.372386 6.959674 8.856036 7.531707 5.145102 48 H 6.701133 8.108010 9.919670 8.081826 5.695785 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459619 5.965279 4.514078 0.000000 45 H 4.563389 7.190071 6.074721 1.773867 0.000000 46 H 3.492364 6.400420 6.061842 4.762901 4.395577 47 H 4.894386 6.878348 5.989843 4.918716 4.817698 48 H 3.550528 5.137169 4.551633 4.417713 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724234 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0215179266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000004 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2813 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1155. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000147 -0.000000998 -0.000000775 2 9 -0.000000033 -0.000000207 -0.000000160 3 9 0.000000972 0.000001366 0.000000549 4 8 0.000000210 0.000000307 0.000000185 5 7 -0.000000546 0.000000256 0.000000546 6 7 -0.000000729 0.000000302 0.000000719 7 7 -0.000000829 0.000000821 0.000001124 8 7 0.000000094 -0.000000337 -0.000000356 9 7 -0.000000232 -0.000000103 0.000000093 10 6 -0.000000969 0.000000681 0.000001040 11 6 -0.000000763 0.000000502 0.000000873 12 6 -0.000000453 -0.000000071 0.000000254 13 6 0.000000090 0.000000166 0.000000050 14 6 0.000000228 -0.000000261 -0.000000398 15 6 0.000000852 -0.000000114 -0.000000571 16 6 0.000000187 -0.000000523 -0.000000462 17 6 -0.000000290 -0.000001115 -0.000000753 18 6 -0.000000096 -0.000000631 -0.000000525 19 6 -0.000000375 -0.000000118 -0.000000162 20 6 -0.000000150 -0.000000574 -0.000000324 21 6 -0.000000384 -0.000000750 -0.000000369 22 6 -0.000000346 -0.000000780 -0.000000330 23 6 -0.000000187 -0.000000318 -0.000000090 24 6 0.000000083 -0.000000030 0.000000008 25 6 0.000000142 -0.000000278 -0.000000207 26 6 0.000000311 0.000000342 0.000000132 27 6 0.000000547 0.000000766 0.000000292 28 6 0.000000666 0.000000997 0.000000427 29 6 0.000000625 0.000000824 0.000000294 30 6 0.000000386 0.000000418 0.000000093 31 6 0.000000218 0.000000172 0.000000033 32 1 -0.000001027 0.000000853 0.000001278 33 1 -0.000000641 0.000000449 0.000000720 34 1 0.000000182 0.000000173 0.000000020 35 1 0.000000126 -0.000000535 -0.000000501 36 1 -0.000000354 -0.000001381 -0.000000875 37 1 -0.000000610 -0.000001113 -0.000000560 38 1 -0.000000671 -0.000000910 -0.000000389 39 1 0.000000242 0.000000281 0.000000064 40 1 0.000000306 0.000000083 -0.000000138 41 1 0.000000606 0.000000892 0.000000362 42 1 0.000000757 0.000001008 0.000000375 43 1 0.000000300 0.000000270 0.000000044 44 1 -0.000000546 -0.000000281 0.000000112 45 1 -0.000000554 -0.000000189 0.000000117 46 1 0.000000925 0.000000053 -0.000000466 47 1 0.000000921 -0.000000386 -0.000000867 48 1 0.000000956 0.000000022 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001381 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000027 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 43 DE= 3.96D-11 DEPred=-5.71D-12 R=-6.93D+00 Trust test=-6.93D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00228 0.00247 0.00305 0.00341 0.00770 Eigenvalues --- 0.00914 0.00990 0.01347 0.01529 0.01632 Eigenvalues --- 0.01804 0.01883 0.02040 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02184 0.02192 Eigenvalues --- 0.02206 0.02212 0.02218 0.02235 0.02241 Eigenvalues --- 0.02248 0.02260 0.02268 0.02271 0.02394 Eigenvalues --- 0.02423 0.02491 0.02764 0.03152 0.04503 Eigenvalues --- 0.04717 0.04878 0.05188 0.05435 0.05564 Eigenvalues --- 0.05623 0.05982 0.06490 0.06913 0.07248 Eigenvalues --- 0.07559 0.08339 0.08866 0.09639 0.12714 Eigenvalues --- 0.14897 0.15590 0.15805 0.15923 0.15943 Eigenvalues --- 0.15989 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16014 0.16101 0.16126 0.16717 0.18732 Eigenvalues --- 0.19194 0.19795 0.20965 0.21746 0.21975 Eigenvalues --- 0.22211 0.22910 0.22998 0.23470 0.23704 Eigenvalues --- 0.23905 0.24475 0.24672 0.24925 0.24957 Eigenvalues --- 0.25049 0.25128 0.25284 0.25839 0.26800 Eigenvalues --- 0.28030 0.29237 0.30242 0.30508 0.31100 Eigenvalues --- 0.33214 0.33336 0.33967 0.34447 0.34515 Eigenvalues --- 0.34606 0.34716 0.34798 0.35212 0.35336 Eigenvalues --- 0.35421 0.35456 0.35469 0.35504 0.35513 Eigenvalues --- 0.35756 0.35922 0.35972 0.36136 0.36401 Eigenvalues --- 0.39091 0.39546 0.41044 0.41844 0.42437 Eigenvalues --- 0.43240 0.44528 0.45530 0.45716 0.46643 Eigenvalues --- 0.46964 0.47076 0.47359 0.47600 0.47881 Eigenvalues --- 0.48137 0.48668 0.49637 0.50771 0.52729 Eigenvalues --- 0.53270 0.53927 0.54550 0.56182 0.59400 Eigenvalues --- 0.63267 0.65121 1.26538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.49724419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27793171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 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0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000026 0.000004 NO Predicted change in Energy=-1.018676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972962 6.685674 2 9 0 -2.018488 10.802731 2.800189 3 9 0 2.366574 9.395212 -0.054845 4 8 0 1.083375 8.432578 4.455566 5 7 0 1.115335 11.190449 5.099051 6 7 0 2.097021 10.918152 5.982097 7 7 0 2.730056 12.575639 4.579126 8 7 0 -0.484683 7.382125 6.489049 9 7 0 3.758514 4.215870 11.982160 10 6 0 3.039216 11.773535 5.629287 11 6 0 1.511151 12.175285 4.271197 12 6 0 -0.112703 10.433347 5.106645 13 6 0 -0.057033 9.194295 4.172752 14 6 0 -1.349040 8.335057 4.371640 15 6 0 -1.352178 7.108869 3.451826 16 6 0 -1.469126 7.889812 5.802131 17 6 0 -2.181897 7.279898 8.045554 18 6 0 -0.861542 7.036548 7.767931 19 6 0 2.977802 4.698293 11.269392 20 6 0 0.125555 6.445499 8.681325 21 6 0 -0.111905 6.374173 10.061046 22 6 0 0.817377 5.800568 10.912229 23 6 0 2.015283 5.290116 10.393831 24 6 0 2.267866 5.364731 9.018330 25 6 0 1.329329 5.937654 8.175092 26 6 0 0.056486 9.651384 2.723855 27 6 0 1.173930 9.306745 1.963452 28 6 0 1.281481 9.742299 0.651786 29 6 0 0.308411 10.522351 0.047123 30 6 0 -0.810993 10.873873 0.793772 31 6 0 -0.916155 10.437340 2.103754 32 1 0 3.982972 11.823858 6.155259 33 1 0 0.886142 12.564623 3.479438 34 1 0 0.931537 8.013623 5.323169 35 1 0 -2.212460 8.963232 4.133950 36 1 0 -2.731949 7.071851 8.951961 37 1 0 -1.024027 6.787085 10.479757 38 1 0 0.627632 5.751992 11.979094 39 1 0 3.196209 4.971180 8.618313 40 1 0 1.519954 5.990364 7.109042 41 1 0 1.954611 8.701577 2.407152 42 1 0 0.428277 10.844590 -0.981049 43 1 0 -1.604693 11.481729 0.373490 44 1 0 -0.937379 11.088956 4.820667 45 1 0 -0.265807 10.108331 6.137470 46 1 0 -0.463412 6.500622 3.634178 47 1 0 -2.239522 6.496787 3.633180 48 1 0 -1.354687 7.415218 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898406 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430694 3.905885 5.599207 2.832128 0.000000 6 N 5.895812 5.203391 6.231908 3.088017 1.348193 7 N 7.617030 5.371824 5.632133 4.460020 2.190068 8 N 2.554162 5.259353 7.416518 2.774402 4.358381 9 N 9.345095 12.691299 13.177730 9.032530 10.149302 10 C 7.181380 5.875937 6.198244 4.045359 2.079052 11 C 6.595173 4.062773 5.212984 3.771583 1.346074 12 C 4.082162 3.014664 5.819409 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001173 5.875669 2.435815 3.841293 15 C 3.714193 3.809621 5.599395 2.948155 5.045915 16 C 1.736539 4.218834 7.161215 2.936510 4.250643 17 C 1.714008 6.320673 9.527833 4.987853 5.903052 18 C 2.541483 6.340436 8.785207 4.086975 5.318445 19 C 8.186118 11.573871 12.274893 7.997622 9.148223 20 C 3.980877 7.626936 9.489133 4.766858 6.027180 21 C 4.697982 8.715919 10.844390 6.089920 7.023107 22 C 6.071661 9.943287 11.644664 6.977587 7.933009 23 C 6.761598 10.213895 11.231654 6.782810 7.978630 24 C 6.292322 9.306447 9.928597 5.624368 7.115340 25 C 4.977392 7.985390 8.986793 4.485534 6.090951 26 C 5.255760 2.374225 3.622611 2.353468 3.021826 27 C 6.417353 3.623484 2.346008 2.642536 3.658381 28 C 7.585748 4.077983 1.340607 4.027823 4.680053 29 C 7.827124 3.615584 2.348804 4.939848 5.159405 30 C 6.910547 2.342822 3.606040 4.791376 4.727196 31 C 5.590323 1.354131 4.064713 3.680789 3.696745 32 H 7.958660 6.951023 6.861229 4.774662 3.120917 33 H 6.794835 3.464466 4.972726 4.250356 2.136359 34 H 4.125040 4.779875 5.735082 0.975353 3.190021 35 H 2.837852 2.280416 6.220946 3.353738 4.118997 36 H 2.449670 7.229993 10.607333 6.051929 6.827105 37 H 4.422244 8.722966 11.369976 6.590877 7.274509 38 H 6.770292 10.805749 12.693016 7.999794 8.783488 39 H 7.118046 9.749391 9.771593 5.811524 7.442752 40 H 4.918927 7.365166 7.976907 3.632622 5.589693 41 H 6.558010 4.511634 2.590806 2.242189 3.761009 42 H 8.861002 4.504017 2.591438 5.983623 6.128563 43 H 7.348250 2.553650 4.506439 5.760762 5.460249 44 H 4.157626 2.309341 6.128254 3.357542 2.073989 45 H 3.482611 3.832953 6.766294 2.730795 2.038834 46 H 4.209659 4.649940 5.476894 2.607620 5.160695 47 H 3.466765 4.391342 6.574080 3.932588 5.952672 48 H 4.608269 3.474727 4.879402 3.345548 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407458 6.399605 0.000000 9 N 9.147781 11.213758 7.629165 0.000000 10 C 1.320563 1.357126 5.695747 9.899226 0.000000 11 C 2.202454 1.319406 5.645937 11.307602 2.083457 12 C 2.425764 3.598468 3.370366 10.045698 3.464658 13 C 3.299296 4.400737 2.971881 10.016485 4.284942 14 C 4.597965 5.887666 2.477623 10.048623 5.715033 15 C 5.727990 6.915274 3.170479 10.356409 6.766445 16 C 4.681947 6.409824 1.303353 8.889253 5.953010 17 C 5.983634 8.011758 2.305145 7.757165 7.300077 18 C 5.197032 7.331411 1.377311 6.860092 6.498366 19 C 8.210841 10.337970 6.484091 1.162016 9.048403 20 C 5.583648 7.822409 2.460840 5.391210 6.796493 21 C 6.493452 8.751364 3.730160 4.830020 7.663104 22 C 7.220343 9.469326 4.874547 3.508034 8.277824 23 C 7.151564 9.348826 5.086615 2.591456 8.110736 24 C 6.331538 8.480410 4.247784 3.510868 7.290635 25 C 5.495811 7.678272 2.867033 4.833140 6.592597 26 C 4.047792 4.375073 4.429344 11.356321 4.673514 27 C 4.426989 4.466424 5.190008 11.531330 4.796112 28 C 5.519053 5.054718 6.539372 12.847353 5.656064 29 C 6.211256 5.533480 7.210300 13.932696 6.339031 30 C 5.947875 5.455634 6.688420 13.798167 6.246255 31 C 4.934769 4.898432 5.362025 12.575456 5.464408 32 H 2.099310 2.149225 6.308752 9.585648 1.081598 33 H 3.231160 2.146963 6.147781 12.257589 3.143787 34 H 3.198253 4.959865 1.940037 8.170488 4.321221 35 H 5.080254 6.138088 3.321386 10.944605 6.141167 36 H 6.850772 8.902072 3.348495 7.711345 8.151831 37 H 6.858251 9.078433 4.070714 5.633921 8.056158 38 H 8.050608 10.283087 5.833967 3.487421 9.077156 39 H 6.597297 8.623232 4.888291 3.493156 7.431753 40 H 5.087839 7.157561 2.517927 5.648651 6.159781 41 H 4.208766 4.508563 4.934875 10.726435 4.582079 42 H 7.160693 6.261810 8.283992 14.935702 7.167739 43 H 6.743647 6.137919 7.447230 14.707750 7.019575 44 H 3.253563 3.964674 4.090114 10.980787 4.115315 45 H 2.502580 4.182253 2.757484 9.223701 3.735549 46 H 5.619885 6.927987 2.987940 9.629826 6.637204 47 H 6.623555 7.908474 3.466882 10.530170 7.726162 48 H 6.082403 6.931891 4.177893 11.320039 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200638 4.781525 4.814411 3.912116 4.671190 18 C 6.653078 4.379663 4.269476 3.668593 4.344504 19 C 10.345589 8.967805 8.932332 8.917769 9.256022 20 C 7.362034 5.360787 5.283602 4.931353 5.474615 21 C 8.355212 6.404919 6.529021 6.143689 6.764602 22 C 9.231557 7.485486 7.596218 7.341410 7.878847 23 C 9.227478 7.676946 7.631444 7.540366 7.927111 24 C 8.336158 6.830758 6.599269 6.595193 6.865327 25 C 7.360808 5.630816 5.342887 5.233302 5.556210 26 C 3.298544 2.513518 1.523521 2.534446 2.996441 27 C 3.697016 3.578312 2.531584 3.620624 3.664305 28 C 4.367185 4.718798 3.806458 4.768362 4.659542 29 C 4.692715 5.077797 4.349494 5.121801 5.099158 30 C 4.379328 4.391189 3.847979 4.419979 4.640407 31 C 3.689184 3.108521 2.562031 3.122545 3.617475 32 H 3.127792 4.450581 5.212156 6.616901 7.616002 33 H 1.081251 2.861439 3.567825 4.866343 5.897126 34 H 4.331516 2.644311 1.922164 2.491939 3.088019 35 H 4.919492 2.741596 2.168124 1.093890 2.155003 36 H 8.121484 5.739910 5.873738 4.948482 5.670682 37 H 8.602677 6.557139 6.819681 6.309591 7.042942 38 H 10.072287 8.348278 8.559042 8.273621 8.858615 39 H 8.581140 7.288071 6.941275 7.071718 7.207644 40 H 6.804902 5.139578 4.623187 4.606743 4.782826 41 H 3.967111 3.815767 2.721548 3.861044 3.816139 42 H 5.525347 6.125504 5.433292 6.173159 6.064323 43 H 5.038018 5.072266 4.697020 5.094321 5.353673 44 H 2.734470 1.091648 2.187360 2.820470 4.229288 45 H 3.303461 1.091639 2.176962 2.726912 4.170090 46 H 6.042060 4.213962 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861901 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027774 2.501814 3.716849 1.401822 22 C 5.975461 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941108 3.761870 2.452637 2.423041 25 C 4.156106 3.761265 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300165 6.765642 27 C 4.871232 7.236134 6.556593 10.540033 7.376695 28 C 6.125651 8.527965 7.909055 11.876576 8.756628 29 C 6.573433 8.982763 8.551637 12.922253 9.550058 30 C 5.866977 8.208798 7.960308 12.737008 9.094015 31 C 4.524784 6.846643 6.606910 11.493845 7.764302 32 H 6.732517 7.888371 6.999169 8.828273 7.084308 33 H 5.726784 7.628276 7.211463 11.266658 8.067329 34 H 2.451105 4.200380 3.185383 7.108880 3.792865 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603448 2.937838 37 H 4.826417 2.740232 2.728119 4.582708 2.161615 38 H 6.864512 5.069585 4.647754 2.671565 3.407098 39 H 6.181800 5.880668 4.631872 2.674020 3.406832 40 H 3.774985 4.030341 2.683311 4.593831 2.150248 41 H 4.889460 7.136066 6.280206 9.778164 6.913796 42 H 7.638219 10.049855 9.628576 13.940960 10.620975 43 H 6.510790 8.766362 8.659657 13.628460 9.868003 44 H 3.388296 5.143699 5.011400 9.887126 6.131574 45 H 2.546027 3.913083 3.528336 8.131798 4.476684 46 H 2.764296 4.797989 4.187318 8.566612 5.081694 47 H 2.690424 4.481699 4.391621 9.421612 5.574943 48 H 3.434131 5.704592 5.400960 10.235585 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037589 9.080595 9.038035 7.930070 6.717731 27 C 8.707719 9.617744 9.376165 8.155211 7.068195 28 C 10.090588 11.001333 10.736286 9.493952 8.430762 29 C 10.847244 11.857690 11.719389 10.532002 9.387524 30 C 10.325618 11.435610 11.459813 10.366936 9.134064 31 C 8.970766 10.104158 10.188848 9.147716 7.883560 32 H 7.856352 8.302396 8.032876 7.270425 6.765275 33 H 9.090398 10.050053 10.099617 9.188413 8.134022 34 H 5.120942 6.012340 5.856928 4.738842 3.549838 35 H 6.800444 8.070157 8.399507 7.541864 6.166784 36 H 2.929412 4.249297 5.271601 5.283637 4.287647 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262529 9.057896 8.684975 7.412176 6.426459 42 H 11.924944 12.924536 12.757691 11.549915 10.427120 43 H 11.052795 12.215033 12.322643 11.275976 10.010507 44 H 7.097334 8.255504 8.567667 7.788499 6.551797 45 H 5.418678 6.521383 6.821670 6.100868 4.908250 46 H 6.437715 7.422972 7.300833 6.143226 4.914342 47 H 6.771946 7.925522 8.078726 7.113223 5.803300 48 H 7.827887 8.929390 8.929058 7.816111 6.534951 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649023 5.638955 6.474500 7.246078 7.254661 33 H 3.121890 3.604831 4.014650 4.035521 3.598848 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048544 4.095295 36 H 7.295113 8.312034 9.598532 10.022270 9.203342 37 H 8.338209 9.149161 10.518444 11.160979 10.515014 38 H 10.059369 10.641794 12.027384 12.854189 12.386070 39 H 8.155171 8.195969 9.481314 10.612266 10.588810 40 H 5.897005 6.131493 7.471950 8.478057 8.316526 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974617 4.910844 4.965859 4.034615 45 H 3.459109 4.487516 5.711462 6.131351 5.425715 46 H 3.320585 3.653291 4.737909 5.443986 5.226284 47 H 4.006247 4.726046 5.640879 5.962964 5.409419 48 H 2.663621 3.188239 3.928232 4.239075 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506809 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433170 4.951921 4.910500 0.000000 35 H 2.824021 7.117039 4.795804 3.492952 0.000000 36 H 7.843569 8.688687 8.556264 5.241774 5.201964 37 H 9.137473 8.315071 9.275406 5.649692 6.813021 38 H 11.038935 9.057755 10.896005 7.036239 8.940049 39 H 9.446159 7.324263 9.455413 5.024259 8.080823 40 H 7.124824 6.403578 7.536354 2.762092 5.623169 41 H 3.368415 5.283104 4.149042 3.165931 4.518271 42 H 3.389596 8.032541 4.802510 6.928984 6.056089 43 H 2.135099 8.047850 4.125994 6.554353 4.566537 44 H 2.794042 5.150831 2.702169 3.633596 2.572181 45 H 4.099031 4.582081 3.798091 2.546471 3.019073 46 H 4.247931 7.379907 6.214286 2.662282 3.061599 47 H 4.429266 8.570764 6.827302 3.900317 2.516914 48 H 3.068388 7.874456 5.718100 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309166 0.000000 38 H 4.710875 2.459148 0.000000 39 H 6.298191 4.957104 4.301407 0.000000 40 H 4.758639 4.297478 4.956860 2.475171 0.000000 41 H 8.213062 8.815016 10.103613 7.350915 5.444940 42 H 11.085364 12.244289 13.926220 11.589053 9.497623 43 H 9.711225 11.158561 13.134047 11.550455 9.235051 44 H 6.035330 7.109071 9.065071 8.302761 6.104980 45 H 4.819070 5.519151 7.341696 6.673115 4.592445 46 H 5.809594 6.874467 8.449168 6.369743 4.033458 47 H 5.372394 6.959692 8.856047 7.531680 5.145069 48 H 6.701137 8.108011 9.919668 8.081808 5.695766 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965287 4.514085 0.000000 45 H 4.563385 7.190072 6.074726 1.773866 0.000000 46 H 3.492368 6.400429 6.061851 4.762899 4.395575 47 H 4.894384 6.878347 5.989844 4.918711 4.817704 48 H 3.550520 5.137170 4.551640 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211741827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2788 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000041 -0.000001052 -0.000000778 2 9 -0.000000042 -0.000000209 -0.000000106 3 9 0.000000911 0.000001396 0.000000597 4 8 0.000000165 0.000000322 0.000000331 5 7 -0.000000652 0.000000069 0.000000707 6 7 -0.000000797 0.000000549 0.000000607 7 7 -0.000000745 0.000000690 0.000001265 8 7 0.000000117 -0.000000378 -0.000000378 9 7 -0.000000271 -0.000000092 0.000000056 10 6 -0.000000822 0.000000712 0.000001082 11 6 -0.000000750 0.000000557 0.000000760 12 6 -0.000000419 0.000000007 0.000000219 13 6 0.000000156 -0.000000062 -0.000000001 14 6 0.000000291 -0.000000204 -0.000000336 15 6 0.000000811 -0.000000134 -0.000000588 16 6 0.000000052 -0.000000591 -0.000000489 17 6 -0.000000272 -0.000001099 -0.000000668 18 6 -0.000000115 -0.000000611 -0.000000566 19 6 -0.000000231 -0.000000174 -0.000000022 20 6 -0.000000141 -0.000000550 -0.000000364 21 6 -0.000000415 -0.000000841 -0.000000343 22 6 -0.000000490 -0.000000693 -0.000000323 23 6 -0.000000135 -0.000000352 -0.000000135 24 6 0.000000115 -0.000000056 -0.000000010 25 6 0.000000089 -0.000000126 -0.000000230 26 6 0.000000206 0.000000380 0.000000092 27 6 0.000000535 0.000000760 0.000000285 28 6 0.000000784 0.000000947 0.000000351 29 6 0.000000593 0.000000842 0.000000316 30 6 0.000000378 0.000000407 0.000000104 31 6 0.000000259 0.000000128 0.000000046 32 1 -0.000001038 0.000000855 0.000001273 33 1 -0.000000687 0.000000470 0.000000673 34 1 0.000000193 0.000000264 -0.000000109 35 1 0.000000176 -0.000000456 -0.000000495 36 1 -0.000000379 -0.000001326 -0.000000878 37 1 -0.000000620 -0.000001137 -0.000000569 38 1 -0.000000669 -0.000000927 -0.000000371 39 1 0.000000259 0.000000283 0.000000051 40 1 0.000000321 0.000000067 -0.000000143 41 1 0.000000599 0.000000903 0.000000373 42 1 0.000000764 0.000001019 0.000000366 43 1 0.000000307 0.000000272 0.000000033 44 1 -0.000000559 -0.000000206 0.000000097 45 1 -0.000000566 -0.000000309 0.000000090 46 1 0.000000911 0.000000070 -0.000000476 47 1 0.000000923 -0.000000402 -0.000000858 48 1 0.000000942 0.000000017 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001396 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000032 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 44 DE= -7.14D-11 DEPred=-1.02D-11 R= 7.01D+00 Trust test= 7.01D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00227 0.00276 0.00306 0.00348 0.00769 Eigenvalues --- 0.00917 0.00989 0.01341 0.01526 0.01630 Eigenvalues --- 0.01804 0.01883 0.02041 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02184 0.02192 Eigenvalues --- 0.02205 0.02212 0.02218 0.02235 0.02242 Eigenvalues --- 0.02248 0.02260 0.02268 0.02271 0.02394 Eigenvalues --- 0.02424 0.02491 0.02769 0.03151 0.04427 Eigenvalues --- 0.04708 0.04830 0.05191 0.05429 0.05567 Eigenvalues --- 0.05623 0.05978 0.06485 0.06905 0.07292 Eigenvalues --- 0.07530 0.08335 0.08868 0.09616 0.12719 Eigenvalues --- 0.14892 0.15551 0.15807 0.15923 0.15925 Eigenvalues --- 0.15988 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16013 0.16101 0.16123 0.16712 0.18725 Eigenvalues --- 0.19204 0.19737 0.20975 0.21707 0.21984 Eigenvalues --- 0.22206 0.22948 0.23001 0.23475 0.23708 Eigenvalues --- 0.23895 0.24385 0.24671 0.24902 0.24958 Eigenvalues --- 0.25041 0.25117 0.25252 0.25837 0.26751 Eigenvalues --- 0.28004 0.29249 0.30207 0.30433 0.31111 Eigenvalues --- 0.33197 0.33406 0.33905 0.34451 0.34516 Eigenvalues --- 0.34602 0.34715 0.34798 0.35234 0.35336 Eigenvalues --- 0.35421 0.35456 0.35470 0.35503 0.35512 Eigenvalues --- 0.35758 0.35934 0.35973 0.36159 0.36390 Eigenvalues --- 0.39090 0.39611 0.40965 0.41823 0.42431 Eigenvalues --- 0.43194 0.44459 0.45393 0.45555 0.46656 Eigenvalues --- 0.46953 0.47058 0.47362 0.47623 0.47884 Eigenvalues --- 0.48141 0.48702 0.49598 0.50751 0.52564 Eigenvalues --- 0.52958 0.53958 0.54550 0.56210 0.59392 Eigenvalues --- 0.63267 0.65283 1.26547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.22106755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26749522D-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 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -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 0.000019 0.000004 NO Predicted change in Energy=-5.081663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961780 7.972956 6.685672 2 9 0 -2.018490 10.802735 2.800189 3 9 0 2.366564 9.395203 -0.054852 4 8 0 1.083372 8.432579 4.455565 5 7 0 1.115342 11.190443 5.099054 6 7 0 2.097015 10.918145 5.982114 7 7 0 2.730081 12.575614 4.579136 8 7 0 -0.484684 7.382130 6.489049 9 7 0 3.758523 4.215888 11.982160 10 6 0 3.039222 11.773517 5.629308 11 6 0 1.511177 12.175268 4.271196 12 6 0 -0.112703 10.433350 5.106641 13 6 0 -0.057035 9.194297 4.172750 14 6 0 -1.349044 8.335061 4.371640 15 6 0 -1.352188 7.108875 3.451825 16 6 0 -1.469128 7.889815 5.802132 17 6 0 -2.181900 7.279892 8.045551 18 6 0 -0.861543 7.036548 7.767930 19 6 0 2.977810 4.698308 11.269391 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111916 6.374151 10.061042 22 6 0 0.817368 5.800549 10.912225 23 6 0 2.015288 5.290126 10.393830 24 6 0 2.267882 5.364767 9.018333 25 6 0 1.329343 5.937685 8.175095 26 6 0 0.056482 9.651384 2.723853 27 6 0 1.173924 9.306741 1.963448 28 6 0 1.281473 9.742294 0.651781 29 6 0 0.308403 10.522347 0.047119 30 6 0 -0.810998 10.873872 0.793770 31 6 0 -0.916158 10.437340 2.103753 32 1 0 3.982972 11.823837 6.155291 33 1 0 0.886181 12.564604 3.479425 34 1 0 0.931533 8.013626 5.323169 35 1 0 -2.212463 8.963240 4.133953 36 1 0 -2.731954 7.071841 8.951958 37 1 0 -1.024050 6.787039 10.479751 38 1 0 0.627614 5.751953 11.979087 39 1 0 3.196236 4.971238 8.618318 40 1 0 1.519976 5.990414 7.109047 41 1 0 1.954604 8.701572 2.407147 42 1 0 0.428268 10.844585 -0.981054 43 1 0 -1.604697 11.481730 0.373489 44 1 0 -0.937371 11.088965 4.820659 45 1 0 -0.265813 10.108336 6.137465 46 1 0 -0.463423 6.500626 3.634174 47 1 0 -2.239532 6.496794 3.633182 48 1 0 -1.354700 7.415225 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898410 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641970 4.240218 4.787180 0.000000 5 N 5.430700 3.905892 5.599213 2.832122 0.000000 6 N 5.895807 5.203397 6.231931 3.088020 1.348193 7 N 7.617036 5.371841 5.632141 4.460008 2.190068 8 N 2.554161 5.259352 7.416517 2.774401 4.358373 9 N 9.345096 12.691296 13.177728 9.032527 10.149284 10 C 7.181378 5.875949 6.198268 4.045355 2.079053 11 C 6.595185 4.062789 5.212978 3.771569 1.346074 12 C 4.082171 3.014662 5.819409 2.420244 1.442685 13 C 4.030384 2.884146 4.877173 1.400259 2.493412 14 C 2.843727 3.001171 5.875669 2.435816 3.841293 15 C 3.714188 3.809618 5.599393 2.948157 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320676 9.527833 4.987854 5.903055 18 C 2.541483 6.340436 8.785207 4.086974 5.318441 19 C 8.186118 11.573868 12.274891 7.997619 9.148206 20 C 3.980877 7.626936 9.489132 4.766857 6.027171 21 C 4.697981 8.715926 10.844397 6.089927 7.023116 22 C 6.071660 9.943293 11.644669 6.977592 7.933013 23 C 6.761599 10.213893 11.231653 6.782807 7.978615 24 C 6.292323 9.306438 9.928588 5.624357 7.115307 25 C 4.977394 7.985380 8.986784 4.485521 6.090918 26 C 5.255762 2.374225 3.622611 2.353468 3.021831 27 C 6.417354 3.623484 2.346008 2.642537 3.658386 28 C 7.585749 4.077983 1.340607 4.027824 4.680061 29 C 7.827125 3.615584 2.348804 4.939848 5.159413 30 C 6.910549 2.342822 3.606040 4.791377 4.727206 31 C 5.590326 1.354131 4.064713 3.680789 3.696753 32 H 7.958653 6.951035 6.861262 4.774661 3.120918 33 H 6.794855 3.464485 4.972701 4.250337 2.136359 34 H 4.125041 4.779873 5.735083 0.975353 3.190012 35 H 2.837853 2.280415 6.220946 3.353738 4.118997 36 H 2.449669 7.229997 10.607334 6.051931 6.827110 37 H 4.422243 8.722980 11.369989 6.590891 7.274535 38 H 6.770291 10.805759 12.693026 7.999804 8.783502 39 H 7.118047 9.749377 9.771577 5.811505 7.442705 40 H 4.918929 7.365150 7.976889 3.632597 5.589642 41 H 6.558010 4.511634 2.590806 2.242190 3.761010 42 H 8.861002 4.504018 2.591438 5.983624 6.128572 43 H 7.348253 2.553651 4.506439 5.760762 5.460259 44 H 4.157646 2.309338 6.128249 3.357542 2.073990 45 H 3.482616 3.832946 6.766296 2.730797 2.038834 46 H 4.209654 4.649936 5.476890 2.607623 5.160693 47 H 3.466755 4.391339 6.574078 3.932590 5.952671 48 H 4.608264 3.474723 4.879402 3.345553 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407443 6.399591 0.000000 9 N 9.147754 11.213718 7.629165 0.000000 10 C 1.320563 1.357126 5.695731 9.899185 0.000000 11 C 2.202454 1.319406 5.645928 11.307575 2.083457 12 C 2.425764 3.598469 3.370366 10.045695 3.464658 13 C 3.299300 4.400736 2.971881 10.016482 4.284944 14 C 4.597964 5.887666 2.477623 10.048623 5.715031 15 C 5.727992 6.915272 3.170482 10.356415 6.766446 16 C 4.681939 6.409820 1.303353 8.889253 5.953002 17 C 5.983626 8.011758 2.305145 7.757166 7.300069 18 C 5.197019 7.331400 1.377311 6.860092 6.498349 19 C 8.210815 10.337932 6.484091 1.162016 9.048364 20 C 5.583630 7.822389 2.460840 5.391210 6.796469 21 C 6.493452 8.751365 3.730162 4.830019 7.663099 22 C 7.220338 9.469318 4.874548 3.508034 8.277813 23 C 7.151540 9.348794 5.086616 2.591456 8.110701 24 C 6.331496 8.480355 4.247782 3.510869 7.290578 25 C 5.495768 7.678222 2.867031 4.833140 6.592545 26 C 4.047805 4.375081 4.429343 11.356318 4.673527 27 C 4.427008 4.466429 5.190007 11.531328 4.796129 28 C 5.519074 5.054729 6.539372 12.847350 5.656088 29 C 6.211276 5.533499 7.210299 13.932693 6.339056 30 C 5.947892 5.455655 6.688419 13.798164 6.246278 31 C 4.934782 4.898449 5.362024 12.575454 5.464425 32 H 2.099310 2.149225 6.308732 9.585597 1.081598 33 H 3.231160 2.146964 6.147776 12.257565 3.143788 34 H 3.198247 4.959848 1.940035 8.170486 4.321209 35 H 5.080251 6.138092 3.321386 10.944605 6.141167 36 H 6.850764 8.902074 3.348495 7.711347 8.151823 37 H 6.858267 9.078456 4.070719 5.633920 8.056174 38 H 8.050613 10.283093 5.833969 3.487420 9.077157 39 H 6.597239 8.623157 4.888288 3.493157 7.431678 40 H 5.087778 7.157491 2.517923 5.648651 6.159709 41 H 4.208784 4.508559 4.934874 10.726432 4.582092 42 H 7.160714 6.261830 8.283991 14.935699 7.167767 43 H 6.743662 6.137944 7.447229 14.707747 7.019599 44 H 3.253561 3.964678 4.090120 10.980788 4.115315 45 H 2.502575 4.182253 2.757483 9.223702 3.735547 46 H 5.619888 6.927980 2.987944 9.629834 6.637203 47 H 6.623554 7.908473 3.466885 10.530177 7.726161 48 H 6.082410 6.931894 4.177896 11.320046 6.979335 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965328 2.520033 1.502987 2.479412 17 C 7.200645 4.781535 4.814415 3.912116 4.671187 18 C 6.653074 4.379667 4.269477 3.668593 4.344505 19 C 10.345563 8.967802 8.932330 8.917769 9.256028 20 C 7.362024 5.360789 5.283602 4.931354 5.474618 21 C 8.355221 6.404935 6.529029 6.143692 6.764602 22 C 9.231558 7.485498 7.596224 7.341412 7.878848 23 C 9.227457 7.676944 7.631442 7.540367 7.927116 24 C 8.336117 6.830744 6.599259 6.595192 6.865335 25 C 7.360770 5.630800 5.342876 5.233301 5.556219 26 C 3.298545 2.513518 1.523521 2.534445 2.996439 27 C 3.697011 3.578312 2.531584 3.620624 3.664303 28 C 4.367184 4.718799 3.806458 4.768362 4.659540 29 C 4.692722 5.077796 4.349494 5.121800 5.099155 30 C 4.379341 4.391188 3.847979 4.419978 4.640404 31 C 3.689195 3.108520 2.562030 3.122544 3.617472 32 H 3.127793 4.450581 5.212159 6.616899 7.616004 33 H 1.081251 2.861441 3.567818 4.866345 5.897121 34 H 4.331500 2.644310 1.922164 2.491939 3.088022 35 H 4.919497 2.741594 2.168124 1.093890 2.155003 36 H 8.121493 5.739920 5.873741 4.948482 5.670677 37 H 8.602705 6.557168 6.819697 6.309597 7.042939 38 H 10.072301 8.348297 8.559052 8.273625 8.858614 39 H 8.581081 7.288047 6.941259 7.071715 7.207656 40 H 6.804844 5.139548 4.623167 4.606739 4.782840 41 H 3.967099 3.815767 2.721548 3.861043 3.816138 42 H 5.525354 6.125503 5.433292 6.173158 6.064319 43 H 5.038034 5.072265 4.697019 5.094320 5.353669 44 H 2.734475 1.091648 2.187361 2.820475 4.229290 45 H 3.303462 1.091639 2.176962 2.726908 4.170088 46 H 6.042053 4.213963 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241378 5.755246 10.300162 6.765642 27 C 4.871231 7.236135 6.556593 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756628 29 C 6.573433 8.982764 8.551637 12.922251 9.550057 30 C 5.866977 8.208800 7.960309 12.737005 9.094014 31 C 4.524784 6.846645 6.606911 11.493842 7.764302 32 H 6.732507 7.888356 6.999147 8.828224 7.084277 33 H 5.726788 7.628290 7.211464 11.266637 8.067323 34 H 2.451104 4.200381 3.185383 7.108878 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826420 2.740228 2.728120 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280206 9.778162 6.913795 42 H 7.638219 10.049856 9.628576 13.940957 10.620975 43 H 6.510790 8.766364 8.659658 13.628458 9.868003 44 H 3.388306 5.143717 5.011411 9.887128 6.131582 45 H 2.546027 3.913090 3.528341 8.131800 4.476688 46 H 2.764295 4.797986 4.187320 8.566619 5.081698 47 H 2.690422 4.481692 4.391620 9.421619 5.574945 48 H 3.434131 5.704589 5.400961 10.235591 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037597 9.080601 9.038033 7.930060 6.717721 27 C 8.707726 9.617750 9.376163 8.155201 7.068186 28 C 10.090595 11.001338 10.736285 9.493942 8.430752 29 C 10.847251 11.857696 11.719387 10.531993 9.387515 30 C 10.325625 11.435616 11.459811 10.366927 9.134055 31 C 8.970773 10.104164 10.188846 9.147707 7.883550 32 H 7.856340 8.302377 8.032831 7.270360 6.765215 33 H 9.090412 10.050059 10.099600 9.188376 8.133988 34 H 5.120948 6.012345 5.856927 4.738832 3.549826 35 H 6.800446 8.070159 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262536 9.057902 8.684973 7.412165 6.426449 42 H 11.924951 12.924541 12.757689 11.549906 10.427112 43 H 11.052802 12.215038 12.322641 11.275967 10.010498 44 H 7.097357 8.255521 8.567670 7.788490 6.551788 45 H 5.418697 6.521398 6.821673 6.100858 4.908237 46 H 6.437715 7.422974 7.300840 6.143238 4.914353 47 H 6.771940 7.925520 8.078732 7.113236 5.803313 48 H 7.827887 8.929392 8.929064 7.816119 6.534959 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649039 5.638978 6.474530 7.246109 7.254687 33 H 3.121881 3.604810 4.014631 4.035513 3.598852 34 H 3.194434 3.608133 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095295 36 H 7.295115 8.312035 9.598533 10.022271 9.203344 37 H 8.338224 9.149175 10.518458 11.160993 10.515028 38 H 10.059379 10.641804 12.027394 12.854198 12.386080 39 H 8.155154 8.195952 9.481298 10.612250 10.588795 40 H 5.896986 6.131474 7.471932 8.478040 8.316510 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974613 4.910839 4.965853 4.034609 45 H 3.459108 4.487518 5.711463 6.131350 5.425712 46 H 3.320582 3.653288 4.737905 5.443981 5.226279 47 H 4.006245 4.726044 5.640877 5.962961 5.409416 48 H 2.663619 3.188239 3.928231 4.239071 3.853191 31 32 33 34 35 31 C 0.000000 32 H 6.506828 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951910 4.910483 0.000000 35 H 2.824020 7.117038 4.795813 3.492952 0.000000 36 H 7.843571 8.688673 8.556281 5.241775 5.201964 37 H 9.137488 8.315080 9.275441 5.649705 6.813027 38 H 11.038945 9.057748 10.896023 7.036248 8.940052 39 H 9.446144 7.324177 9.455358 5.024243 8.080819 40 H 7.124807 6.403501 7.536301 2.762068 5.623165 41 H 3.368415 5.283124 4.149015 3.165932 4.518271 42 H 3.389596 8.032575 4.802502 6.928984 6.056088 43 H 2.135099 8.047877 4.126007 6.554352 4.566536 44 H 2.794037 5.150831 2.702177 3.633598 2.572184 45 H 4.099028 4.582078 3.798094 2.546474 3.019064 46 H 4.247927 7.379907 6.214275 2.662287 3.061599 47 H 4.429264 8.570763 6.827301 3.900319 2.516914 48 H 3.068383 7.874465 5.718095 3.756733 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309156 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298197 4.957104 4.301407 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815030 10.103623 7.350897 5.444919 42 H 11.085365 12.244303 13.926230 11.589038 9.497607 43 H 9.711228 11.158575 13.134057 11.550440 9.235036 44 H 6.035349 7.109107 9.065096 8.302742 6.104958 45 H 4.819078 5.519183 7.341718 6.673095 4.592418 46 H 5.809590 6.874464 8.449168 6.369758 4.033476 47 H 5.372386 6.959680 8.856040 7.531699 5.145091 48 H 6.701133 8.108010 9.919668 8.081818 5.695777 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965280 4.514079 0.000000 45 H 4.563388 7.190071 6.074721 1.773867 0.000000 46 H 3.492365 6.400424 6.061846 4.762902 4.395576 47 H 4.894383 6.878344 5.989841 4.918715 4.817700 48 H 3.550521 5.137167 4.551635 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213100477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000010 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 395. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2928 2804. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2123 320. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000245 -0.000001086 -0.000000793 2 9 -0.000000045 -0.000000219 -0.000000206 3 9 0.000001008 0.000001364 0.000000526 4 8 0.000000316 0.000000317 0.000000005 5 7 -0.000000647 0.000000469 0.000000470 6 7 -0.000000679 0.000000215 0.000000860 7 7 -0.000000937 0.000000803 0.000001147 8 7 -0.000000008 -0.000000372 -0.000000367 9 7 -0.000000272 -0.000000072 0.000000038 10 6 -0.000000931 0.000000725 0.000000955 11 6 -0.000000740 0.000000389 0.000000846 12 6 -0.000000391 -0.000000201 0.000000175 13 6 -0.000000030 0.000000314 -0.000000006 14 6 0.000000309 -0.000000307 -0.000000431 15 6 0.000000811 -0.000000162 -0.000000544 16 6 0.000000245 -0.000000509 -0.000000439 17 6 -0.000000164 -0.000000968 -0.000000781 18 6 -0.000000088 -0.000000753 -0.000000408 19 6 -0.000000005 -0.000000366 0.000000212 20 6 -0.000000144 -0.000000547 -0.000000334 21 6 -0.000000449 -0.000000773 -0.000000597 22 6 -0.000000506 -0.000000656 -0.000000279 23 6 -0.000000317 -0.000000243 -0.000000168 24 6 0.000000040 -0.000000015 -0.000000276 25 6 0.000000045 -0.000000144 -0.000000175 26 6 0.000000374 0.000000307 0.000000137 27 6 0.000000559 0.000000747 0.000000306 28 6 0.000000572 0.000001044 0.000000461 29 6 0.000000684 0.000000800 0.000000272 30 6 0.000000380 0.000000403 0.000000130 31 6 0.000000168 0.000000272 0.000000009 32 1 -0.000001014 0.000000848 0.000001290 33 1 -0.000000626 0.000000458 0.000000779 34 1 0.000000155 0.000000101 0.000000188 35 1 0.000000148 -0.000000485 -0.000000454 36 1 -0.000000324 -0.000001348 -0.000000872 37 1 -0.000000590 -0.000001102 -0.000000545 38 1 -0.000000630 -0.000000912 -0.000000309 39 1 0.000000295 0.000000222 0.000000081 40 1 0.000000299 0.000000040 -0.000000127 41 1 0.000000617 0.000000892 0.000000367 42 1 0.000000756 0.000001005 0.000000393 43 1 0.000000301 0.000000264 0.000000046 44 1 -0.000000512 -0.000000247 0.000000109 45 1 -0.000000579 -0.000000213 0.000000185 46 1 0.000000924 0.000000069 -0.000000493 47 1 0.000000913 -0.000000396 -0.000000860 48 1 0.000000953 0.000000026 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001364 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000057 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 45 DE= 4.14D-11 DEPred=-5.08D-12 R=-8.14D+00 Trust test=-8.14D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00269 0.00312 0.00362 0.00772 Eigenvalues --- 0.00921 0.00979 0.01381 0.01506 0.01635 Eigenvalues --- 0.01804 0.01884 0.02041 0.02074 0.02078 Eigenvalues --- 0.02139 0.02151 0.02181 0.02184 0.02192 Eigenvalues --- 0.02204 0.02212 0.02218 0.02235 0.02241 Eigenvalues --- 0.02249 0.02260 0.02270 0.02272 0.02389 Eigenvalues --- 0.02435 0.02492 0.02765 0.03164 0.04510 Eigenvalues --- 0.04714 0.04954 0.05192 0.05424 0.05565 Eigenvalues --- 0.05623 0.05955 0.06485 0.06895 0.07176 Eigenvalues --- 0.07498 0.08337 0.08871 0.09634 0.12707 Eigenvalues --- 0.14850 0.15513 0.15834 0.15924 0.15928 Eigenvalues --- 0.15987 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16013 0.16101 0.16127 0.16740 0.18721 Eigenvalues --- 0.19209 0.19707 0.21036 0.21895 0.21979 Eigenvalues --- 0.22206 0.22947 0.22967 0.23472 0.23704 Eigenvalues --- 0.23895 0.24422 0.24667 0.24909 0.24958 Eigenvalues --- 0.25054 0.25136 0.25281 0.25844 0.26799 Eigenvalues --- 0.27975 0.29250 0.30172 0.30529 0.31039 Eigenvalues --- 0.33193 0.33421 0.33980 0.34449 0.34517 Eigenvalues --- 0.34614 0.34716 0.34798 0.35184 0.35336 Eigenvalues --- 0.35421 0.35450 0.35469 0.35502 0.35513 Eigenvalues --- 0.35763 0.35922 0.35973 0.36136 0.36411 Eigenvalues --- 0.39103 0.39606 0.41214 0.41900 0.42427 Eigenvalues --- 0.43196 0.44550 0.45283 0.45545 0.46643 Eigenvalues --- 0.46970 0.47072 0.47361 0.47552 0.47858 Eigenvalues --- 0.48142 0.48653 0.49629 0.50701 0.52689 Eigenvalues --- 0.52947 0.53952 0.54538 0.56149 0.59356 Eigenvalues --- 0.63241 0.65188 1.26569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.76233379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35508391D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 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2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 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-0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.511954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961770 7.972970 6.685674 2 9 0 -2.018490 10.802723 2.800188 3 9 0 2.366581 9.395226 -0.054844 4 8 0 1.083380 8.432579 4.455566 5 7 0 1.115328 11.190453 5.099051 6 7 0 2.097019 10.918155 5.982091 7 7 0 2.730035 12.575662 4.579133 8 7 0 -0.484680 7.382117 6.489045 9 7 0 3.758504 4.215854 11.982161 10 6 0 3.039206 11.773550 5.629286 11 6 0 1.511133 12.175301 4.271205 12 6 0 -0.112706 10.433344 5.106645 13 6 0 -0.057030 9.194293 4.172751 14 6 0 -1.349035 8.335050 4.371636 15 6 0 -1.352166 7.108862 3.451824 16 6 0 -1.469122 7.889807 5.802128 17 6 0 -2.181891 7.279907 8.045555 18 6 0 -0.861538 7.036548 7.767930 19 6 0 2.977795 4.698280 11.269393 20 6 0 0.125556 6.445497 8.681324 21 6 0 -0.111888 6.374207 10.061050 22 6 0 0.817391 5.800599 10.912234 23 6 0 2.015278 5.290106 10.393831 24 6 0 2.267846 5.364686 9.018326 25 6 0 1.329313 5.937613 8.175087 26 6 0 0.056489 9.651384 2.723855 27 6 0 1.173935 9.306751 1.963453 28 6 0 1.281485 9.742308 0.651787 29 6 0 0.308412 10.522356 0.047124 30 6 0 -0.810994 10.873871 0.793772 31 6 0 -0.916155 10.437336 2.103754 32 1 0 3.982963 11.823876 6.155254 33 1 0 0.886118 12.564640 3.479451 34 1 0 0.931542 8.013623 5.323168 35 1 0 -2.212456 8.963222 4.133943 36 1 0 -2.731943 7.071865 8.951965 37 1 0 -1.023995 6.787151 10.479762 38 1 0 0.627659 5.752051 11.979102 39 1 0 3.196175 4.971104 8.618305 40 1 0 1.519924 5.990296 7.109033 41 1 0 1.954618 8.701586 2.407152 42 1 0 0.428278 10.844597 -0.981047 43 1 0 -1.604696 11.481725 0.373491 44 1 0 -0.937384 11.088949 4.820668 45 1 0 -0.265808 10.108326 6.137470 46 1 0 -0.463400 6.500616 3.634181 47 1 0 -2.239510 6.496778 3.633174 48 1 0 -1.354670 7.415210 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898395 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787180 0.000000 5 N 5.430681 3.905883 5.599205 2.832130 0.000000 6 N 5.895803 5.203388 6.231898 3.088014 1.348192 7 N 7.617016 5.371820 5.632141 4.460031 2.190068 8 N 2.554162 5.259352 7.416521 2.774405 4.358387 9 N 9.345094 12.691301 13.177740 9.032535 10.149316 10 C 7.181370 5.875933 6.198240 4.045363 2.079052 11 C 6.595158 4.062770 5.212994 3.771594 1.346074 12 C 4.082148 3.014664 5.819409 2.420244 1.442685 13 C 4.030375 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714201 3.809623 5.599398 2.948153 5.045916 16 C 1.736538 4.218830 7.161217 2.936511 4.250642 17 C 1.714008 6.320665 9.527835 4.987852 5.903042 18 C 2.541483 6.340431 8.785209 4.086975 5.318443 19 C 8.186116 11.573872 12.274902 7.997627 9.148235 20 C 3.980876 7.626933 9.489137 4.766860 6.027183 21 C 4.697982 8.715905 10.844384 6.089910 7.023085 22 C 6.071661 9.943277 11.644660 6.977580 7.932994 23 C 6.761597 10.213894 11.231662 6.782814 7.978640 24 C 6.292320 9.306458 9.928615 5.624384 7.115375 25 C 4.977390 7.985400 8.986811 4.485552 6.090986 26 C 5.255756 2.374225 3.622611 2.353468 3.021825 27 C 6.417351 3.623484 2.346008 2.642538 3.658380 28 C 7.585747 4.077983 1.340607 4.027824 4.680051 29 C 7.827120 3.615583 2.348804 4.939849 5.159402 30 C 6.910540 2.342822 3.606040 4.791377 4.727194 31 C 5.590316 1.354131 4.064713 3.680789 3.696743 32 H 7.958652 6.951019 6.861221 4.774664 3.120917 33 H 6.794817 3.464463 4.972745 4.250370 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190024 35 H 2.837851 2.280414 6.220944 3.353738 4.118997 36 H 2.449671 7.229984 10.607335 6.051928 6.827094 37 H 4.422244 8.722941 11.369960 6.590857 7.274464 38 H 6.770293 10.805732 12.693007 7.999782 8.783459 39 H 7.118044 9.749410 9.771622 5.811550 7.442807 40 H 4.918923 7.365186 7.976936 3.632658 5.589755 41 H 6.558010 4.511634 2.590806 2.242191 3.761008 42 H 8.860998 4.504017 2.591438 5.983624 6.128560 43 H 7.348242 2.553650 4.506439 5.760762 5.460246 44 H 4.157609 2.309341 6.128254 3.357542 2.073989 45 H 3.482597 3.832953 6.766293 2.730794 2.038835 46 H 4.209665 4.649943 5.476903 2.607620 5.160697 47 H 3.466778 4.391341 6.574082 3.932588 5.952672 48 H 4.608278 3.474731 4.879402 3.345544 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407465 6.399615 0.000000 9 N 9.147799 11.213784 7.629165 0.000000 10 C 1.320563 1.357126 5.695757 9.899251 0.000000 11 C 2.202454 1.319406 5.645945 11.307622 2.083457 12 C 2.425765 3.598468 3.370368 10.045704 3.464658 13 C 3.299294 4.400742 2.971883 10.016488 4.284943 14 C 4.597965 5.887670 2.477622 10.048623 5.715034 15 C 5.727988 6.915280 3.170475 10.356404 6.766447 16 C 4.681949 6.409826 1.303354 8.889253 5.953012 17 C 5.983629 8.011749 2.305145 7.757164 7.300071 18 C 5.197034 7.331412 1.377311 6.860092 6.498368 19 C 8.210857 10.337993 6.484091 1.162016 9.048426 20 C 5.583655 7.822416 2.460840 5.391210 6.796502 21 C 6.493431 8.751342 3.730157 4.830020 7.663082 22 C 7.220329 9.469311 4.874544 3.508034 8.277810 23 C 7.151578 9.348845 5.086615 2.591456 8.110756 24 C 6.331581 8.480461 4.247786 3.510869 7.290687 25 C 5.495854 7.678320 2.867036 4.833140 6.592647 26 C 4.047786 4.375077 4.429345 11.356326 4.673512 27 C 4.426981 4.466432 5.190010 11.531338 4.796109 28 C 5.519044 5.054724 6.539375 12.847361 5.656060 29 C 6.211248 5.533482 7.210302 13.932703 6.339026 30 C 5.947869 5.455633 6.688420 13.798172 6.246251 31 C 4.934764 4.898432 5.362025 12.575460 5.464405 32 H 2.099309 2.149225 6.308762 9.585678 1.081598 33 H 3.231160 2.146963 6.147788 12.257606 3.143788 34 H 3.198254 4.959876 1.940040 8.170493 4.321227 35 H 5.080255 6.138089 3.321387 10.944606 6.141168 36 H 6.850765 8.902058 3.348495 7.711342 8.151822 37 H 6.858205 9.078382 4.070709 5.633922 8.056109 38 H 8.050578 10.283054 5.833964 3.487421 9.077124 39 H 6.597363 8.623311 4.888295 3.493156 7.431833 40 H 5.087911 7.157640 2.517933 5.648651 6.159861 41 H 4.208758 4.508573 4.934879 10.726443 4.582078 42 H 7.160684 6.261811 8.283994 14.935709 7.167733 43 H 6.743641 6.137916 7.447230 14.707754 7.019570 44 H 3.253564 3.964672 4.090114 10.980792 4.115314 45 H 2.502582 4.182252 2.757486 9.223705 3.735550 46 H 5.619883 6.927997 2.987933 9.629817 6.637208 47 H 6.623554 7.908479 3.466879 10.530165 7.726165 48 H 6.082398 6.931896 4.177889 11.320032 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369753 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876961 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965323 2.520031 1.502987 2.479412 17 C 7.200627 4.781515 4.814408 3.912116 4.671196 18 C 6.653077 4.379658 4.269474 3.668592 4.344504 19 C 10.345606 8.967810 8.932336 8.917768 9.256017 20 C 7.362039 5.360786 5.283602 4.931353 5.474613 21 C 8.355189 6.404898 6.529009 6.143685 6.764605 22 C 9.231542 7.485471 7.596210 7.341407 7.878848 23 C 9.227492 7.676949 7.631446 7.540366 7.927107 24 C 8.336200 6.830781 6.599282 6.595196 6.865317 25 C 7.360849 5.630839 5.342902 5.233305 5.556200 26 C 3.298550 2.513518 1.523522 2.534446 2.996443 27 C 3.697026 3.578312 2.531584 3.620625 3.664307 28 C 4.367193 4.718798 3.806459 4.768363 4.659545 29 C 4.692720 5.077796 4.349494 5.121801 5.099161 30 C 4.379330 4.391189 3.847979 4.419979 4.640410 31 C 3.689186 3.108520 2.562031 3.122544 3.617477 32 H 3.127792 4.450581 5.212156 6.616903 7.616003 33 H 1.081251 2.861439 3.567833 4.866347 5.897135 34 H 4.331526 2.644312 1.922164 2.491939 3.088016 35 H 4.919492 2.741597 2.168124 1.093890 2.155003 36 H 8.121469 5.739898 5.873734 4.948483 5.670688 37 H 8.602628 6.557100 6.819659 6.309584 7.042948 38 H 10.072256 8.348252 8.559027 8.273617 8.858618 39 H 8.581206 7.288108 6.941298 7.071723 7.207631 40 H 6.804971 5.139622 4.623217 4.606749 4.782810 41 H 3.967123 3.815767 2.721548 3.861045 3.816141 42 H 5.525351 6.125503 5.433292 6.173159 6.064326 43 H 5.038017 5.072266 4.697019 5.094320 5.353675 44 H 2.734467 1.091648 2.187360 2.820469 4.229288 45 H 3.303460 1.091639 2.176962 2.726913 4.170090 46 H 6.042071 4.213963 2.776885 2.166411 1.092301 47 H 6.835205 4.710728 3.511545 2.171984 1.093121 48 H 5.861907 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501814 3.716849 1.401822 22 C 5.975459 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539413 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761261 2.484605 3.718625 1.401161 26 C 3.860882 6.241373 5.755244 10.300169 6.765643 27 C 4.871233 7.236134 6.556594 10.540040 7.376698 28 C 6.125652 8.527965 7.909056 11.876583 8.756631 29 C 6.573433 8.982761 8.551636 12.922259 9.550059 30 C 5.866975 8.208794 7.960306 12.737012 9.094014 31 C 4.524782 6.846638 6.606908 11.493848 7.764301 32 H 6.732520 7.888366 6.999173 8.828301 7.084319 33 H 5.726784 7.628263 7.211460 11.266673 8.067332 34 H 2.451106 4.200381 3.185384 7.108884 3.792868 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826412 2.740237 2.728118 4.582709 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407097 39 H 6.181802 5.880664 4.631872 2.674021 3.406832 40 H 3.774988 4.030336 2.683310 4.593831 2.150248 41 H 4.889463 7.136068 6.280209 9.778172 6.913801 42 H 7.638219 10.049853 9.628576 13.940966 10.620977 43 H 6.510788 8.766356 8.659654 13.628464 9.868002 44 H 3.388291 5.143685 5.011393 9.887130 6.131570 45 H 2.546025 3.913070 3.528330 8.131801 4.476682 46 H 2.764294 4.797992 4.187316 8.566603 5.081689 47 H 2.690425 4.481709 4.391624 9.421608 5.574943 48 H 3.434132 5.704597 5.400960 10.235579 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413407 2.787976 2.410942 1.385692 0.000000 26 C 8.037579 9.080587 9.038038 7.930084 6.717745 27 C 8.707711 9.617739 9.376170 8.155228 7.068213 28 C 10.090580 11.001328 10.736292 9.493969 8.430778 29 C 10.847235 11.857684 11.719393 10.532018 9.387539 30 C 10.325607 11.435602 11.459816 10.366950 9.134077 31 C 8.970754 10.104149 10.188849 9.147729 7.883572 32 H 7.856331 8.302383 8.032899 7.270484 6.765329 33 H 9.090375 10.050037 10.099629 9.188451 8.134058 34 H 5.120933 6.012334 5.856932 4.738857 3.549856 35 H 6.800440 8.070154 8.399507 7.541867 6.166788 36 H 2.929417 4.249299 5.271598 5.283631 4.287641 37 H 1.085257 2.133312 3.389058 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262523 9.057893 8.684982 7.412194 6.426478 42 H 11.924935 12.924530 12.757696 11.549931 10.427135 43 H 11.052783 12.215023 12.322645 11.275988 10.010518 44 H 7.097312 8.255487 8.567668 7.788518 6.551817 45 H 5.418655 6.521366 6.821672 6.100890 4.908273 46 H 6.437716 7.422971 7.300825 6.143212 4.914327 47 H 6.771956 7.925529 8.078723 7.113209 5.803286 48 H 7.827888 8.929389 8.929053 7.816102 6.534942 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380416 2.724132 2.395103 1.384801 32 H 5.649019 5.638950 6.474493 7.246070 7.254655 33 H 3.121902 3.604849 4.014668 4.035534 3.598855 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295110 8.312033 9.598532 10.022267 9.203337 37 H 8.338188 9.149143 10.518426 11.160959 10.514992 38 H 10.059355 10.641783 12.027373 12.854176 12.386055 39 H 8.155194 8.195996 9.481341 10.612291 10.588833 40 H 5.897033 6.131523 7.471979 8.478083 8.316550 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729652 3.974617 4.910844 4.965860 4.034616 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320590 3.653299 4.737918 5.443994 5.226290 47 H 4.006247 4.726047 5.640881 5.962964 5.409418 48 H 2.663621 3.188238 3.928233 4.239077 3.853199 31 32 33 34 35 31 C 0.000000 32 H 6.506804 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951926 4.910511 0.000000 35 H 2.824018 7.117040 4.795804 3.492953 0.000000 36 H 7.843563 8.688680 8.556246 5.241774 5.201964 37 H 9.137450 8.315022 9.275358 5.649675 6.813013 38 H 11.038920 9.057722 10.895974 7.036229 8.940044 39 H 9.446181 7.324352 9.455473 5.024282 8.080830 40 H 7.124848 6.403664 7.536417 2.762129 5.623176 41 H 3.368415 5.283100 4.149061 3.165932 4.518271 42 H 3.389596 8.032532 4.802522 6.928984 6.056086 43 H 2.135099 8.047844 4.125997 6.554353 4.566534 44 H 2.794042 5.150831 2.702164 3.633597 2.572181 45 H 4.099032 4.582083 3.798088 2.546471 3.019076 46 H 4.247936 7.379909 6.214301 2.662279 3.061599 47 H 4.429265 8.570766 6.827308 3.900316 2.516912 48 H 3.068390 7.874453 5.718110 3.756723 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309180 0.000000 38 H 4.710880 2.459149 0.000000 39 H 6.298183 4.957105 4.301408 0.000000 40 H 4.758630 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.815000 10.103604 7.350944 5.444973 42 H 11.085361 12.244269 13.926208 11.589079 9.497649 43 H 9.711219 11.158537 13.134031 11.550477 9.235073 44 H 6.035314 7.109030 9.065044 8.302794 6.105018 45 H 4.819056 5.519108 7.341668 6.673149 4.592488 46 H 5.809598 6.874471 8.449169 6.369725 4.033435 47 H 5.372406 6.959710 8.856059 7.531659 5.145042 48 H 6.701144 8.108015 9.919669 8.081795 5.695751 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965287 4.514085 0.000000 45 H 4.563384 7.190072 6.074726 1.773867 0.000000 46 H 3.492375 6.400437 6.061857 4.762900 4.395574 47 H 4.894387 6.878348 5.989843 4.918710 4.817704 48 H 3.550517 5.137172 4.551644 4.417715 4.731352 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311367 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0208856297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000025 0.000012 -0.000017 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2337 215. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2249 199. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000170 -0.000001093 -0.000000752 2 9 -0.000000012 -0.000000220 -0.000000177 3 9 0.000000977 0.000001366 0.000000536 4 8 0.000000425 0.000000436 -0.000000131 5 7 -0.000000782 0.000000286 0.000000689 6 7 -0.000000786 0.000000566 0.000000620 7 7 -0.000000642 0.000000779 0.000001183 8 7 -0.000000065 -0.000000308 -0.000000487 9 7 -0.000000299 -0.000000071 0.000000023 10 6 -0.000000786 0.000000650 0.000001162 11 6 -0.000000934 0.000000215 0.000000818 12 6 -0.000000274 -0.000000121 0.000000064 13 6 -0.000000085 0.000000278 -0.000000033 14 6 0.000000305 -0.000000353 -0.000000484 15 6 0.000000778 -0.000000139 -0.000000497 16 6 0.000000231 -0.000000554 -0.000000391 17 6 -0.000000219 -0.000001003 -0.000000814 18 6 -0.000000031 -0.000000728 -0.000000348 19 6 -0.000000210 -0.000000195 0.000000010 20 6 -0.000000097 -0.000000559 -0.000000415 21 6 -0.000000396 -0.000000860 -0.000000504 22 6 -0.000000339 -0.000000777 -0.000000377 23 6 -0.000000228 -0.000000306 -0.000000120 24 6 0.000000048 -0.000000018 0.000000054 25 6 0.000000017 -0.000000074 -0.000000162 26 6 0.000000340 0.000000245 0.000000131 27 6 0.000000513 0.000000753 0.000000375 28 6 0.000000626 0.000001032 0.000000425 29 6 0.000000725 0.000000766 0.000000257 30 6 0.000000333 0.000000419 0.000000183 31 6 0.000000156 0.000000259 0.000000047 32 1 -0.000000986 0.000000877 0.000001284 33 1 -0.000000670 0.000000500 0.000000700 34 1 0.000000112 0.000000040 0.000000318 35 1 0.000000155 -0.000000431 -0.000000462 36 1 -0.000000379 -0.000001331 -0.000000877 37 1 -0.000000629 -0.000001154 -0.000000547 38 1 -0.000000651 -0.000000941 -0.000000386 39 1 0.000000255 0.000000300 0.000000083 40 1 0.000000335 0.000000070 -0.000000127 41 1 0.000000601 0.000000892 0.000000375 42 1 0.000000761 0.000001012 0.000000376 43 1 0.000000299 0.000000272 0.000000034 44 1 -0.000000575 -0.000000218 0.000000113 45 1 -0.000000542 -0.000000274 0.000000105 46 1 0.000000926 0.000000088 -0.000000498 47 1 0.000000920 -0.000000410 -0.000000866 48 1 0.000000947 0.000000040 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001366 RMS 0.000000564 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 0.000000055 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 46 DE= 1.05D-11 DEPred=-2.51D-11 R=-4.16D-01 Trust test=-4.16D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00223 0.00280 0.00306 0.00355 0.00769 Eigenvalues --- 0.00901 0.00988 0.01332 0.01531 0.01634 Eigenvalues --- 0.01803 0.01883 0.02041 0.02070 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02184 0.02192 Eigenvalues --- 0.02206 0.02213 0.02218 0.02235 0.02242 Eigenvalues --- 0.02250 0.02260 0.02268 0.02271 0.02395 Eigenvalues --- 0.02419 0.02491 0.02767 0.03145 0.04401 Eigenvalues --- 0.04705 0.04865 0.05189 0.05448 0.05566 Eigenvalues --- 0.05620 0.06001 0.06494 0.06909 0.07314 Eigenvalues --- 0.07580 0.08338 0.08870 0.09608 0.12705 Eigenvalues --- 0.14914 0.15569 0.15757 0.15924 0.15943 Eigenvalues --- 0.15987 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16013 0.16103 0.16129 0.16722 0.18784 Eigenvalues --- 0.19196 0.19714 0.20966 0.21631 0.21980 Eigenvalues --- 0.22221 0.22923 0.23017 0.23429 0.23709 Eigenvalues --- 0.23889 0.24361 0.24675 0.24911 0.24954 Eigenvalues --- 0.25058 0.25117 0.25259 0.25844 0.26712 Eigenvalues --- 0.27953 0.29254 0.30255 0.30508 0.31224 Eigenvalues --- 0.33247 0.33366 0.33911 0.34455 0.34515 Eigenvalues --- 0.34596 0.34714 0.34798 0.35255 0.35337 Eigenvalues --- 0.35421 0.35455 0.35470 0.35506 0.35511 Eigenvalues --- 0.35765 0.35938 0.35973 0.36143 0.36421 Eigenvalues --- 0.39115 0.39599 0.41114 0.41893 0.42407 Eigenvalues --- 0.43144 0.44453 0.45140 0.45550 0.46647 Eigenvalues --- 0.46956 0.47062 0.47382 0.47602 0.47919 Eigenvalues --- 0.48143 0.48799 0.49619 0.50879 0.52232 Eigenvalues --- 0.52886 0.53919 0.54550 0.56227 0.59418 Eigenvalues --- 0.63245 0.65277 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.09200070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22630762D-03 Quartic linear search produced a step of -0.64063. Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 -0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 -0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 -0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 0.00000 2.06415 R27 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 0.00000 2.59081 R30 2.04179 0.00000 -0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 -0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05084 0.00000 -0.00000 0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 -0.00000 0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 -0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 0.00000 2.61967 R46 2.04629 0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 -0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 0.00000 -0.00000 1.91397 A4 2.10642 0.00000 -0.00000 0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 0.00000 1.90339 A17 1.85522 -0.00000 -0.00000 0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 0.00000 1.92709 A19 1.91285 0.00000 -0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 -0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 0.00000 1.92806 A29 1.88479 0.00000 -0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 -0.00000 0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 -0.00000 0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 -0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 -0.00000 0.00000 -0.00000 1.89058 A39 1.98202 0.00000 -0.00000 0.00000 -0.00000 1.98202 A40 2.13974 0.00000 -0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A44 2.24718 0.00000 0.00000 -0.00000 0.00000 2.24718 A45 1.98997 -0.00000 -0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 -0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 -0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 -0.00000 0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 -0.00000 -0.00000 0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 -0.00000 0.00000 2.08135 A65 2.09364 -0.00000 -0.00000 0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 -0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 -0.00000 -0.00000 0.00000 0.00000 2.08549 A71 2.10291 0.00000 0.00000 -0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 -0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 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3.10720 D10 -0.00518 0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13879 D12 -3.10432 0.00000 0.00000 0.00000 0.00001 -3.10432 D13 0.04524 0.00000 0.00000 0.00000 0.00001 0.04525 D14 -1.58355 -0.00000 -0.00001 0.00000 -0.00001 -1.58356 D15 2.55362 -0.00000 -0.00001 0.00000 -0.00001 2.55361 D16 0.51162 -0.00000 -0.00001 0.00000 -0.00001 0.51161 D17 1.51156 -0.00000 -0.00001 -0.00000 -0.00001 1.51154 D18 -0.63446 -0.00000 -0.00002 0.00000 -0.00001 -0.63447 D19 -2.67646 -0.00000 -0.00002 0.00000 -0.00001 -2.67647 D20 -0.00107 0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 0.00000 -0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 0.00000 0.00000 -0.00000 0.00000 -3.13586 D24 0.00415 -0.00000 0.00000 0.00000 0.00000 0.00415 D25 3.13741 0.00000 -0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 -0.00000 0.00000 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-3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000024 0.000004 NO Predicted change in Energy=-1.944277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972965 6.685674 2 9 0 -2.018491 10.802728 2.800187 3 9 0 2.366575 9.395215 -0.054846 4 8 0 1.083374 8.432578 4.455565 5 7 0 1.115334 11.190446 5.099053 6 7 0 2.097016 10.918147 5.982104 7 7 0 2.730061 12.575632 4.579134 8 7 0 -0.484684 7.382123 6.489047 9 7 0 3.758517 4.215874 11.982159 10 6 0 3.039215 11.773527 5.629298 11 6 0 1.511157 12.175280 4.271201 12 6 0 -0.112705 10.433346 5.106643 13 6 0 -0.057034 9.194294 4.172750 14 6 0 -1.349041 8.335056 4.371638 15 6 0 -1.352180 7.108869 3.451824 16 6 0 -1.469126 7.889811 5.802130 17 6 0 -2.181896 7.279903 8.045554 18 6 0 -0.861541 7.036549 7.767930 19 6 0 2.977805 4.698297 11.269391 20 6 0 0.125556 6.445501 8.681324 21 6 0 -0.111904 6.374174 10.061045 22 6 0 0.817379 5.800570 10.912228 23 6 0 2.015285 5.290119 10.393830 24 6 0 2.267868 5.364735 9.018329 25 6 0 1.329331 5.937657 8.175091 26 6 0 0.056485 9.651384 2.723854 27 6 0 1.173929 9.306746 1.963451 28 6 0 1.281480 9.742301 0.651786 29 6 0 0.308410 10.522353 0.047122 30 6 0 -0.810995 10.873872 0.793771 31 6 0 -0.916157 10.437338 2.103753 32 1 0 3.982968 11.823849 6.155273 33 1 0 0.886152 12.564619 3.479438 34 1 0 0.931536 8.013623 5.323168 35 1 0 -2.212461 8.963232 4.133949 36 1 0 -2.731947 7.071858 8.951963 37 1 0 -1.024027 6.787085 10.479756 38 1 0 0.627633 5.751993 11.979093 39 1 0 3.196211 4.971184 8.618312 40 1 0 1.519955 5.990367 7.109041 41 1 0 1.954611 8.701579 2.407151 42 1 0 0.428276 10.844592 -0.981050 43 1 0 -1.604695 11.481728 0.373489 44 1 0 -0.937378 11.088957 4.820662 45 1 0 -0.265814 10.108331 6.137467 46 1 0 -0.463414 6.500621 3.634176 47 1 0 -2.239523 6.496786 3.633180 48 1 0 -1.354690 7.415218 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898404 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430688 3.905889 5.599208 2.832126 0.000000 6 N 5.895802 5.203394 6.231913 3.088017 1.348193 7 N 7.617024 5.371832 5.632135 4.460016 2.190068 8 N 2.554162 5.259353 7.416519 2.774402 4.358378 9 N 9.345096 12.691299 13.177729 9.032530 10.149295 10 C 7.181372 5.875943 6.198250 4.045356 2.079053 11 C 6.595170 4.062781 5.212982 3.771579 1.346074 12 C 4.082159 3.014664 5.819408 2.420244 1.442685 13 C 4.030379 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714195 3.809620 5.599398 2.948156 5.045915 16 C 1.736539 4.218833 7.161216 2.936510 4.250640 17 C 1.714008 6.320671 9.527834 4.987852 5.903045 18 C 2.541483 6.340435 8.785207 4.086974 5.318439 19 C 8.186118 11.573870 12.274892 7.997621 9.148216 20 C 3.980877 7.626935 9.489133 4.766857 6.027174 21 C 4.697982 8.715918 10.844390 6.089920 7.023101 22 C 6.071661 9.943287 11.644664 6.977587 7.933003 23 C 6.761599 10.213894 11.231654 6.782809 7.978624 24 C 6.292322 9.306446 9.928596 5.624367 7.115333 25 C 4.977392 7.985388 8.986793 4.485532 6.090944 26 C 5.255759 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642537 3.658382 28 C 7.585749 4.077983 1.340607 4.027823 4.680055 29 C 7.827124 3.615584 2.348804 4.939848 5.159408 30 C 6.910546 2.342822 3.606040 4.791376 4.727200 31 C 5.590322 1.354131 4.064713 3.680789 3.696749 32 H 7.958650 6.951029 6.861236 4.774660 3.120917 33 H 6.794835 3.464476 4.972719 4.250351 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190017 35 H 2.837852 2.280415 6.220947 3.353738 4.118997 36 H 2.449670 7.229991 10.607334 6.051928 6.827097 37 H 4.422244 8.722966 11.369976 6.590877 7.274505 38 H 6.770292 10.805749 12.693017 7.999794 8.783482 39 H 7.118046 9.749390 9.771592 5.811522 7.442745 40 H 4.918927 7.365164 7.976906 3.632620 5.589686 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861002 4.504017 2.591438 5.983623 6.128566 43 H 7.348249 2.553650 4.506439 5.760762 5.460253 44 H 4.157627 2.309340 6.128250 3.357542 2.073989 45 H 3.482604 3.832950 6.766295 2.730797 2.038834 46 H 4.209662 4.649938 5.476896 2.607621 5.160694 47 H 3.466767 4.391341 6.574083 3.932589 5.952672 48 H 4.608270 3.474725 4.879406 3.345550 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407452 6.399600 0.000000 9 N 9.147770 11.213743 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899210 0.000000 11 C 2.202454 1.319406 5.645934 11.307592 2.083457 12 C 2.425764 3.598468 3.370367 10.045697 3.464658 13 C 3.299297 4.400737 2.971882 10.016484 4.284942 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727990 6.915274 3.170479 10.356410 6.766445 16 C 4.681942 6.409821 1.303353 8.889253 5.953005 17 C 5.983622 8.011750 2.305145 7.757166 7.300065 18 C 5.197022 7.331402 1.377311 6.860092 6.498355 19 C 8.210830 10.337955 6.484091 1.162016 9.048387 20 C 5.583637 7.822398 2.460840 5.391211 6.796480 21 C 6.493442 8.751354 3.730161 4.830020 7.663091 22 C 7.220332 9.469313 4.874547 3.508035 8.277810 23 C 7.151553 9.348813 5.086615 2.591457 8.110721 24 C 6.331528 8.480396 4.247783 3.510869 7.290620 25 C 5.495800 7.678259 2.867032 4.833140 6.592584 26 C 4.047796 4.375077 4.429344 11.356320 4.673518 27 C 4.426993 4.466426 5.190008 11.531330 4.796116 28 C 5.519058 5.054722 6.539373 12.847352 5.656071 29 C 6.211262 5.533487 7.210301 13.932696 6.339039 30 C 5.947881 5.455643 6.688420 13.798166 6.246264 31 C 4.934774 4.898440 5.362025 12.575456 5.464415 32 H 2.099310 2.149225 6.308744 9.585627 1.081598 33 H 3.231160 2.146964 6.147780 12.257580 3.143788 34 H 3.198249 4.959859 1.940037 8.170488 4.321216 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850758 8.902061 3.348495 7.711346 8.151817 37 H 6.858240 9.078424 4.070715 5.633921 8.056146 38 H 8.050597 10.283075 5.833967 3.487421 9.077142 39 H 6.597287 8.623217 4.888291 3.493157 7.431738 40 H 5.087829 7.157548 2.517926 5.648651 6.159768 41 H 4.208769 4.508560 4.934875 10.726434 4.582080 42 H 7.160699 6.261817 8.283993 14.935701 7.167748 43 H 6.743652 6.137930 7.447230 14.707749 7.019585 44 H 3.253563 3.964675 4.090117 10.980789 4.115315 45 H 2.502579 4.182253 2.757484 9.223703 3.735549 46 H 5.619884 6.927985 2.987940 9.629828 6.637202 47 H 6.623553 7.908474 3.466881 10.530171 7.726161 48 H 6.082405 6.931894 4.177893 11.320041 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965325 2.520032 1.502987 2.479412 17 C 7.200632 4.781522 4.814410 3.912116 4.671192 18 C 6.653072 4.379662 4.269475 3.668593 4.344505 19 C 10.345579 8.967804 8.932332 8.917769 9.256023 20 C 7.362027 5.360786 5.283601 4.931353 5.474616 21 C 8.355206 6.404919 6.529021 6.143689 6.764603 22 C 9.231549 7.485486 7.596218 7.341410 7.878848 23 C 9.227469 7.676945 7.631444 7.540366 7.927112 24 C 8.336148 6.830757 6.599268 6.595193 6.865328 25 C 7.360799 5.630814 5.342886 5.233302 5.556211 26 C 3.298546 2.513518 1.523521 2.534446 2.996441 27 C 3.697015 3.578311 2.531584 3.620625 3.664307 28 C 4.367185 4.718797 3.806458 4.768363 4.659544 29 C 4.692719 5.077796 4.349494 5.121802 5.099160 30 C 4.379334 4.391188 3.847979 4.419980 4.640408 31 C 3.689190 3.108520 2.562031 3.122545 3.617475 32 H 3.127792 4.450581 5.212156 6.616899 7.616002 33 H 1.081251 2.861439 3.567824 4.866345 5.897127 34 H 4.331510 2.644311 1.922164 2.491939 3.088020 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121477 5.739906 5.873736 4.948482 5.670684 37 H 8.602672 6.557139 6.819682 6.309592 7.042943 38 H 10.072280 8.348278 8.559042 8.273622 8.858616 39 H 8.581130 7.288070 6.941274 7.071718 7.207645 40 H 6.804893 5.139576 4.623186 4.606742 4.782827 41 H 3.967106 3.815766 2.721548 3.861045 3.816141 42 H 5.525350 6.125503 5.433292 6.173160 6.064324 43 H 5.038026 5.072266 4.697019 5.094321 5.353673 44 H 2.734470 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042059 4.213962 2.776883 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719912 3.027774 2.501814 3.716849 1.401822 22 C 5.975461 4.404758 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941109 3.761870 2.452637 2.423041 25 C 4.156105 3.761265 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300164 6.765641 27 C 4.871232 7.236134 6.556593 10.540032 7.376695 28 C 6.125652 8.527966 7.909055 11.876575 8.756628 29 C 6.573434 8.982763 8.551637 12.922253 9.550058 30 C 5.866977 8.208797 7.960308 12.737007 9.094014 31 C 4.524784 6.846642 6.606910 11.493845 7.764301 32 H 6.732511 7.888356 6.999156 8.828253 7.084292 33 H 5.726785 7.628274 7.211460 11.266650 8.067325 34 H 2.451105 4.200380 3.185383 7.108880 3.792865 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603449 2.937838 37 H 4.826417 2.740231 2.728119 4.582709 2.161615 38 H 6.864513 5.069584 4.647754 2.671565 3.407098 39 H 6.181799 5.880669 4.631872 2.674021 3.406832 40 H 3.774985 4.030342 2.683311 4.593831 2.150248 41 H 4.889461 7.136066 6.280206 9.778164 6.913796 42 H 7.638220 10.049855 9.628576 13.940959 10.620975 43 H 6.510790 8.766361 8.659657 13.628460 9.868002 44 H 3.388299 5.143700 5.011402 9.887128 6.131576 45 H 2.546025 3.913077 3.528334 8.131800 4.476684 46 H 2.764296 4.797991 4.187320 8.566614 5.081696 47 H 2.690423 4.481701 4.391622 9.421614 5.574943 48 H 3.434131 5.704594 5.400961 10.235587 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037589 9.080595 9.038034 7.930069 6.717730 27 C 8.707719 9.617744 9.376165 8.155210 7.068195 28 C 10.090588 11.001332 10.736286 9.493951 8.430761 29 C 10.847244 11.857690 11.719388 10.532002 9.387523 30 C 10.325618 11.435610 11.459812 10.366936 9.134063 31 C 8.970765 10.104158 10.188847 9.147715 7.883559 32 H 7.856335 8.302378 8.032856 7.270407 6.765258 33 H 9.090395 10.050048 10.099610 9.188405 8.134015 34 H 5.120941 6.012340 5.856928 4.738841 3.549837 35 H 6.800444 8.070157 8.399507 7.541863 6.166784 36 H 2.929412 4.249297 5.271602 5.283638 4.287648 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262530 9.057896 8.684975 7.412175 6.426459 42 H 11.924944 12.924536 12.757691 11.549914 10.427120 43 H 11.052795 12.215032 12.322642 11.275975 10.010506 44 H 7.097338 8.255506 8.567669 7.788500 6.551798 45 H 5.418679 6.521384 6.821672 6.100870 4.908250 46 H 6.437717 7.422974 7.300835 6.143228 4.914344 47 H 6.771946 7.925523 8.078727 7.113224 5.803301 48 H 7.827888 8.929391 8.929060 7.816113 6.534953 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649028 5.638961 6.474508 7.246087 7.254671 33 H 3.121890 3.604826 4.014646 4.035521 3.598853 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295112 8.312033 9.598532 10.022269 9.203341 37 H 8.338209 9.149161 10.518444 11.160980 10.515014 38 H 10.059369 10.641794 12.027384 12.854189 12.386070 39 H 8.155169 8.195968 9.481313 10.612265 10.588809 40 H 5.897004 6.131492 7.471950 8.478056 8.316525 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974613 4.910840 4.965855 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320585 3.653292 4.737910 5.443986 5.226283 47 H 4.006247 4.726048 5.640882 5.962966 5.409420 48 H 2.663622 3.188242 3.928235 4.239077 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951915 4.910495 0.000000 35 H 2.824020 7.117038 4.795809 3.492952 0.000000 36 H 7.843567 8.688670 8.556261 5.241773 5.201964 37 H 9.137473 8.315056 9.275405 5.649692 6.813021 38 H 11.038935 9.057736 10.896001 7.036239 8.940049 39 H 9.446158 7.324245 9.455403 5.024258 8.080823 40 H 7.124823 6.403563 7.536346 2.762091 5.623169 41 H 3.368415 5.283107 4.149034 3.165931 4.518272 42 H 3.389596 8.032552 4.802509 6.928984 6.056090 43 H 2.135099 8.047860 4.126002 6.554353 4.566537 44 H 2.794039 5.150831 2.702170 3.633597 2.572182 45 H 4.099030 4.582081 3.798091 2.546473 3.019069 46 H 4.247930 7.379905 6.214285 2.662284 3.061599 47 H 4.429267 8.570762 6.827304 3.900317 2.516914 48 H 3.068387 7.874459 5.718102 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309164 0.000000 38 H 4.710874 2.459148 0.000000 39 H 6.298192 4.957104 4.301407 0.000000 40 H 4.758640 4.297478 4.956860 2.475171 0.000000 41 H 8.213062 8.815017 10.103613 7.350914 5.444940 42 H 11.085364 12.244289 13.926220 11.589052 9.497623 43 H 9.711224 11.158561 13.134047 11.550454 9.235050 44 H 6.035330 7.109076 9.065074 8.302762 6.104980 45 H 4.819063 5.519152 7.341697 6.673116 4.592445 46 H 5.809598 6.874469 8.449170 6.369745 4.033460 47 H 5.372397 6.959692 8.856047 7.531681 5.145070 48 H 6.701139 8.108012 9.919669 8.081809 5.695767 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965282 4.514081 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492370 6.400430 6.061850 4.762900 4.395575 47 H 4.894387 6.878349 5.989845 4.918713 4.817701 48 H 3.550523 5.137172 4.551640 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213481127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= 0.000008 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000014 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 416. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 416. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 1 cycles NFock= 1 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 -0.000000042 -0.000001065 -0.000000835 2 9 0.000000010 -0.000000197 -0.000000132 3 9 0.000000908 0.000001361 0.000000564 4 8 0.000000199 0.000000380 0.000000170 5 7 -0.000000578 0.000000324 0.000000369 6 7 -0.000000693 0.000000316 0.000000904 7 7 -0.000001128 0.000000716 0.000001005 8 7 0.000000190 -0.000000305 -0.000000220 9 7 -0.000000222 -0.000000140 0.000000152 10 6 -0.000000878 0.000000717 0.000001135 11 6 -0.000000558 0.000000631 0.000000782 12 6 -0.000000519 -0.000000069 0.000000223 13 6 0.000000154 -0.000000018 0.000000038 14 6 0.000000280 -0.000000252 -0.000000360 15 6 0.000000801 -0.000000123 -0.000000589 16 6 -0.000000084 -0.000000458 -0.000000559 17 6 -0.000000204 -0.000001174 -0.000000768 18 6 -0.000000097 -0.000000661 -0.000000425 19 6 -0.000000387 -0.000000074 -0.000000203 20 6 -0.000000120 -0.000000550 -0.000000439 21 6 -0.000000375 -0.000000809 -0.000000390 22 6 -0.000000406 -0.000000746 -0.000000317 23 6 -0.000000132 -0.000000339 -0.000000174 24 6 0.000000070 -0.000000026 0.000000023 25 6 0.000000101 -0.000000199 -0.000000123 26 6 0.000000259 0.000000397 0.000000123 27 6 0.000000563 0.000000747 0.000000269 28 6 0.000000746 0.000000970 0.000000371 29 6 0.000000583 0.000000826 0.000000314 30 6 0.000000390 0.000000422 0.000000116 31 6 0.000000183 0.000000173 0.000000016 32 1 -0.000001007 0.000000858 0.000001306 33 1 -0.000000592 0.000000386 0.000000806 34 1 0.000000162 0.000000184 0.000000023 35 1 0.000000166 -0.000000480 -0.000000487 36 1 -0.000000389 -0.000001370 -0.000000885 37 1 -0.000000630 -0.000001131 -0.000000549 38 1 -0.000000673 -0.000000926 -0.000000379 39 1 0.000000235 0.000000296 0.000000072 40 1 0.000000328 0.000000069 -0.000000137 41 1 0.000000598 0.000000885 0.000000372 42 1 0.000000756 0.000001005 0.000000374 43 1 0.000000319 0.000000266 0.000000046 44 1 -0.000000554 -0.000000245 0.000000133 45 1 -0.000000535 -0.000000264 0.000000122 46 1 0.000000923 0.000000055 -0.000000466 47 1 0.000000927 -0.000000389 -0.000000866 48 1 0.000000951 0.000000026 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000562 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 0.000000056 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 47 DE= -6.37D-12 DEPred=-1.94D-11 R= 3.27D-01 Trust test= 3.27D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00208 0.00282 0.00300 0.00346 0.00769 Eigenvalues --- 0.00848 0.01020 0.01327 0.01549 0.01628 Eigenvalues --- 0.01804 0.01880 0.02043 0.02075 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02183 0.02194 Eigenvalues --- 0.02207 0.02214 0.02220 0.02235 0.02241 Eigenvalues --- 0.02252 0.02260 0.02268 0.02274 0.02404 Eigenvalues --- 0.02428 0.02492 0.02765 0.03132 0.04514 Eigenvalues --- 0.04727 0.04815 0.05182 0.05432 0.05563 Eigenvalues --- 0.05623 0.06000 0.06488 0.06886 0.07300 Eigenvalues --- 0.07615 0.08317 0.08882 0.09642 0.12719 Eigenvalues --- 0.14901 0.15558 0.15798 0.15923 0.15940 Eigenvalues --- 0.15987 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16013 0.16104 0.16132 0.16733 0.18667 Eigenvalues --- 0.19220 0.19733 0.20942 0.21835 0.22021 Eigenvalues --- 0.22201 0.22940 0.23004 0.23464 0.23700 Eigenvalues --- 0.23904 0.24382 0.24670 0.24921 0.24959 Eigenvalues --- 0.25060 0.25191 0.25289 0.25852 0.26807 Eigenvalues --- 0.28045 0.29258 0.30210 0.30449 0.31203 Eigenvalues --- 0.33233 0.33479 0.33915 0.34451 0.34515 Eigenvalues --- 0.34619 0.34715 0.34799 0.35254 0.35338 Eigenvalues --- 0.35421 0.35459 0.35476 0.35502 0.35513 Eigenvalues --- 0.35757 0.35916 0.35974 0.36163 0.36416 Eigenvalues --- 0.39125 0.39590 0.41080 0.41875 0.42428 Eigenvalues --- 0.43165 0.44499 0.45525 0.45743 0.46657 Eigenvalues --- 0.46968 0.47066 0.47423 0.47533 0.47898 Eigenvalues --- 0.48145 0.48713 0.49707 0.50703 0.52678 Eigenvalues --- 0.52994 0.53921 0.54615 0.56153 0.59381 Eigenvalues --- 0.63128 0.65165 1.26547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.47928922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07764894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49331 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95615 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.900601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961787 7.972921 6.685659 2 9 0 -2.018480 10.802755 2.800202 3 9 0 2.366541 9.395180 -0.054869 4 8 0 1.083373 8.432577 4.455561 5 7 0 1.115353 11.190441 5.099054 6 7 0 2.097021 10.918151 5.982123 7 7 0 2.730095 12.575609 4.579136 8 7 0 -0.484680 7.382139 6.489051 9 7 0 3.758521 4.215907 11.982175 10 6 0 3.039229 11.773521 5.629317 11 6 0 1.511193 12.175260 4.271191 12 6 0 -0.112693 10.433351 5.106645 13 6 0 -0.057032 9.194299 4.172751 14 6 0 -1.349043 8.335068 4.371641 15 6 0 -1.352194 7.108886 3.451820 16 6 0 -1.469128 7.889814 5.802130 17 6 0 -2.181907 7.279856 8.045538 18 6 0 -0.861544 7.036539 7.767926 19 6 0 2.977810 4.698323 11.269402 20 6 0 0.125556 6.445501 8.681323 21 6 0 -0.111920 6.374148 10.061040 22 6 0 0.817364 5.800553 10.912227 23 6 0 2.015289 5.290136 10.393837 24 6 0 2.267888 5.364779 9.018341 25 6 0 1.329349 5.937691 8.175098 26 6 0 0.056482 9.651387 2.723854 27 6 0 1.173915 9.306733 1.963441 28 6 0 1.281459 9.742283 0.651773 29 6 0 0.308392 10.522346 0.047117 30 6 0 -0.811001 10.873881 0.793775 31 6 0 -0.916156 10.437351 2.103759 32 1 0 3.982976 11.823845 6.155305 33 1 0 0.886202 12.564589 3.479414 34 1 0 0.931537 8.013626 5.323166 35 1 0 -2.212459 8.963251 4.133958 36 1 0 -2.731966 7.071786 8.951937 37 1 0 -1.024059 6.787031 10.479745 38 1 0 0.627605 5.751955 11.979088 39 1 0 3.196246 4.971255 8.618329 40 1 0 1.519986 5.990421 7.109052 41 1 0 1.954592 8.701556 2.407135 42 1 0 0.428253 10.844581 -0.981057 43 1 0 -1.604697 11.481746 0.373499 44 1 0 -0.937363 11.088968 4.820669 45 1 0 -0.265798 10.108334 6.137469 46 1 0 -0.463431 6.500632 3.634165 47 1 0 -2.239540 6.496808 3.633177 48 1 0 -1.354707 7.415240 2.402874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898424 0.000000 3 F 8.709111 5.418589 0.000000 4 O 4.641976 4.240218 4.787181 0.000000 5 N 5.430729 3.905884 5.599228 2.832122 0.000000 6 N 5.895836 5.203391 6.231962 3.088033 1.348192 7 N 7.617066 5.371832 5.632166 4.460008 2.190068 8 N 2.554161 5.259350 7.416514 2.774399 4.358366 9 N 9.345094 12.691293 13.177742 9.032532 10.149276 10 C 7.181408 5.875942 6.198304 4.045365 2.079052 11 C 6.595215 4.062779 5.212989 3.771564 1.346074 12 C 4.082198 3.014657 5.819418 2.420244 1.442685 13 C 4.030394 2.884146 4.877174 1.400259 2.493413 14 C 2.843725 3.001174 5.875661 2.435816 3.841293 15 C 3.714170 3.809621 5.599375 2.948159 5.045915 16 C 1.736538 4.218837 7.161209 2.936512 4.250647 17 C 1.714008 6.320686 9.527831 4.987861 5.903081 18 C 2.541483 6.340438 8.785205 4.086977 5.318449 19 C 8.186117 11.573864 12.274902 7.997623 9.148198 20 C 3.980876 7.626934 9.489134 4.766859 6.027172 21 C 4.697980 8.715922 10.844400 6.089930 7.023118 22 C 6.071659 9.943288 11.644676 6.977596 7.933011 23 C 6.761597 10.213889 11.231661 6.782810 7.978609 24 C 6.292322 9.306438 9.928595 5.624360 7.115299 25 C 4.977393 7.985381 8.986788 4.485523 6.090913 26 C 5.255768 2.374225 3.622611 2.353469 3.021833 27 C 6.417354 3.623484 2.346008 2.642538 3.658396 28 C 7.585747 4.077983 1.340607 4.027825 4.680071 29 C 7.827124 3.615583 2.348804 4.939849 5.159419 30 C 6.910553 2.342822 3.606040 4.791377 4.727206 31 C 5.590333 1.354131 4.064713 3.680789 3.696751 32 H 7.958682 6.951029 6.861307 4.774675 3.120917 33 H 6.794883 3.464472 4.972696 4.250325 2.136359 34 H 4.125047 4.779872 5.735083 0.975352 3.190010 35 H 2.837856 2.280418 6.220938 3.353738 4.118995 36 H 2.449669 7.230009 10.607331 6.051938 6.827143 37 H 4.422241 8.722974 11.369991 6.590894 7.274540 38 H 6.770289 10.805752 12.693034 7.999807 8.783501 39 H 7.118047 9.749377 9.771586 5.811508 7.442693 40 H 4.918929 7.365153 7.976891 3.632599 5.589636 41 H 6.558008 4.511634 2.590806 2.242191 3.761024 42 H 8.861001 4.504017 2.591438 5.983624 6.128579 43 H 7.348258 2.553651 4.506438 5.760762 5.460257 44 H 4.157671 2.309333 6.128260 3.357542 2.073991 45 H 3.482651 3.832944 6.766302 2.730794 2.038833 46 H 4.209636 4.649939 5.476871 2.607625 5.160695 47 H 3.466728 4.391343 6.574057 3.932592 5.952672 48 H 4.608249 3.474726 4.879380 3.345555 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407440 6.399585 0.000000 9 N 9.147747 11.213709 7.629167 0.000000 10 C 1.320563 1.357126 5.695727 9.899177 0.000000 11 C 2.202454 1.319405 5.645920 11.307566 2.083457 12 C 2.425763 3.598469 3.370358 10.045687 3.464658 13 C 3.299308 4.400737 2.971877 10.016483 4.284951 14 C 4.597969 5.887666 2.477624 10.048627 5.715036 15 C 5.728003 6.915272 3.170492 10.356432 6.766454 16 C 4.681948 6.409826 1.303354 8.889255 5.953010 17 C 5.983652 8.011786 2.305145 7.757163 7.300097 18 C 5.197028 7.331408 1.377311 6.860092 6.498359 19 C 8.210808 10.337924 6.484092 1.162016 9.048357 20 C 5.583632 7.822390 2.460840 5.391210 6.796472 21 C 6.493454 8.751369 3.730161 4.830018 7.663103 22 C 7.220336 9.469318 4.874547 3.508033 8.277812 23 C 7.151534 9.348787 5.086616 2.591456 8.110695 24 C 6.331489 8.480345 4.247785 3.510870 7.290571 25 C 5.495765 7.678216 2.867034 4.833141 6.592541 26 C 4.047815 4.375083 4.429340 11.356322 4.673537 27 C 4.427030 4.466443 5.190004 11.531337 4.796153 28 C 5.519098 5.054747 6.539369 12.847361 5.656114 29 C 6.211292 5.533509 7.210296 13.932701 6.339074 30 C 5.947899 5.455656 6.688416 13.798168 6.246285 31 C 4.934786 4.898447 5.362022 12.575455 5.464428 32 H 2.099310 2.149225 6.308731 9.585589 1.081598 33 H 3.231160 2.146963 6.147765 12.257555 3.143787 34 H 3.198256 4.959847 1.940034 8.170490 4.321215 35 H 5.080252 6.138090 3.321385 10.944605 6.141168 36 H 6.850797 8.902110 3.348495 7.711343 8.151859 37 H 6.858271 9.078463 4.070715 5.633919 8.056180 38 H 8.050612 10.283094 5.833968 3.487418 9.077157 39 H 6.597230 8.623143 4.888292 3.493159 7.431667 40 H 5.087776 7.157482 2.517929 5.648652 6.159704 41 H 4.208814 4.508579 4.934871 10.726444 4.582124 42 H 7.160731 6.261843 8.283988 14.935708 7.167787 43 H 6.743665 6.137942 7.447227 14.707749 7.019601 44 H 3.253557 3.964680 4.090110 10.980776 4.115314 45 H 2.502569 4.182251 2.757472 9.223688 3.735542 46 H 5.619902 6.927982 2.987957 9.629856 6.637215 47 H 6.623563 7.908473 3.466896 10.530196 7.726169 48 H 6.082420 6.931892 4.177904 11.320063 6.979342 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369740 1.552581 0.000000 14 C 4.789375 2.543931 1.564330 0.000000 15 C 5.876947 3.914956 2.558541 1.532842 0.000000 16 C 5.439774 2.965333 2.520035 1.502987 2.479411 17 C 7.200671 4.781555 4.814423 3.912116 4.671177 18 C 6.653081 4.379672 4.269479 3.668593 4.344506 19 C 10.345555 8.967794 8.932330 8.917772 9.256043 20 C 7.362024 5.360787 5.283602 4.931355 5.474625 21 C 8.355223 6.404933 6.529029 6.143691 6.764607 22 C 9.231557 7.485493 7.596224 7.341413 7.878856 23 C 9.227450 7.676937 7.631442 7.540369 7.927129 24 C 8.336107 6.830737 6.599259 6.595197 6.865352 25 C 7.360762 5.630795 5.342876 5.233305 5.556233 26 C 3.298541 2.513520 1.523522 2.534443 2.996434 27 C 3.697015 3.578318 2.531584 3.620618 3.664291 28 C 4.367189 4.718805 3.806459 4.768355 4.659525 29 C 4.692724 5.077800 4.349494 5.121795 5.099143 30 C 4.379337 4.391189 3.847979 4.419976 4.640397 31 C 3.689189 3.108519 2.562030 3.122543 3.617469 32 H 3.127792 4.450580 5.212168 6.616906 7.616016 33 H 1.081251 2.861441 3.567809 4.866337 5.897107 34 H 4.331495 2.644308 1.922163 2.491940 3.088028 35 H 4.919494 2.741593 2.168123 1.093890 2.155003 36 H 8.121528 5.739946 5.873751 4.948481 5.670664 37 H 8.602712 6.557167 6.819696 6.309593 7.042939 38 H 10.072301 8.348293 8.559051 8.273624 8.858621 39 H 8.581066 7.288038 6.941259 7.071721 7.207675 40 H 6.804834 5.139543 4.623168 4.606747 4.782857 41 H 3.967106 3.815775 2.721548 3.861036 3.816124 42 H 5.525357 6.125508 5.433292 6.173153 6.064306 43 H 5.038029 5.072265 4.697020 5.094318 5.353664 44 H 2.734480 1.091648 2.187362 2.820474 4.229289 45 H 3.303464 1.091639 2.176961 2.726910 4.170090 46 H 6.042048 4.213964 2.776883 2.166411 1.092301 47 H 6.835195 4.710729 3.511544 2.171985 1.093121 48 H 5.861892 4.238156 2.825150 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736402 6.609107 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229200 0.000000 21 C 4.719912 3.027772 2.501814 3.716848 1.401822 22 C 5.975461 4.404755 3.772668 2.451532 2.423115 23 C 6.323231 5.204800 4.268665 1.429442 2.799761 24 C 5.539413 4.941108 3.761870 2.452637 2.423041 25 C 4.156108 3.761265 2.484606 3.718625 1.401161 26 C 3.860882 6.241384 5.755247 10.300165 6.765642 27 C 4.871229 7.236137 6.556593 10.540037 7.376696 28 C 6.125647 8.527966 7.909054 11.876581 8.756629 29 C 6.573430 8.982765 8.551636 12.922256 9.550058 30 C 5.866976 8.208804 7.960309 12.737007 9.094014 31 C 4.524784 6.846651 6.606912 11.493843 7.764301 32 H 6.732516 7.888384 6.999158 8.828217 7.084281 33 H 5.726789 7.628315 7.211469 11.266627 8.067322 34 H 2.451107 4.200388 3.185386 7.108881 3.792867 35 H 2.118398 4.258546 4.329308 9.800156 5.699466 36 H 3.490732 1.080471 2.213957 6.603447 2.937839 37 H 4.826416 2.740229 2.728118 4.582708 2.161615 38 H 6.864513 5.069582 4.647753 2.671565 3.407098 39 H 6.181802 5.880668 4.631873 2.674022 3.406832 40 H 3.774989 4.030343 2.683312 4.593830 2.150249 41 H 4.889456 7.136067 6.280205 9.778171 6.913797 42 H 7.638215 10.049856 9.628575 13.940964 10.620975 43 H 6.510790 8.766369 8.659658 13.628459 9.868002 44 H 3.388308 5.143734 5.011412 9.887116 6.131576 45 H 2.546033 3.913117 3.528346 8.131786 4.476684 46 H 2.764295 4.797975 4.187322 8.566639 5.081707 47 H 2.690420 4.481676 4.391621 9.421636 5.574953 48 H 3.434130 5.704581 5.400963 10.235607 6.523074 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401527 0.000000 24 C 2.787389 2.425021 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037597 9.080601 9.038035 7.930063 6.717723 27 C 8.707729 9.617754 9.376168 8.155206 7.068188 28 C 10.090597 11.001342 10.736290 9.493948 8.430755 29 C 10.847251 11.857697 11.719391 10.531998 9.387518 30 C 10.325624 11.435615 11.459812 10.366930 9.134057 31 C 8.970771 10.104162 10.188845 9.147708 7.883552 32 H 7.856344 8.302377 8.032826 7.270354 6.765213 33 H 9.090413 10.050057 10.099591 9.188364 8.133979 34 H 5.120952 6.012348 5.856929 4.738834 3.549828 35 H 6.800443 8.070156 8.399506 7.541864 6.166785 36 H 2.929411 4.249295 5.271601 5.283638 4.287648 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262540 9.057908 8.684980 7.412171 6.426452 42 H 11.924951 12.924543 12.757693 11.549911 10.427115 43 H 11.052800 12.215036 12.322641 11.275969 10.010500 44 H 7.097349 8.255512 8.567660 7.788480 6.551781 45 H 5.418693 6.521390 6.821660 6.100845 4.908227 46 H 6.437724 7.422987 7.300857 6.143258 4.914371 47 H 6.771945 7.925529 8.078747 7.113255 5.803330 48 H 7.827892 8.929400 8.929077 7.816136 6.534973 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826118 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380417 2.724132 2.395103 1.384801 32 H 5.649052 5.639007 6.474563 7.246131 7.254698 33 H 3.121866 3.604799 4.014622 4.035502 3.598839 34 H 3.194434 3.608133 4.993257 5.875259 5.633194 35 H 2.758626 4.036911 4.993993 5.048538 4.095291 36 H 7.295122 8.312037 9.598534 10.022273 9.203349 37 H 8.338222 9.149176 10.518458 11.160991 10.515024 38 H 10.059380 10.641808 12.027398 12.854200 12.386078 39 H 8.155158 8.195958 9.481305 10.612256 10.588799 40 H 5.896989 6.131476 7.471935 8.478044 8.316514 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729653 3.974621 4.910848 4.965860 4.034613 45 H 3.459109 4.487521 5.711467 6.131353 5.425714 46 H 3.320578 3.653275 4.737890 5.443970 5.226273 47 H 4.006240 4.726031 5.640861 5.962947 5.409408 48 H 2.663614 3.188225 3.928213 4.239056 3.853182 31 32 33 34 35 31 C 0.000000 32 H 6.506833 0.000000 33 H 3.109029 4.159219 0.000000 34 H 4.433169 4.951919 4.910472 0.000000 35 H 2.824018 7.117040 4.795807 3.492952 0.000000 36 H 7.843579 8.688709 8.556315 5.241783 5.201966 37 H 9.137484 8.315087 9.275446 5.649708 6.813020 38 H 11.038943 9.057749 10.896023 7.036251 8.940048 39 H 9.446146 7.324167 9.455341 5.024244 8.080824 40 H 7.124811 6.403498 7.536288 2.762068 5.623171 41 H 3.368414 5.283163 4.149007 3.165932 4.518265 42 H 3.389596 8.032601 4.802493 6.928984 6.056083 43 H 2.135099 8.047881 4.125994 6.554352 4.566535 44 H 2.794039 5.150828 2.702186 3.633595 2.572181 45 H 4.099028 4.582071 3.798098 2.546468 3.019066 46 H 4.247924 7.379924 6.214260 2.662294 3.061599 47 H 4.429260 8.570774 6.827289 3.900325 2.516915 48 H 3.068379 7.874477 5.718077 3.756738 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309162 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298192 4.957104 4.301408 0.000000 40 H 4.758642 4.297479 4.956860 2.475169 0.000000 41 H 8.213063 8.815032 10.103630 7.350904 5.444921 42 H 11.085365 12.244300 13.926232 11.589045 9.497611 43 H 9.711234 11.158570 13.134054 11.550444 9.235040 44 H 6.035373 7.109101 9.065086 8.302732 6.104952 45 H 4.819111 5.519182 7.341711 6.673080 4.592408 46 H 5.809576 6.874467 8.449179 6.369782 4.033497 47 H 5.372364 6.959678 8.856047 7.531722 5.145112 48 H 6.701121 8.108009 9.919675 8.081839 5.695795 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459629 5.965288 4.514081 0.000000 45 H 4.563392 7.190075 6.074723 1.773867 0.000000 46 H 3.492349 6.400411 6.061842 4.762902 4.395578 47 H 4.894368 6.878329 5.989836 4.918714 4.817703 48 H 3.550505 5.137151 4.551629 4.417713 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773967 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311360 0.0724233 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0205508267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000000 -0.000012 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2269 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2218. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1100 308. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000509 -0.000001115 -0.000000623 2 9 -0.000000090 -0.000000223 -0.000000214 3 9 0.000001152 0.000001378 0.000000464 4 8 0.000000595 0.000000214 -0.000000148 5 7 -0.000000895 0.000000282 0.000000568 6 7 -0.000000748 0.000000647 0.000000429 7 7 -0.000000311 0.000001040 0.000001177 8 7 -0.000000396 -0.000000323 -0.000000839 9 7 -0.000000381 0.000000022 -0.000000142 10 6 -0.000000763 0.000000434 0.000001209 11 6 -0.000001446 -0.000000156 0.000001245 12 6 -0.000000002 -0.000000512 -0.000000034 13 6 -0.000000345 0.000001162 0.000000079 14 6 0.000000322 -0.000000339 -0.000000616 15 6 0.000000821 -0.000000276 -0.000000448 16 6 0.000000891 -0.000000746 -0.000000210 17 6 -0.000000246 -0.000000737 -0.000000836 18 6 -0.000000143 -0.000000827 -0.000000356 19 6 0.000000084 -0.000000443 0.000000367 20 6 -0.000000237 -0.000000542 -0.000000150 21 6 -0.000000410 -0.000000800 -0.000000626 22 6 -0.000000260 -0.000000782 -0.000000408 23 6 -0.000000487 -0.000000184 0.000000059 24 6 -0.000000011 -0.000000018 -0.000000180 25 6 0.000000123 -0.000000168 -0.000000293 26 6 0.000000550 0.000000050 0.000000120 27 6 0.000000470 0.000000767 0.000000433 28 6 0.000000317 0.000001132 0.000000578 29 6 0.000000878 0.000000718 0.000000155 30 6 0.000000322 0.000000380 0.000000140 31 6 0.000000178 0.000000330 0.000000070 32 1 -0.000000937 0.000000895 0.000001259 33 1 -0.000000699 0.000000611 0.000000605 34 1 0.000000114 0.000000041 0.000000417 35 1 0.000000089 -0.000000483 -0.000000445 36 1 -0.000000234 -0.000001327 -0.000000851 37 1 -0.000000578 -0.000001089 -0.000000578 38 1 -0.000000599 -0.000000913 -0.000000396 39 1 0.000000316 0.000000235 0.000000098 40 1 0.000000274 0.000000088 -0.000000154 41 1 0.000000633 0.000000955 0.000000355 42 1 0.000000772 0.000001016 0.000000404 43 1 0.000000257 0.000000285 0.000000053 44 1 -0.000000531 -0.000000237 0.000000024 45 1 -0.000000637 -0.000000156 0.000000124 46 1 0.000000898 0.000000107 -0.000000541 47 1 0.000000875 -0.000000419 -0.000000857 48 1 0.000000964 0.000000024 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000652 RMS 0.000000134 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 48 DE= 5.28D-11 DEPred=-1.90D-11 R=-2.78D+00 Trust test=-2.78D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00260 0.00311 0.00371 0.00769 Eigenvalues --- 0.00926 0.00991 0.01369 0.01508 0.01634 Eigenvalues --- 0.01804 0.01883 0.02038 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02194 Eigenvalues --- 0.02205 0.02213 0.02219 0.02235 0.02242 Eigenvalues --- 0.02252 0.02260 0.02270 0.02279 0.02393 Eigenvalues --- 0.02438 0.02493 0.02772 0.03163 0.04499 Eigenvalues --- 0.04716 0.04922 0.05192 0.05417 0.05566 Eigenvalues --- 0.05620 0.05961 0.06477 0.06906 0.07191 Eigenvalues --- 0.07576 0.08332 0.08867 0.09616 0.12704 Eigenvalues --- 0.14853 0.15488 0.15871 0.15923 0.15926 Eigenvalues --- 0.15989 0.16001 0.16004 0.16008 0.16010 Eigenvalues --- 0.16013 0.16107 0.16129 0.16770 0.18696 Eigenvalues --- 0.19211 0.19613 0.21293 0.21921 0.21955 Eigenvalues --- 0.22209 0.22879 0.22984 0.23452 0.23689 Eigenvalues --- 0.23887 0.24391 0.24667 0.24904 0.24968 Eigenvalues --- 0.25053 0.25145 0.25263 0.25845 0.26768 Eigenvalues --- 0.28157 0.29265 0.30150 0.30506 0.31269 Eigenvalues --- 0.33187 0.33477 0.33903 0.34446 0.34520 Eigenvalues --- 0.34606 0.34718 0.34805 0.35161 0.35340 Eigenvalues --- 0.35422 0.35454 0.35469 0.35501 0.35514 Eigenvalues --- 0.35752 0.35929 0.35974 0.36156 0.36431 Eigenvalues --- 0.39089 0.39663 0.41182 0.41878 0.42477 Eigenvalues --- 0.43224 0.44535 0.45411 0.45552 0.46643 Eigenvalues --- 0.46984 0.47126 0.47436 0.47497 0.47820 Eigenvalues --- 0.48152 0.48586 0.49644 0.50500 0.52075 Eigenvalues --- 0.52756 0.53925 0.54574 0.56186 0.59434 Eigenvalues --- 0.63346 0.65308 1.26618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.26049984D-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= 2.27791964D-03 Quartic linear search produced a step of -0.86217. Iteration 1 RMS(Cart)= 0.00003072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 0.00000 -0.00000 2.49550 R11 2.56460 0.00000 -0.00000 0.00000 0.00000 2.56460 R12 2.49331 0.00000 0.00000 -0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 -0.00000 0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95615 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 -0.00000 0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 -0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 0.00000 2.70125 R33 2.64906 -0.00000 -0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 0.00000 2.64654 R40 2.61858 0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 -0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 -0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 -0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 -0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 -0.00000 -0.00000 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D119 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 -0.00000 0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D123 -0.00403 0.00000 -0.00000 0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.699211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972969 6.685675 2 9 0 -2.018485 10.802735 2.800192 3 9 0 2.366566 9.395202 -0.054853 4 8 0 1.083379 8.432582 4.455567 5 7 0 1.115336 11.190455 5.099048 6 7 0 2.097023 10.918160 5.982093 7 7 0 2.730052 12.575651 4.579124 8 7 0 -0.484680 7.382125 6.489050 9 7 0 3.758505 4.215857 11.982163 10 6 0 3.039216 11.773546 5.629284 11 6 0 1.511148 12.175293 4.271196 12 6 0 -0.112701 10.433350 5.106644 13 6 0 -0.057029 9.194298 4.172752 14 6 0 -1.349035 8.335058 4.371641 15 6 0 -1.352170 7.108869 3.451829 16 6 0 -1.469122 7.889815 5.802133 17 6 0 -2.181894 7.279903 8.045555 18 6 0 -0.861540 7.036549 7.767932 19 6 0 2.977796 4.698282 11.269394 20 6 0 0.125555 6.445498 8.681326 21 6 0 -0.111908 6.374167 10.061046 22 6 0 0.817372 5.800559 10.912229 23 6 0 2.015279 5.290108 10.393833 24 6 0 2.267865 5.364729 9.018333 25 6 0 1.329330 5.937654 8.175094 26 6 0 0.056487 9.651385 2.723855 27 6 0 1.173928 9.306742 1.963449 28 6 0 1.281475 9.742294 0.651782 29 6 0 0.308405 10.522346 0.047120 30 6 0 -0.810996 10.873871 0.793772 31 6 0 -0.916154 10.437341 2.103755 32 1 0 3.982972 11.823872 6.155255 33 1 0 0.886138 12.564630 3.479437 34 1 0 0.931541 8.013626 5.323169 35 1 0 -2.212456 8.963231 4.133948 36 1 0 -2.731948 7.071857 8.951962 37 1 0 -1.024031 6.787078 10.479757 38 1 0 0.627624 5.751980 11.979094 39 1 0 3.196209 4.971178 8.618316 40 1 0 1.519957 5.990367 7.109045 41 1 0 1.954610 8.701574 2.407148 42 1 0 0.428268 10.844582 -0.981053 43 1 0 -1.604696 11.481727 0.373491 44 1 0 -0.937377 11.088958 4.820667 45 1 0 -0.265803 10.108335 6.137469 46 1 0 -0.463405 6.500622 3.634185 47 1 0 -2.239515 6.496787 3.633182 48 1 0 -1.354676 7.415216 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898402 0.000000 3 F 8.709113 5.418589 0.000000 4 O 4.641969 4.240219 4.787180 0.000000 5 N 5.430691 3.905880 5.599215 2.832128 0.000000 6 N 5.895811 5.203386 6.231916 3.088018 1.348193 7 N 7.617027 5.371818 5.632150 4.460024 2.190068 8 N 2.554162 5.259353 7.416518 2.774405 4.358386 9 N 9.345095 12.691303 13.177741 9.032536 10.149316 10 C 7.181379 5.875932 6.198257 4.045361 2.079052 11 C 6.595169 4.062768 5.212997 3.771587 1.346074 12 C 4.082159 3.014660 5.819413 2.420244 1.442685 13 C 4.030379 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001174 5.875665 2.435815 3.841294 15 C 3.714195 3.809626 5.599387 2.948153 5.045915 16 C 1.736538 4.218833 7.161213 2.936511 4.250644 17 C 1.714008 6.320670 9.527832 4.987855 5.903054 18 C 2.541483 6.340435 8.785208 4.086977 5.318450 19 C 8.186118 11.573873 12.274902 7.997628 9.148236 20 C 3.980877 7.626936 9.489136 4.766862 6.027188 21 C 4.697981 8.715920 10.844395 6.089925 7.023117 22 C 6.071660 9.943289 11.644670 6.977592 7.933021 23 C 6.761598 10.213896 11.231662 6.782815 7.978642 24 C 6.292322 9.306449 9.928603 5.624372 7.115350 25 C 4.977393 7.985390 8.986797 4.485537 6.090958 26 C 5.255758 2.374225 3.622611 2.353468 3.021827 27 C 6.417350 3.623484 2.346008 2.642538 3.658386 28 C 7.585745 4.077983 1.340607 4.027824 4.680059 29 C 7.827119 3.615583 2.348804 4.939849 5.159408 30 C 6.910542 2.342822 3.606040 4.791377 4.727196 31 C 5.590319 1.354131 4.064713 3.680789 3.696744 32 H 7.958660 6.951018 6.861242 4.774665 3.120917 33 H 6.794831 3.464460 4.972741 4.250359 2.136359 34 H 4.125041 4.779874 5.735082 0.975353 3.190023 35 H 2.837852 2.280417 6.220940 3.353738 4.118998 36 H 2.449670 7.229990 10.607332 6.051931 6.827107 37 H 4.422243 8.722967 11.369980 6.590882 7.274520 38 H 6.770291 10.805751 12.693024 7.999800 8.783502 39 H 7.118046 9.749393 9.771600 5.811527 7.442760 40 H 4.918927 7.365166 7.976909 3.632624 5.589697 41 H 6.558008 4.511634 2.590806 2.242191 3.761015 42 H 8.860996 4.504017 2.591438 5.983624 6.128566 43 H 7.348245 2.553650 4.506439 5.760762 5.460247 44 H 4.157622 2.309336 6.128257 3.357542 2.073989 45 H 3.482609 3.832950 6.766297 2.730794 2.038835 46 H 4.209659 4.649946 5.476891 2.607620 5.160696 47 H 3.466768 4.391345 6.574070 3.932588 5.952672 48 H 4.608272 3.474735 4.879389 3.345544 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407464 6.399611 0.000000 9 N 9.147798 11.213780 7.629165 0.000000 10 C 1.320563 1.357126 5.695754 9.899248 0.000000 11 C 2.202454 1.319406 5.645942 11.307619 2.083457 12 C 2.425765 3.598468 3.370369 10.045706 3.464658 13 C 3.299297 4.400739 2.971883 10.016490 4.284943 14 C 4.597966 5.887668 2.477622 10.048623 5.715034 15 C 5.727990 6.915275 3.170476 10.356404 6.766446 16 C 4.681949 6.409826 1.303353 8.889253 5.953012 17 C 5.983638 8.011760 2.305145 7.757165 7.300081 18 C 5.197039 7.331417 1.377311 6.860092 6.498373 19 C 8.210857 10.337989 6.484092 1.162016 9.048423 20 C 5.583659 7.822419 2.460840 5.391210 6.796504 21 C 6.493466 8.751378 3.730161 4.830019 7.663119 22 C 7.220359 9.469342 4.874547 3.508034 8.277842 23 C 7.151579 9.348843 5.086616 2.591456 8.110754 24 C 6.331551 8.480424 4.247784 3.510869 7.290650 25 C 5.495821 7.678283 2.867033 4.833140 6.592609 26 C 4.047792 4.375077 4.429345 11.356327 4.673516 27 C 4.426993 4.466434 5.190009 11.531338 4.796119 28 C 5.519058 5.054730 6.539373 12.847362 5.656073 29 C 6.211259 5.533488 7.210300 13.932704 6.339037 30 C 5.947875 5.455636 6.688420 13.798173 6.246257 31 C 4.934768 4.898432 5.362026 12.575462 5.464408 32 H 2.099310 2.149225 6.308759 9.585673 1.081598 33 H 3.231160 2.146963 6.147785 12.257604 3.143788 34 H 3.198256 4.959870 1.940040 8.170494 4.321226 35 H 5.080256 6.138090 3.321387 10.944607 6.141169 36 H 6.850776 8.902073 3.348495 7.711344 8.151834 37 H 6.858265 9.078446 4.070715 5.633920 8.056173 38 H 8.050625 10.283105 5.833968 3.487420 9.077176 39 H 6.597308 8.623247 4.888291 3.493157 7.431768 40 H 5.087845 7.157569 2.517926 5.648651 6.159789 41 H 4.208773 4.508576 4.934876 10.726444 4.582089 42 H 7.160696 6.261819 8.283992 14.935710 7.167746 43 H 6.743645 6.137919 7.447230 14.707755 7.019575 44 H 3.253563 3.964673 4.090116 10.980795 4.115315 45 H 2.502580 4.182252 2.757487 9.223708 3.735550 46 H 5.619885 6.927991 2.987934 9.629818 6.637206 47 H 6.623556 7.908476 3.466879 10.530165 7.726164 48 H 6.082401 6.931892 4.177890 11.320033 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543931 1.564330 0.000000 15 C 5.876956 3.914955 2.558541 1.532841 0.000000 16 C 5.439771 2.965325 2.520032 1.502987 2.479411 17 C 7.200639 4.781526 4.814412 3.912116 4.671189 18 C 6.653082 4.379665 4.269477 3.668593 4.344501 19 C 10.345604 8.967812 8.932337 8.917769 9.256017 20 C 7.362043 5.360791 5.283604 4.931353 5.474611 21 C 8.355223 6.404926 6.529024 6.143689 6.764598 22 C 9.231570 7.485493 7.596222 7.341410 7.878843 23 C 9.227492 7.676952 7.631448 7.540366 7.927106 24 C 8.336169 6.830763 6.599272 6.595193 6.865322 25 C 7.360817 5.630819 5.342889 5.233302 5.556206 26 C 3.298547 2.513519 1.523521 2.534445 2.996440 27 C 3.697025 3.578314 2.531584 3.620622 3.664300 28 C 4.367195 4.718801 3.806458 4.768359 4.659536 29 C 4.692722 5.077798 4.349494 5.121798 5.099155 30 C 4.379330 4.391189 3.847979 4.419978 4.640407 31 C 3.689184 3.108520 2.562030 3.122544 3.617477 32 H 3.127792 4.450581 5.212158 6.616903 7.616003 33 H 1.081251 2.861439 3.567827 4.866344 5.897128 34 H 4.331520 2.644312 1.922164 2.491938 3.088015 35 H 4.919493 2.741598 2.168124 1.093890 2.155003 36 H 8.121484 5.739910 5.873738 4.948482 5.670681 37 H 8.602687 6.557146 6.819685 6.309592 7.042939 38 H 10.072302 8.348286 8.559046 8.273622 8.858610 39 H 8.581151 7.288076 6.941278 7.071718 7.207639 40 H 6.804908 5.139580 4.623188 4.606742 4.782822 41 H 3.967122 3.815770 2.721549 3.861041 3.816132 42 H 5.525355 6.125506 5.433292 6.173156 6.064319 43 H 5.038018 5.072266 4.697019 5.094319 5.353674 44 H 2.734469 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726913 4.170090 46 H 6.042064 4.213963 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861901 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719912 3.027773 2.501814 3.716849 1.401822 22 C 5.975461 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204801 4.268665 1.429442 2.799761 24 C 5.539411 4.941108 3.761870 2.452637 2.423041 25 C 4.156106 3.761265 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755246 10.300170 6.765644 27 C 4.871230 7.236133 6.556594 10.540040 7.376698 28 C 6.125649 8.527964 7.909055 11.876583 8.756631 29 C 6.573431 8.982760 8.551637 12.922260 9.550060 30 C 5.866975 8.208795 7.960308 12.737013 9.094016 31 C 4.524782 6.846641 6.606910 11.493849 7.764303 32 H 6.732520 7.888375 6.999177 8.828297 7.084321 33 H 5.726784 7.628276 7.211466 11.266671 8.067336 34 H 2.451106 4.200383 3.185386 7.108885 3.792869 35 H 2.118398 4.258544 4.329309 9.800158 5.699467 36 H 3.490732 1.080471 2.213956 6.603448 2.937838 37 H 4.826417 2.740230 2.728119 4.582708 2.161615 38 H 6.864513 5.069583 4.647754 2.671565 3.407098 39 H 6.181800 5.880669 4.631872 2.674021 3.406832 40 H 3.774985 4.030342 2.683311 4.593831 2.150248 41 H 4.889459 7.136067 6.280208 9.778173 6.913800 42 H 7.638216 10.049853 9.628575 13.940967 10.620977 43 H 6.510788 8.766359 8.659656 13.628465 9.868004 44 H 3.388295 5.143698 5.011401 9.887133 6.131577 45 H 2.546028 3.913084 3.528339 8.131805 4.476689 46 H 2.764294 4.797985 4.187313 8.566604 5.081687 47 H 2.690424 4.481699 4.391619 9.421607 5.574939 48 H 3.434131 5.704592 5.400958 10.235580 6.523060 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037592 9.080599 9.038039 7.930073 6.717733 27 C 8.707723 9.617750 9.376171 8.155216 7.068199 28 C 10.090592 11.001338 10.736292 9.493957 8.430765 29 C 10.847247 11.857695 11.719394 10.532007 9.387527 30 C 10.325620 11.435614 11.459817 10.366940 9.134066 31 C 8.970768 10.104161 10.188851 9.147719 7.883561 32 H 7.856369 8.302417 8.032896 7.270443 6.765288 33 H 9.090407 10.050064 10.099628 9.188423 8.134029 34 H 5.120946 6.012345 5.856933 4.738845 3.549841 35 H 6.800445 8.070158 8.399508 7.541864 6.166785 36 H 2.929411 4.249296 5.271601 5.283637 4.287648 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262535 9.057903 8.684982 7.412182 6.426464 42 H 11.924947 12.924540 12.757696 11.549919 10.427123 43 H 11.052797 12.215035 12.322646 11.275978 10.010508 44 H 7.097340 8.255510 8.567673 7.788503 6.551800 45 H 5.418685 6.521391 6.821677 6.100873 4.908253 46 H 6.437708 7.422965 7.300825 6.143219 4.914335 47 H 6.771942 7.925517 8.078722 7.113219 5.803297 48 H 7.827883 8.929385 8.929053 7.816105 6.534946 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649025 5.638963 6.474509 7.246084 7.254663 33 H 3.121894 3.604841 4.014662 4.035530 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758627 4.036913 4.993994 5.048539 4.095291 36 H 7.295112 8.312033 9.598531 10.022267 9.203338 37 H 8.338212 9.149165 10.518448 11.160982 10.515016 38 H 10.059374 10.641801 12.027390 12.854194 12.386074 39 H 8.155174 8.195974 9.481319 10.612271 10.588813 40 H 5.897006 6.131495 7.471952 8.478058 8.316527 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974619 4.910846 4.965861 4.034615 45 H 3.459109 4.487518 5.711464 6.131352 5.425715 46 H 3.320588 3.653291 4.737908 5.443987 5.226287 47 H 4.006244 4.726040 5.640872 5.962957 5.409416 48 H 2.663618 3.188230 3.928223 4.239069 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506808 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433170 4.951925 4.910503 0.000000 35 H 2.824018 7.117041 4.795805 3.492953 0.000000 36 H 7.843566 8.688692 8.556263 5.241776 5.201964 37 H 9.137475 8.315088 9.275415 5.649697 6.813023 38 H 11.038939 9.057777 10.896017 7.036245 8.940051 39 H 9.446162 7.324280 9.455423 5.024262 8.080824 40 H 7.124825 6.403588 7.536359 2.762094 5.623169 41 H 3.368415 5.283115 4.149053 3.165932 4.518268 42 H 3.389596 8.032548 4.802519 6.928984 6.056083 43 H 2.135099 8.047850 4.125995 6.554353 4.566534 44 H 2.794041 5.150831 2.702168 3.633597 2.572183 45 H 4.099030 4.582082 3.798090 2.546472 3.019076 46 H 4.247935 7.379909 6.214291 2.662278 3.061599 47 H 4.429266 8.570766 6.827303 3.900315 2.516912 48 H 3.068390 7.874455 5.718102 3.756723 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309163 0.000000 38 H 4.710873 2.459148 0.000000 39 H 6.298192 4.957104 4.301407 0.000000 40 H 4.758640 4.297478 4.956860 2.475170 0.000000 41 H 8.213063 8.815022 10.103621 7.350921 5.444943 42 H 11.085361 12.244292 13.926226 11.589058 9.497625 43 H 9.711221 11.158562 13.134050 11.550458 9.235051 44 H 6.035328 7.109077 9.065078 8.302765 6.104981 45 H 4.819070 5.519159 7.341704 6.673119 4.592446 46 H 5.809591 6.874460 8.449160 6.369736 4.033452 47 H 5.372394 6.959688 8.856042 7.531676 5.145067 48 H 6.701137 8.108009 9.919663 8.081801 5.695760 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459626 5.965288 4.514084 0.000000 45 H 4.563388 7.190074 6.074725 1.773867 0.000000 46 H 3.492364 6.400430 6.061855 4.762900 4.395574 47 H 4.894377 6.878340 5.989842 4.918711 4.817704 48 H 3.550508 5.137164 4.551643 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0207115294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= -0.000008 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000015 0.000013 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2430 604. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1331 706. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 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 -0.000000162 -0.000001091 -0.000000800 2 9 -0.000000072 -0.000000213 -0.000000147 3 9 0.000000941 0.000001412 0.000000596 4 8 0.000000294 0.000000349 0.000000114 5 7 -0.000000729 0.000000038 0.000000750 6 7 -0.000000797 0.000000566 0.000000605 7 7 -0.000000624 0.000000751 0.000001263 8 7 -0.000000005 -0.000000348 -0.000000376 9 7 -0.000000259 -0.000000077 0.000000027 10 6 -0.000000890 0.000000687 0.000001049 11 6 -0.000000773 0.000000425 0.000000830 12 6 -0.000000352 -0.000000011 0.000000177 13 6 0.000000086 0.000000144 0.000000026 14 6 0.000000279 -0.000000292 -0.000000389 15 6 0.000000749 -0.000000175 -0.000000581 16 6 0.000000191 -0.000000604 -0.000000407 17 6 -0.000000233 -0.000001056 -0.000000683 18 6 -0.000000005 -0.000000657 -0.000000557 19 6 -0.000000202 -0.000000218 0.000000056 20 6 -0.000000110 -0.000000562 -0.000000414 21 6 -0.000000457 -0.000000808 -0.000000472 22 6 -0.000000461 -0.000000711 -0.000000281 23 6 -0.000000139 -0.000000340 -0.000000160 24 6 0.000000039 -0.000000016 -0.000000112 25 6 0.000000039 -0.000000118 -0.000000178 26 6 0.000000290 0.000000354 0.000000109 27 6 0.000000519 0.000000735 0.000000300 28 6 0.000000707 0.000000989 0.000000315 29 6 0.000000642 0.000000822 0.000000332 30 6 0.000000377 0.000000387 0.000000117 31 6 0.000000236 0.000000190 -0.000000011 32 1 -0.000001053 0.000000854 0.000001252 33 1 -0.000000712 0.000000495 0.000000630 34 1 0.000000144 0.000000187 0.000000096 35 1 0.000000207 -0.000000416 -0.000000455 36 1 -0.000000377 -0.000001327 -0.000000850 37 1 -0.000000621 -0.000001127 -0.000000546 38 1 -0.000000663 -0.000000930 -0.000000339 39 1 0.000000271 0.000000282 0.000000074 40 1 0.000000322 0.000000063 -0.000000103 41 1 0.000000615 0.000000902 0.000000396 42 1 0.000000774 0.000001015 0.000000383 43 1 0.000000307 0.000000271 0.000000038 44 1 -0.000000558 -0.000000221 0.000000136 45 1 -0.000000558 -0.000000301 0.000000081 46 1 0.000000919 0.000000087 -0.000000488 47 1 0.000000926 -0.000000406 -0.000000860 48 1 0.000000937 0.000000019 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001412 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000041 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 49 DE= -1.13D-10 DEPred=-4.70D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00225 0.00261 0.00302 0.00345 0.00769 Eigenvalues --- 0.00921 0.00995 0.01339 0.01522 0.01639 Eigenvalues --- 0.01804 0.01886 0.02039 0.02074 0.02079 Eigenvalues --- 0.02139 0.02150 0.02181 0.02185 0.02193 Eigenvalues --- 0.02206 0.02212 0.02219 0.02235 0.02243 Eigenvalues --- 0.02250 0.02261 0.02268 0.02275 0.02393 Eigenvalues --- 0.02424 0.02491 0.02775 0.03146 0.04457 Eigenvalues --- 0.04711 0.04849 0.05190 0.05442 0.05565 Eigenvalues --- 0.05621 0.05996 0.06501 0.06918 0.07315 Eigenvalues --- 0.07676 0.08339 0.08861 0.09619 0.12712 Eigenvalues --- 0.14897 0.15568 0.15815 0.15928 0.15945 Eigenvalues --- 0.15986 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16015 0.16107 0.16125 0.16735 0.18740 Eigenvalues --- 0.19196 0.19791 0.21099 0.21692 0.21980 Eigenvalues --- 0.22232 0.22914 0.23006 0.23461 0.23694 Eigenvalues --- 0.23887 0.24386 0.24666 0.24919 0.24960 Eigenvalues --- 0.25054 0.25120 0.25275 0.25833 0.26783 Eigenvalues --- 0.28083 0.29263 0.30250 0.30477 0.31333 Eigenvalues --- 0.33254 0.33419 0.33940 0.34452 0.34518 Eigenvalues --- 0.34618 0.34712 0.34804 0.35243 0.35342 Eigenvalues --- 0.35421 0.35455 0.35472 0.35506 0.35513 Eigenvalues --- 0.35779 0.35932 0.35974 0.36158 0.36431 Eigenvalues --- 0.39069 0.39655 0.41062 0.41881 0.42354 Eigenvalues --- 0.43136 0.44516 0.45421 0.45572 0.46623 Eigenvalues --- 0.46959 0.47055 0.47433 0.47613 0.47947 Eigenvalues --- 0.48154 0.48718 0.49637 0.50842 0.52249 Eigenvalues --- 0.52987 0.53923 0.54558 0.56214 0.59432 Eigenvalues --- 0.63330 0.65325 1.26546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.99895725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25290417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90431 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 -0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10432 0.00000 0.00000 0.00000 0.00000 -3.10432 D13 0.04525 0.00000 0.00000 0.00000 0.00000 0.04525 D14 -1.58356 0.00000 0.00000 -0.00001 -0.00001 -1.58357 D15 2.55361 -0.00000 0.00000 -0.00001 -0.00001 2.55360 D16 0.51161 -0.00000 0.00000 -0.00001 -0.00001 0.51160 D17 1.51155 -0.00000 0.00000 -0.00001 -0.00001 1.51154 D18 -0.63447 -0.00000 0.00000 -0.00001 -0.00001 -0.63448 D19 -2.67647 -0.00000 0.00000 -0.00001 -0.00001 -2.67648 D20 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D22 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 0.00000 0.00000 -3.12467 D28 0.01294 0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D30 0.90108 -0.00000 0.00000 -0.00001 -0.00001 0.90107 D31 3.01985 -0.00000 0.00000 -0.00001 -0.00001 3.01984 D32 -1.15019 -0.00000 0.00000 -0.00001 -0.00001 -1.15020 D33 3.03379 -0.00000 0.00000 -0.00001 -0.00001 3.03378 D34 -1.13063 -0.00000 0.00000 -0.00001 -0.00001 -1.13064 D35 0.98251 0.00000 0.00000 -0.00001 -0.00001 0.98250 D36 -1.16052 -0.00000 0.00000 -0.00001 -0.00001 -1.16053 D37 0.95825 -0.00000 0.00000 -0.00001 -0.00001 0.95824 D38 3.07139 0.00000 0.00000 -0.00001 -0.00001 3.07138 D39 -1.04338 -0.00000 0.00000 -0.00001 -0.00001 -1.04338 D40 1.08499 -0.00000 0.00000 -0.00000 -0.00000 1.08498 D41 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D42 3.12512 0.00000 0.00000 -0.00000 -0.00000 3.12512 D43 -1.02970 -0.00000 0.00000 -0.00000 -0.00000 -1.02970 D44 1.03431 -0.00000 0.00000 -0.00000 -0.00000 1.03430 D45 1.01971 -0.00000 0.00000 -0.00000 -0.00000 1.01971 D46 -3.13511 -0.00000 0.00000 -0.00000 -0.00000 -3.13511 D47 -1.07110 -0.00000 0.00000 -0.00000 -0.00000 -1.07110 D48 -0.01879 -0.00000 0.00000 -0.00000 -0.00000 -0.01880 D49 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D50 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 D51 -1.05967 -0.00000 0.00000 -0.00000 -0.00000 -1.05967 D52 -2.11628 -0.00000 0.00000 -0.00000 -0.00000 -2.11628 D53 1.04382 -0.00000 0.00000 -0.00000 -0.00000 1.04382 D54 1.00295 -0.00000 0.00000 -0.00000 -0.00000 1.00294 D55 3.09920 -0.00000 0.00000 -0.00000 -0.00000 3.09919 D56 -1.09085 -0.00000 0.00000 -0.00000 -0.00000 -1.09085 D57 -1.13508 0.00000 0.00000 -0.00000 -0.00000 -1.13508 D58 0.96117 0.00000 0.00000 -0.00000 -0.00000 0.96117 D59 3.05432 0.00000 0.00000 -0.00000 -0.00000 3.05431 D60 3.08216 -0.00000 0.00000 -0.00000 -0.00000 3.08216 D61 -1.10477 -0.00000 0.00000 -0.00000 -0.00000 -1.10478 D62 0.98837 -0.00000 0.00000 -0.00000 -0.00000 0.98836 D63 2.35943 0.00000 0.00000 0.00001 0.00001 2.35944 D64 -0.80839 0.00000 0.00000 0.00001 0.00001 -0.80837 D65 -1.77615 0.00000 0.00000 0.00002 0.00002 -1.77613 D66 1.33922 0.00000 0.00000 0.00001 0.00001 1.33924 D67 0.29864 0.00000 0.00000 0.00002 0.00002 0.29866 D68 -2.86917 0.00000 0.00000 0.00001 0.00001 -2.86915 D69 -0.01265 -0.00000 0.00000 -0.00000 -0.00000 -0.01265 D70 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D71 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D72 -0.02254 0.00000 0.00000 0.00000 0.00000 -0.02254 D73 2.87327 0.00000 0.00000 0.00001 0.00001 2.87328 D74 -0.27078 0.00000 0.00000 0.00001 0.00001 -0.27077 D75 -0.28571 0.00000 0.00000 0.00001 0.00001 -0.28569 D76 2.85343 0.00000 0.00000 0.00001 0.00001 2.85344 D77 3.12776 0.00000 0.00000 0.00000 0.00000 3.12776 D78 -0.03377 0.00000 0.00000 0.00000 0.00000 -0.03376 D79 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01140 D80 3.11026 -0.00000 0.00000 0.00000 0.00000 3.11026 D81 -3.13085 -0.00000 0.00000 -0.00000 -0.00000 -3.13085 D82 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D83 0.00834 -0.00000 0.00000 -0.00000 -0.00000 0.00834 D84 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D85 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D87 -3.11563 0.00000 0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 0.00000 0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D92 -3.12994 0.00000 0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12462 0.00000 0.00000 0.00000 0.00000 -3.12462 D102 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12400 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 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 0.000022 0.000004 NO Predicted change in Energy=-6.689931D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961782 7.972951 6.685670 2 9 0 -2.018489 10.802737 2.800191 3 9 0 2.366563 9.395204 -0.054853 4 8 0 1.083371 8.432577 4.455564 5 7 0 1.115343 11.190440 5.099055 6 7 0 2.097016 10.918141 5.982114 7 7 0 2.730084 12.575611 4.579137 8 7 0 -0.484684 7.382130 6.489049 9 7 0 3.758525 4.215896 11.982162 10 6 0 3.039224 11.773512 5.629309 11 6 0 1.511179 12.175266 4.271197 12 6 0 -0.112702 10.433349 5.106642 13 6 0 -0.057035 9.194296 4.172750 14 6 0 -1.349044 8.335061 4.371640 15 6 0 -1.352189 7.108876 3.451824 16 6 0 -1.469129 7.889813 5.802131 17 6 0 -2.181901 7.279887 8.045549 18 6 0 -0.861544 7.036546 7.767929 19 6 0 2.977811 4.698313 11.269393 20 6 0 0.125555 6.445502 8.681323 21 6 0 -0.111916 6.374152 10.061041 22 6 0 0.817369 5.800553 10.912225 23 6 0 2.015289 5.290130 10.393831 24 6 0 2.267883 5.364769 9.018334 25 6 0 1.329343 5.937685 8.175095 26 6 0 0.056482 9.651384 2.723853 27 6 0 1.173923 9.306741 1.963448 28 6 0 1.281472 9.742295 0.651781 29 6 0 0.308403 10.522349 0.047120 30 6 0 -0.810998 10.873874 0.793771 31 6 0 -0.916158 10.437342 2.103754 32 1 0 3.982974 11.823831 6.155291 33 1 0 0.886183 12.564603 3.479427 34 1 0 0.931533 8.013625 5.323168 35 1 0 -2.212463 8.963240 4.133953 36 1 0 -2.731955 7.071834 8.951955 37 1 0 -1.024050 6.787041 10.479750 38 1 0 0.627614 5.751958 11.979087 39 1 0 3.196237 4.971241 8.618319 40 1 0 1.519976 5.990413 7.109047 41 1 0 1.954603 8.701572 2.407146 42 1 0 0.428267 10.844588 -0.981053 43 1 0 -1.604697 11.481733 0.373491 44 1 0 -0.937370 11.088965 4.820660 45 1 0 -0.265813 10.108334 6.137466 46 1 0 -0.463424 6.500626 3.634173 47 1 0 -2.239534 6.496795 3.633180 48 1 0 -1.354700 7.415226 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898412 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641971 4.240218 4.787180 0.000000 5 N 5.430703 3.905892 5.599213 2.832121 0.000000 6 N 5.895810 5.203397 6.231931 3.088019 1.348193 7 N 7.617040 5.371841 5.632139 4.460006 2.190068 8 N 2.554161 5.259352 7.416517 2.774400 4.358371 9 N 9.345096 12.691295 13.177728 9.032526 10.149278 10 C 7.181382 5.875949 6.198267 4.045354 2.079053 11 C 6.595188 4.062789 5.212978 3.771568 1.346074 12 C 4.082174 3.014662 5.819410 2.420244 1.442685 13 C 4.030385 2.884146 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875669 2.435815 3.841293 15 C 3.714186 3.809618 5.599392 2.948157 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320677 9.527833 4.987855 5.903057 18 C 2.541483 6.340436 8.785207 4.086974 5.318440 19 C 8.186118 11.573866 12.274891 7.997618 9.148200 20 C 3.980877 7.626935 9.489132 4.766857 6.027169 21 C 4.697981 8.715924 10.844396 6.089927 7.023113 22 C 6.071660 9.943291 11.644669 6.977592 7.933009 23 C 6.761599 10.213891 11.231653 6.782807 7.978610 24 C 6.292323 9.306437 9.928588 5.624356 7.115303 25 C 4.977393 7.985380 8.986785 4.485521 6.090916 26 C 5.255763 2.374225 3.622611 2.353468 3.021831 27 C 6.417354 3.623484 2.346008 2.642538 3.658386 28 C 7.585749 4.077983 1.340607 4.027824 4.680061 29 C 7.827125 3.615584 2.348804 4.939848 5.159413 30 C 6.910550 2.342822 3.606040 4.791377 4.727206 31 C 5.590327 1.354131 4.064713 3.680789 3.696753 32 H 7.958657 6.951035 6.861261 4.774659 3.120917 33 H 6.794858 3.464485 4.972700 4.250337 2.136359 34 H 4.125041 4.779873 5.735083 0.975353 3.190011 35 H 2.837854 2.280415 6.220946 3.353738 4.118997 36 H 2.449669 7.229998 10.607334 6.051931 6.827112 37 H 4.422243 8.722978 11.369988 6.590890 7.274532 38 H 6.770291 10.805756 12.693026 7.999803 8.783497 39 H 7.118047 9.749376 9.771578 5.811505 7.442700 40 H 4.918929 7.365150 7.976890 3.632597 5.589640 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.861003 4.504017 2.591438 5.983624 6.128572 43 H 7.348254 2.553651 4.506439 5.760762 5.460259 44 H 4.157649 2.309338 6.128249 3.357542 2.073990 45 H 3.482620 3.832946 6.766297 2.730797 2.038834 46 H 4.209652 4.649937 5.476890 2.607623 5.160693 47 H 3.466752 4.391340 6.574077 3.932590 5.952671 48 H 4.608263 3.474723 4.879400 3.345552 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407441 6.399589 0.000000 9 N 9.147747 11.213711 7.629165 0.000000 10 C 1.320563 1.357126 5.695728 9.899177 0.000000 11 C 2.202454 1.319406 5.645927 11.307569 2.083457 12 C 2.425764 3.598469 3.370365 10.045691 3.464658 13 C 3.299300 4.400735 2.971880 10.016481 4.284944 14 C 4.597963 5.887665 2.477623 10.048623 5.715031 15 C 5.727992 6.915271 3.170484 10.356418 6.766445 16 C 4.681940 6.409821 1.303353 8.889253 5.953002 17 C 5.983627 8.011760 2.305145 7.757166 7.300071 18 C 5.197018 7.331399 1.377311 6.860092 6.498349 19 C 8.210808 10.337926 6.484091 1.162016 9.048357 20 C 5.583627 7.822387 2.460840 5.391211 6.796466 21 C 6.493448 8.751362 3.730162 4.830020 7.663095 22 C 7.220333 9.469313 4.874548 3.508034 8.277807 23 C 7.151534 9.348788 5.086615 2.591456 8.110695 24 C 6.331490 8.480350 4.247782 3.510869 7.290573 25 C 5.495764 7.678218 2.867031 4.833140 6.592541 26 C 4.047805 4.375080 4.429342 11.356317 4.673527 27 C 4.427008 4.466428 5.190007 11.531327 4.796128 28 C 5.519074 5.054728 6.539371 12.847350 5.656087 29 C 6.211276 5.533498 7.210299 13.932693 6.339056 30 C 5.947892 5.455654 6.688419 13.798163 6.246278 31 C 4.934782 4.898448 5.362024 12.575452 5.464425 32 H 2.099310 2.149225 6.308730 9.585587 1.081598 33 H 3.231160 2.146964 6.147774 12.257559 3.143788 34 H 3.198246 4.959847 1.940035 8.170486 4.321208 35 H 5.080251 6.138092 3.321386 10.944604 6.141167 36 H 6.850766 8.902076 3.348495 7.711347 8.151826 37 H 6.858263 9.078453 4.070718 5.633920 8.056170 38 H 8.050608 10.283087 5.833969 3.487420 9.077151 39 H 6.597234 8.623151 4.888289 3.493157 7.431671 40 H 5.087775 7.157488 2.517923 5.648651 6.159706 41 H 4.208784 4.508557 4.934874 10.726432 4.582090 42 H 7.160714 6.261829 8.283991 14.935699 7.167766 43 H 6.743662 6.137944 7.447229 14.707745 7.019598 44 H 3.253561 3.964678 4.090119 10.980784 4.115315 45 H 2.502575 4.182253 2.757482 9.223698 3.735547 46 H 5.619887 6.927979 2.987946 9.629837 6.637202 47 H 6.623554 7.908472 3.466886 10.530181 7.726161 48 H 6.082409 6.931893 4.177897 11.320048 6.979333 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789378 2.543931 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965329 2.520033 1.502987 2.479411 17 C 7.200647 4.781536 4.814415 3.912116 4.671186 18 C 6.653073 4.379667 4.269477 3.668593 4.344505 19 C 10.345558 8.967798 8.932329 8.917769 9.256030 20 C 7.362021 5.360787 5.283601 4.931354 5.474619 21 C 8.355217 6.404932 6.529028 6.143691 6.764603 22 C 9.231554 7.485495 7.596223 7.341412 7.878850 23 C 9.227452 7.676941 7.631441 7.540367 7.927118 24 C 8.336112 6.830741 6.599258 6.595192 6.865337 25 C 7.360767 5.630798 5.342876 5.233301 5.556220 26 C 3.298545 2.513518 1.523521 2.534445 2.996439 27 C 3.697010 3.578312 2.531584 3.620624 3.664303 28 C 4.367183 4.718799 3.806458 4.768362 4.659539 29 C 4.692722 5.077796 4.349494 5.121800 5.099155 30 C 4.379340 4.391188 3.847979 4.419978 4.640403 31 C 3.689195 3.108520 2.562030 3.122544 3.617472 32 H 3.127793 4.450581 5.212159 6.616899 7.616003 33 H 1.081251 2.861441 3.567818 4.866344 5.897120 34 H 4.331499 2.644310 1.922164 2.491939 3.088023 35 H 4.919497 2.741595 2.168124 1.093890 2.155003 36 H 8.121496 5.739922 5.873742 4.948482 5.670676 37 H 8.602702 6.557165 6.819696 6.309596 7.042940 38 H 10.072296 8.348293 8.559050 8.273624 8.858616 39 H 8.581076 7.288044 6.941259 7.071716 7.207658 40 H 6.804842 5.139547 4.623167 4.606740 4.782842 41 H 3.967098 3.815767 2.721548 3.861043 3.816138 42 H 5.525354 6.125503 5.433292 6.173158 6.064319 43 H 5.038034 5.072265 4.697019 5.094320 5.353669 44 H 2.734475 1.091648 2.187361 2.820475 4.229291 45 H 3.303462 1.091639 2.176962 2.726908 4.170089 46 H 6.042053 4.213963 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241379 5.755245 10.300161 6.765641 27 C 4.871231 7.236135 6.556593 10.540030 7.376694 28 C 6.125651 8.527967 7.909055 11.876573 8.756628 29 C 6.573433 8.982764 8.551637 12.922250 9.550057 30 C 5.866977 8.208800 7.960309 12.737004 9.094014 31 C 4.524784 6.846646 6.606911 11.493841 7.764301 32 H 6.732507 7.888358 6.999146 8.828216 7.084274 33 H 5.726788 7.628292 7.211464 11.266631 8.067321 34 H 2.451104 4.200382 3.185383 7.108877 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740228 2.728119 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593831 2.150248 41 H 4.889460 7.136067 6.280206 9.778162 6.913795 42 H 7.638219 10.049857 9.628576 13.940957 10.620974 43 H 6.510791 8.766365 8.659658 13.628457 9.868002 44 H 3.388307 5.143719 5.011411 9.887124 6.131580 45 H 2.546027 3.913093 3.528340 8.131795 4.476686 46 H 2.764295 4.797984 4.187320 8.566622 5.081699 47 H 2.690422 4.481691 4.391621 9.421623 5.574947 48 H 3.434131 5.704588 5.400961 10.235594 6.523068 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037596 9.080599 9.038032 7.930060 6.717721 27 C 8.707726 9.617749 9.376163 8.155201 7.068186 28 C 10.090594 11.001338 10.736284 9.493942 8.430753 29 C 10.847250 11.857695 11.719386 10.531993 9.387515 30 C 10.325624 11.435614 11.459810 10.366927 9.134055 31 C 8.970772 10.104162 10.188845 9.147706 7.883550 32 H 7.856336 8.302371 8.032824 7.270353 6.765211 33 H 9.090409 10.050054 10.099595 9.188372 8.133986 34 H 5.120948 6.012344 5.856926 4.738831 3.549826 35 H 6.800445 8.070158 8.399506 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262536 9.057902 8.684973 7.412166 6.426449 42 H 11.924950 12.924540 12.757689 11.549906 10.427112 43 H 11.052801 12.215037 12.322640 11.275967 10.010498 44 H 7.097354 8.255518 8.567667 7.788487 6.551786 45 H 5.418694 6.521395 6.821669 6.100855 4.908235 46 H 6.437717 7.422976 7.300842 6.143240 4.914355 47 H 6.771942 7.925522 8.078735 7.113239 5.803316 48 H 7.827888 8.929393 8.929065 7.816121 6.534961 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649038 5.638977 6.474529 7.246108 7.254687 33 H 3.121881 3.604809 4.014631 4.035513 3.598852 34 H 3.194434 3.608133 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095295 36 H 7.295116 8.312035 9.598534 10.022271 9.203344 37 H 8.338222 9.149174 10.518457 11.160992 10.515027 38 H 10.059378 10.641803 12.027393 12.854197 12.386078 39 H 8.155154 8.195952 9.481298 10.612250 10.588795 40 H 5.896987 6.131474 7.471933 8.478041 8.316510 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729649 3.974613 4.910839 4.965853 4.034609 45 H 3.459108 4.487518 5.711463 6.131350 5.425712 46 H 3.320582 3.653288 4.737905 5.443981 5.226279 47 H 4.006245 4.726044 5.640876 5.962960 5.409415 48 H 2.663619 3.188238 3.928230 4.239070 3.853191 31 32 33 34 35 31 C 0.000000 32 H 6.506828 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951908 4.910482 0.000000 35 H 2.824020 7.117038 4.795813 3.492952 0.000000 36 H 7.843572 8.688676 8.556284 5.241776 5.201965 37 H 9.137486 8.315077 9.275437 5.649704 6.813025 38 H 11.038943 9.057742 10.896018 7.036247 8.940051 39 H 9.446143 7.324169 9.455354 5.024242 8.080819 40 H 7.124808 6.403497 7.536299 2.762068 5.623166 41 H 3.368415 5.283122 4.149014 3.165932 4.518271 42 H 3.389596 8.032575 4.802501 6.928984 6.056088 43 H 2.135099 8.047876 4.126007 6.554352 4.566537 44 H 2.794037 5.150831 2.702177 3.633597 2.572185 45 H 4.099028 4.582078 3.798094 2.546473 3.019065 46 H 4.247927 7.379906 6.214275 2.662288 3.061599 47 H 4.429263 8.570762 6.827301 3.900320 2.516914 48 H 3.068383 7.874464 5.718094 3.756733 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309157 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213063 8.815029 10.103622 7.350898 5.444920 42 H 11.085365 12.244301 13.926229 11.589038 9.497608 43 H 9.711229 11.158573 13.134055 11.550440 9.235036 44 H 6.035352 7.109104 9.065092 8.302739 6.104957 45 H 4.819081 5.519180 7.341714 6.673092 4.592416 46 H 5.809589 6.874465 8.449170 6.369761 4.033479 47 H 5.372385 6.959681 8.856043 7.531702 5.145094 48 H 6.701132 8.108010 9.919669 8.081821 5.695779 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459620 5.965280 4.514079 0.000000 45 H 4.563389 7.190071 6.074722 1.773867 0.000000 46 H 3.492365 6.400424 6.061846 4.762902 4.395576 47 H 4.894383 6.878343 5.989841 4.918716 4.817701 48 H 3.550520 5.137166 4.551635 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214031285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000009 -0.000007 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2440 2175. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000096 -0.000001120 -0.000000722 2 9 -0.000000039 -0.000000231 -0.000000205 3 9 0.000000995 0.000001357 0.000000525 4 8 0.000000340 0.000000355 -0.000000070 5 7 -0.000000669 0.000000469 0.000000461 6 7 -0.000000656 0.000000224 0.000000864 7 7 -0.000000978 0.000000771 0.000001168 8 7 0.000000137 -0.000000340 -0.000000542 9 7 -0.000000295 -0.000000076 0.000000034 10 6 -0.000000875 0.000000754 0.000000963 11 6 -0.000000723 0.000000432 0.000000819 12 6 -0.000000426 -0.000000162 0.000000123 13 6 -0.000000012 0.000000215 -0.000000021 14 6 0.000000314 -0.000000341 -0.000000462 15 6 0.000000782 -0.000000140 -0.000000552 16 6 0.000000062 -0.000000433 -0.000000517 17 6 -0.000000308 -0.000000910 -0.000000817 18 6 -0.000000311 -0.000000755 -0.000000265 19 6 -0.000000282 -0.000000169 -0.000000088 20 6 -0.000000166 -0.000000533 -0.000000232 21 6 -0.000000380 -0.000000845 -0.000000330 22 6 -0.000000257 -0.000000757 -0.000000416 23 6 -0.000000309 -0.000000278 -0.000000005 24 6 0.000000093 -0.000000090 0.000000085 25 6 0.000000252 -0.000000220 -0.000000233 26 6 0.000000390 0.000000301 0.000000108 27 6 0.000000524 0.000000764 0.000000339 28 6 0.000000627 0.000001030 0.000000501 29 6 0.000000691 0.000000792 0.000000244 30 6 0.000000344 0.000000431 0.000000141 31 6 0.000000183 0.000000260 0.000000060 32 1 -0.000001010 0.000000848 0.000001301 33 1 -0.000000624 0.000000446 0.000000798 34 1 0.000000150 0.000000085 0.000000240 35 1 0.000000158 -0.000000477 -0.000000443 36 1 -0.000000287 -0.000001342 -0.000000912 37 1 -0.000000594 -0.000001102 -0.000000583 38 1 -0.000000646 -0.000000898 -0.000000427 39 1 0.000000243 0.000000249 0.000000053 40 1 0.000000293 0.000000053 -0.000000224 41 1 0.000000603 0.000000893 0.000000360 42 1 0.000000757 0.000001006 0.000000372 43 1 0.000000287 0.000000267 0.000000038 44 1 -0.000000523 -0.000000248 0.000000121 45 1 -0.000000579 -0.000000228 0.000000203 46 1 0.000000945 0.000000061 -0.000000489 47 1 0.000000921 -0.000000397 -0.000000860 48 1 0.000000954 0.000000028 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001357 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000061 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 50 DE= 9.32D-11 DEPred=-6.69D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00267 0.00316 0.00367 0.00772 Eigenvalues --- 0.00917 0.00989 0.01378 0.01509 0.01640 Eigenvalues --- 0.01805 0.01883 0.02041 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02180 0.02185 0.02193 Eigenvalues --- 0.02205 0.02212 0.02219 0.02236 0.02243 Eigenvalues --- 0.02251 0.02261 0.02272 0.02276 0.02396 Eigenvalues --- 0.02432 0.02493 0.02767 0.03161 0.04512 Eigenvalues --- 0.04715 0.04928 0.05185 0.05426 0.05565 Eigenvalues --- 0.05620 0.05967 0.06488 0.06883 0.07171 Eigenvalues --- 0.07568 0.08333 0.08861 0.09637 0.12701 Eigenvalues --- 0.14849 0.15514 0.15835 0.15923 0.15929 Eigenvalues --- 0.15985 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16014 0.16105 0.16124 0.16757 0.18734 Eigenvalues --- 0.19233 0.19695 0.21195 0.21925 0.21983 Eigenvalues --- 0.22226 0.22945 0.22968 0.23491 0.23702 Eigenvalues --- 0.23889 0.24422 0.24662 0.24901 0.24959 Eigenvalues --- 0.25044 0.25129 0.25286 0.25836 0.26783 Eigenvalues --- 0.28019 0.29265 0.30219 0.30485 0.31155 Eigenvalues --- 0.33230 0.33492 0.33950 0.34450 0.34520 Eigenvalues --- 0.34612 0.34718 0.34799 0.35187 0.35340 Eigenvalues --- 0.35422 0.35464 0.35469 0.35502 0.35515 Eigenvalues --- 0.35768 0.35932 0.35975 0.36141 0.36516 Eigenvalues --- 0.39088 0.39660 0.40980 0.41851 0.42489 Eigenvalues --- 0.43241 0.44521 0.45513 0.45660 0.46652 Eigenvalues --- 0.46972 0.47075 0.47429 0.47553 0.47820 Eigenvalues --- 0.48150 0.48661 0.49646 0.50672 0.52538 Eigenvalues --- 0.52796 0.53943 0.54578 0.56159 0.59364 Eigenvalues --- 0.63188 0.65229 1.26564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.99497394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36671990D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90431 -0.00000 0.00000 0.00000 0.00000 1.90431 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00001 0.00001 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10721 D10 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00518 D11 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D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.432885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961768 7.972974 6.685675 2 9 0 -2.018489 10.802723 2.800188 3 9 0 2.366580 9.395221 -0.054845 4 8 0 1.083381 8.432581 4.455567 5 7 0 1.115328 11.190456 5.099049 6 7 0 2.097021 10.918160 5.982088 7 7 0 2.730033 12.575667 4.579130 8 7 0 -0.484680 7.382118 6.489047 9 7 0 3.758502 4.215847 11.982160 10 6 0 3.039206 11.773555 5.629282 11 6 0 1.511131 12.175304 4.271203 12 6 0 -0.112705 10.433346 5.106645 13 6 0 -0.057029 9.194294 4.172752 14 6 0 -1.349033 8.335051 4.371637 15 6 0 -1.352164 7.108862 3.451826 16 6 0 -1.469121 7.889810 5.802130 17 6 0 -2.181891 7.279910 8.045557 18 6 0 -0.861538 7.036550 7.767931 19 6 0 2.977793 4.698274 11.269392 20 6 0 0.125556 6.445497 8.681325 21 6 0 -0.111890 6.374201 10.061050 22 6 0 0.817389 5.800591 10.912233 23 6 0 2.015277 5.290103 10.393831 24 6 0 2.267847 5.364688 9.018326 25 6 0 1.329314 5.937616 8.175088 26 6 0 0.056490 9.651384 2.723856 27 6 0 1.173935 9.306749 1.963453 28 6 0 1.281485 9.742304 0.651787 29 6 0 0.308412 10.522352 0.047123 30 6 0 -0.810994 10.873869 0.793772 31 6 0 -0.916154 10.437336 2.103754 32 1 0 3.982964 11.823883 6.155250 33 1 0 0.886115 12.564643 3.479450 34 1 0 0.931543 8.013624 5.323169 35 1 0 -2.212455 8.963223 4.133943 36 1 0 -2.731942 7.071869 8.951966 37 1 0 -1.023999 6.787143 10.479763 38 1 0 0.627654 5.752039 11.979101 39 1 0 3.196177 4.971108 8.618306 40 1 0 1.519927 5.990303 7.109035 41 1 0 1.954619 8.701585 2.407153 42 1 0 0.428277 10.844592 -0.981049 43 1 0 -1.604696 11.481722 0.373490 44 1 0 -0.937384 11.088950 4.820668 45 1 0 -0.265806 10.108329 6.137470 46 1 0 -0.463399 6.500616 3.634185 47 1 0 -2.239508 6.496779 3.633177 48 1 0 -1.354668 7.415209 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898394 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641966 4.240219 4.787180 0.000000 5 N 5.430680 3.905881 5.599207 2.832130 0.000000 6 N 5.895804 5.203387 6.231899 3.088014 1.348193 7 N 7.617015 5.371818 5.632145 4.460033 2.190068 8 N 2.554162 5.259352 7.416520 2.774405 4.358389 9 N 9.345094 12.691303 13.177740 9.032536 10.149322 10 C 7.181370 5.875931 6.198241 4.045364 2.079052 11 C 6.595156 4.062768 5.212998 3.771596 1.346074 12 C 4.082148 3.014663 5.819410 2.420244 1.442685 13 C 4.030375 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841294 15 C 3.714202 3.809623 5.599396 2.948153 5.045916 16 C 1.736538 4.218830 7.161216 2.936511 4.250643 17 C 1.714008 6.320664 9.527834 4.987852 5.903044 18 C 2.541483 6.340431 8.785209 4.086975 5.318446 19 C 8.186116 11.573873 12.274902 7.997627 9.148241 20 C 3.980876 7.626934 9.489137 4.766860 6.027187 21 C 4.697982 8.715907 10.844386 6.089913 7.023092 22 C 6.071661 9.943279 11.644662 6.977582 7.933002 23 C 6.761597 10.213896 11.231662 6.782815 7.978646 24 C 6.292320 9.306457 9.928614 5.624384 7.115378 25 C 4.977391 7.985399 8.986809 4.485550 6.090987 26 C 5.255755 2.374225 3.622611 2.353468 3.021824 27 C 6.417350 3.623484 2.346008 2.642538 3.658380 28 C 7.585746 4.077983 1.340607 4.027824 4.680052 29 C 7.827119 3.615584 2.348804 4.939849 5.159402 30 C 6.910539 2.342822 3.606040 4.791377 4.727193 31 C 5.590315 1.354131 4.064713 3.680789 3.696742 32 H 7.958653 6.951017 6.861222 4.774665 3.120917 33 H 6.794815 3.464460 4.972751 4.250372 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190026 35 H 2.837851 2.280414 6.220943 3.353738 4.118997 36 H 2.449671 7.229984 10.607334 6.051928 6.827095 37 H 4.422245 8.722945 11.369963 6.590861 7.274473 38 H 6.770293 10.805736 12.693009 7.999784 8.783468 39 H 7.118044 9.749409 9.771619 5.811548 7.442807 40 H 4.918923 7.365184 7.976932 3.632655 5.589752 41 H 6.558010 4.511634 2.590806 2.242191 3.761009 42 H 8.860997 4.504017 2.591438 5.983624 6.128560 43 H 7.348241 2.553650 4.506439 5.760762 5.460245 44 H 4.157607 2.309340 6.128256 3.357542 2.073988 45 H 3.482597 3.832953 6.766294 2.730793 2.038835 46 H 4.209665 4.649944 5.476902 2.607620 5.160697 47 H 3.466779 4.391341 6.574079 3.932588 5.952673 48 H 4.608278 3.474733 4.879399 3.345543 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407468 6.399618 0.000000 9 N 9.147807 11.213794 7.629164 0.000000 10 C 1.320563 1.357126 5.695760 9.899262 0.000000 11 C 2.202454 1.319406 5.645947 11.307629 2.083457 12 C 2.425765 3.598468 3.370369 10.045707 3.464658 13 C 3.299294 4.400743 2.971883 10.016490 4.284943 14 C 4.597966 5.887670 2.477622 10.048622 5.715035 15 C 5.727988 6.915280 3.170474 10.356400 6.766447 16 C 4.681950 6.409827 1.303354 8.889252 5.953013 17 C 5.983631 8.011750 2.305146 7.757164 7.300074 18 C 5.197038 7.331416 1.377311 6.860091 6.498373 19 C 8.210866 10.338003 6.484091 1.162016 9.048437 20 C 5.583660 7.822422 2.460840 5.391209 6.796508 21 C 6.493441 8.751351 3.730158 4.830019 7.663093 22 C 7.220339 9.469322 4.874545 3.508034 8.277822 23 C 7.151586 9.348854 5.086615 2.591456 8.110765 24 C 6.331585 8.480466 4.247786 3.510868 7.290692 25 C 5.495856 7.678323 2.867036 4.833140 6.592651 26 C 4.047785 4.375078 4.429345 11.356327 4.673511 27 C 4.426981 4.466434 5.190010 11.531338 4.796110 28 C 5.519044 5.054727 6.539374 12.847361 5.656061 29 C 6.211248 5.533483 7.210301 13.932704 6.339026 30 C 5.947868 5.455632 6.688420 13.798173 6.246250 31 C 4.934763 4.898431 5.362025 12.575461 5.464404 32 H 2.099309 2.149225 6.308766 9.585691 1.081598 33 H 3.231160 2.146963 6.147789 12.257613 3.143788 34 H 3.198256 4.959878 1.940040 8.170493 4.321230 35 H 5.080256 6.138089 3.321387 10.944606 6.141168 36 H 6.850767 8.902060 3.348495 7.711342 8.151824 37 H 6.858217 9.078394 4.070710 5.633921 8.056122 38 H 8.050590 10.283067 5.833965 3.487420 9.077138 39 H 6.597364 8.623314 4.888294 3.493156 7.431836 40 H 5.087909 7.157638 2.517932 5.648651 6.159860 41 H 4.208758 4.508577 4.934878 10.726444 4.582079 42 H 7.160684 6.261812 8.283993 14.935710 7.167734 43 H 6.743640 6.137915 7.447229 14.707755 7.019569 44 H 3.253564 3.964671 4.090114 10.980795 4.115314 45 H 2.502583 4.182252 2.757487 9.223708 3.735551 46 H 5.619883 6.927999 2.987931 9.629813 6.637209 47 H 6.623555 7.908480 3.466878 10.530161 7.726165 48 H 6.082398 6.931896 4.177888 11.320029 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369753 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876961 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965323 2.520031 1.502987 2.479412 17 C 7.200627 4.781515 4.814408 3.912116 4.671195 18 C 6.653079 4.379660 4.269474 3.668592 4.344503 19 C 10.345613 8.967813 8.932337 8.917768 9.256014 20 C 7.362043 5.360788 5.283603 4.931353 5.474612 21 C 8.355197 6.404903 6.529012 6.143686 6.764603 22 C 9.231550 7.485476 7.596212 7.341407 7.878845 23 C 9.227499 7.676952 7.631447 7.540365 7.927104 24 C 8.336203 6.830781 6.599282 6.595195 6.865315 25 C 7.360851 5.630839 5.342901 5.233304 5.556198 26 C 3.298551 2.513518 1.523522 2.534446 2.996442 27 C 3.697029 3.578312 2.531584 3.620624 3.664306 28 C 4.367196 4.718799 3.806458 4.768362 4.659543 29 C 4.692722 5.077797 4.349494 5.121800 5.099160 30 C 4.379330 4.391189 3.847979 4.419978 4.640409 31 C 3.689185 3.108520 2.562030 3.122544 3.617477 32 H 3.127792 4.450581 5.212156 6.616903 7.616003 33 H 1.081251 2.861439 3.567834 4.866347 5.897135 34 H 4.331528 2.644313 1.922165 2.491939 3.088015 35 H 4.919492 2.741598 2.168124 1.093890 2.155003 36 H 8.121470 5.739898 5.873734 4.948483 5.670688 37 H 8.602638 6.557107 6.819663 6.309585 7.042946 38 H 10.072267 8.348258 8.559030 8.273618 8.858615 39 H 8.581207 7.288107 6.941297 7.071721 7.207629 40 H 6.804969 5.139618 4.623214 4.606747 4.782808 41 H 3.967126 3.815767 2.721548 3.861044 3.816139 42 H 5.525353 6.125504 5.433292 6.173158 6.064324 43 H 5.038016 5.072266 4.697019 5.094319 5.353675 44 H 2.734466 1.091648 2.187360 2.820469 4.229287 45 H 3.303459 1.091639 2.176962 2.726914 4.170090 46 H 6.042073 4.213963 2.776885 2.166411 1.092301 47 H 6.835205 4.710728 3.511545 2.171984 1.093121 48 H 5.861907 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027776 2.501814 3.716848 1.401822 22 C 5.975460 4.404758 3.772668 2.451532 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761870 2.452637 2.423041 25 C 4.156107 3.761262 2.484606 3.718624 1.401161 26 C 3.860882 6.241373 5.755244 10.300170 6.765643 27 C 4.871232 7.236134 6.556594 10.540040 7.376698 28 C 6.125651 8.527965 7.909056 11.876583 8.756632 29 C 6.573432 8.982760 8.551636 12.922260 9.550059 30 C 5.866975 8.208793 7.960306 12.737013 9.094015 31 C 4.524781 6.846637 6.606908 11.493849 7.764302 32 H 6.732522 7.888369 6.999178 8.828313 7.084326 33 H 5.726783 7.628262 7.211461 11.266679 8.067336 34 H 2.451106 4.200381 3.185385 7.108885 3.792868 35 H 2.118397 4.258544 4.329309 9.800157 5.699467 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826413 2.740236 2.728118 4.582709 2.161614 38 H 6.864510 5.069586 4.647754 2.671565 3.407097 39 H 6.181802 5.880665 4.631872 2.674020 3.406832 40 H 3.774988 4.030337 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280209 9.778173 6.913801 42 H 7.638218 10.049853 9.628575 13.940967 10.620977 43 H 6.510787 8.766355 8.659654 13.628465 9.868002 44 H 3.388290 5.143684 5.011393 9.887132 6.131572 45 H 2.546026 3.913071 3.528332 8.131805 4.476684 46 H 2.764294 4.797991 4.187314 8.566599 5.081686 47 H 2.690425 4.481708 4.391622 9.421604 5.574941 48 H 3.434131 5.704597 5.400959 10.235576 6.523059 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037581 9.080589 9.038039 7.930084 6.717744 27 C 8.707713 9.617741 9.376171 8.155227 7.068211 28 C 10.090582 11.001329 10.736292 9.493967 8.430777 29 C 10.847237 11.857685 11.719394 10.532017 9.387537 30 C 10.325609 11.435604 11.459816 10.366949 9.134076 31 C 8.970756 10.104151 10.188850 9.147728 7.883571 32 H 7.856343 8.302397 8.032910 7.270490 6.765334 33 H 9.090382 10.050044 10.099634 9.188454 8.134060 34 H 5.120935 6.012336 5.856933 4.738856 3.549855 35 H 6.800441 8.070155 8.399507 7.541867 6.166788 36 H 2.929416 4.249299 5.271599 5.283632 4.287642 37 H 1.085257 2.133312 3.389057 3.872393 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262525 9.057894 8.684982 7.412193 6.426477 42 H 11.924937 12.924531 12.757696 11.549929 10.427134 43 H 11.052785 12.215026 12.322646 11.275987 10.010517 44 H 7.097317 8.255491 8.567671 7.788519 6.551816 45 H 5.418660 6.521371 6.821675 6.100890 4.908273 46 H 6.437712 7.422967 7.300822 6.143209 4.914325 47 H 6.771952 7.925526 8.078720 7.113207 5.803284 48 H 7.827886 8.929387 8.929050 7.816099 6.534940 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380416 2.724132 2.395103 1.384801 32 H 5.649019 5.638951 6.474493 7.246070 7.254654 33 H 3.121903 3.604852 4.014672 4.035538 3.598856 34 H 3.194434 3.608133 4.993256 5.875259 5.633194 35 H 2.758627 4.036914 4.993996 5.048540 4.095291 36 H 7.295109 8.312033 9.598531 10.022267 9.203336 37 H 8.338191 9.149146 10.518429 11.160962 10.514995 38 H 10.059358 10.641785 12.027375 12.854179 12.386059 39 H 8.155193 8.195994 9.481339 10.612289 10.588831 40 H 5.897030 6.131520 7.471975 8.478080 8.316547 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729653 3.974618 4.910845 4.965861 4.034616 45 H 3.459109 4.487516 5.711462 6.131351 5.425716 46 H 3.320591 3.653298 4.737917 5.443993 5.226290 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188237 3.928230 4.239075 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506803 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951928 4.910513 0.000000 35 H 2.824017 7.117041 4.795803 3.492953 0.000000 36 H 7.843562 8.688684 8.556246 5.241774 5.201964 37 H 9.137454 8.315036 9.275366 5.649678 6.813015 38 H 11.038923 9.057739 10.895983 7.036231 8.940046 39 H 9.446179 7.324356 9.455475 5.024281 8.080829 40 H 7.124845 6.403663 7.536415 2.762126 5.623175 41 H 3.368415 5.283101 4.149065 3.165932 4.518270 42 H 3.389596 8.032532 4.802525 6.928984 6.056085 43 H 2.135099 8.047842 4.125996 6.554353 4.566533 44 H 2.794043 5.150831 2.702163 3.633597 2.572180 45 H 4.099032 4.582083 3.798088 2.546472 3.019077 46 H 4.247936 7.379910 6.214302 2.662278 3.061599 47 H 4.429265 8.570767 6.827308 3.900316 2.516912 48 H 3.068391 7.874453 5.718111 3.756722 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309178 0.000000 38 H 4.710879 2.459149 0.000000 39 H 6.298184 4.957105 4.301407 0.000000 40 H 4.758631 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.815003 10.103606 7.350942 5.444970 42 H 11.085361 12.244272 13.926210 11.589077 9.497645 43 H 9.711218 11.158541 13.134035 11.550475 9.235070 44 H 6.035314 7.109037 9.065050 8.302793 6.105014 45 H 4.819057 5.519116 7.341675 6.673148 4.592485 46 H 5.809597 6.874468 8.449165 6.369722 4.033433 47 H 5.372406 6.959707 8.856055 7.531657 5.145042 48 H 6.701144 8.108013 9.919667 8.081792 5.695749 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459624 5.965288 4.514085 0.000000 45 H 4.563385 7.190073 6.074726 1.773867 0.000000 46 H 3.492374 6.400437 6.061857 4.762899 4.395574 47 H 4.894385 6.878346 5.989842 4.918709 4.817704 48 H 3.550515 5.137171 4.551644 4.417715 4.731352 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724230 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0207504238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000013 0.000013 -0.000017 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2788 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000223 -0.000001064 -0.000000769 2 9 -0.000000004 -0.000000210 -0.000000180 3 9 0.000000984 0.000001373 0.000000543 4 8 0.000000424 0.000000437 -0.000000110 5 7 -0.000000743 0.000000275 0.000000702 6 7 -0.000000813 0.000000548 0.000000628 7 7 -0.000000610 0.000000785 0.000001160 8 7 -0.000000097 -0.000000334 -0.000000394 9 7 -0.000000251 -0.000000096 0.000000064 10 6 -0.000000839 0.000000656 0.000001151 11 6 -0.000000918 0.000000229 0.000000831 12 6 -0.000000284 -0.000000110 0.000000092 13 6 -0.000000059 0.000000255 -0.000000020 14 6 0.000000283 -0.000000349 -0.000000479 15 6 0.000000778 -0.000000142 -0.000000498 16 6 0.000000281 -0.000000613 -0.000000339 17 6 -0.000000162 -0.000001043 -0.000000831 18 6 0.000000052 -0.000000708 -0.000000415 19 6 -0.000000230 -0.000000183 -0.000000010 20 6 -0.000000093 -0.000000555 -0.000000452 21 6 -0.000000438 -0.000000840 -0.000000558 22 6 -0.000000393 -0.000000748 -0.000000335 23 6 -0.000000171 -0.000000335 -0.000000111 24 6 0.000000034 -0.000000007 -0.000000041 25 6 -0.000000016 -0.000000054 -0.000000169 26 6 0.000000319 0.000000253 0.000000151 27 6 0.000000537 0.000000750 0.000000357 28 6 0.000000618 0.000001032 0.000000398 29 6 0.000000706 0.000000776 0.000000280 30 6 0.000000349 0.000000414 0.000000171 31 6 0.000000140 0.000000255 0.000000019 32 1 -0.000000991 0.000000870 0.000001278 33 1 -0.000000676 0.000000502 0.000000693 34 1 0.000000097 0.000000065 0.000000291 35 1 0.000000162 -0.000000425 -0.000000464 36 1 -0.000000397 -0.000001327 -0.000000857 37 1 -0.000000623 -0.000001156 -0.000000543 38 1 -0.000000661 -0.000000935 -0.000000356 39 1 0.000000254 0.000000301 0.000000079 40 1 0.000000328 0.000000061 -0.000000075 41 1 0.000000604 0.000000888 0.000000378 42 1 0.000000762 0.000001014 0.000000383 43 1 0.000000309 0.000000269 0.000000036 44 1 -0.000000574 -0.000000218 0.000000124 45 1 -0.000000534 -0.000000278 0.000000077 46 1 0.000000918 0.000000093 -0.000000496 47 1 0.000000922 -0.000000410 -0.000000868 48 1 0.000000942 0.000000041 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001373 RMS 0.000000564 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 0.000000053 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 51 DE= -2.23D-11 DEPred=-2.43D-11 R= 9.16D-01 Trust test= 9.16D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00224 0.00280 0.00306 0.00355 0.00769 Eigenvalues --- 0.00905 0.00995 0.01332 0.01527 0.01640 Eigenvalues --- 0.01804 0.01884 0.02042 0.02072 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02192 Eigenvalues --- 0.02206 0.02213 0.02219 0.02235 0.02244 Eigenvalues --- 0.02251 0.02261 0.02270 0.02274 0.02396 Eigenvalues --- 0.02421 0.02491 0.02773 0.03146 0.04407 Eigenvalues --- 0.04708 0.04870 0.05191 0.05451 0.05565 Eigenvalues --- 0.05619 0.06013 0.06501 0.06914 0.07327 Eigenvalues --- 0.07655 0.08339 0.08858 0.09609 0.12704 Eigenvalues --- 0.14906 0.15551 0.15759 0.15926 0.15947 Eigenvalues --- 0.15985 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16014 0.16108 0.16126 0.16736 0.18800 Eigenvalues --- 0.19214 0.19740 0.21082 0.21633 0.21981 Eigenvalues --- 0.22252 0.22927 0.23027 0.23447 0.23703 Eigenvalues --- 0.23883 0.24364 0.24680 0.24919 0.24955 Eigenvalues --- 0.25053 0.25120 0.25283 0.25840 0.26717 Eigenvalues --- 0.28022 0.29268 0.30283 0.30502 0.31367 Eigenvalues --- 0.33312 0.33396 0.33927 0.34457 0.34519 Eigenvalues --- 0.34602 0.34715 0.34801 0.35259 0.35342 Eigenvalues --- 0.35422 0.35459 0.35473 0.35504 0.35513 Eigenvalues --- 0.35764 0.35936 0.35975 0.36144 0.36535 Eigenvalues --- 0.39122 0.39631 0.40886 0.41854 0.42421 Eigenvalues --- 0.43142 0.44472 0.45325 0.45569 0.46651 Eigenvalues --- 0.46963 0.47060 0.47438 0.47563 0.47952 Eigenvalues --- 0.48154 0.48803 0.49655 0.50953 0.52089 Eigenvalues --- 0.52829 0.53916 0.54589 0.56260 0.59448 Eigenvalues --- 0.63303 0.65334 1.26514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.82559435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24135976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.471234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961781 7.972953 6.685671 2 9 0 -2.018489 10.802737 2.800191 3 9 0 2.366561 9.395201 -0.054855 4 8 0 1.083371 8.432579 4.455564 5 7 0 1.115344 11.190441 5.099054 6 7 0 2.097015 10.918145 5.982116 7 7 0 2.730085 12.575612 4.579138 8 7 0 -0.484684 7.382131 6.489049 9 7 0 3.758524 4.215893 11.982161 10 6 0 3.039223 11.773516 5.629312 11 6 0 1.511181 12.175266 4.271196 12 6 0 -0.112701 10.433351 5.106641 13 6 0 -0.057035 9.194297 4.172750 14 6 0 -1.349044 8.335063 4.371641 15 6 0 -1.352189 7.108877 3.451825 16 6 0 -1.469129 7.889815 5.802132 17 6 0 -2.181901 7.279888 8.045550 18 6 0 -0.861543 7.036547 7.767929 19 6 0 2.977811 4.698312 11.269392 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111917 6.374148 10.061041 22 6 0 0.817367 5.800548 10.912224 23 6 0 2.015289 5.290128 10.393831 24 6 0 2.267884 5.364771 9.018334 25 6 0 1.329345 5.937688 8.175095 26 6 0 0.056482 9.651384 2.723853 27 6 0 1.173922 9.306740 1.963447 28 6 0 1.281471 9.742292 0.651780 29 6 0 0.308401 10.522347 0.047118 30 6 0 -0.810999 10.873872 0.793770 31 6 0 -0.916159 10.437341 2.103753 32 1 0 3.982972 11.823836 6.155296 33 1 0 0.886187 12.564601 3.479423 34 1 0 0.931533 8.013626 5.323168 35 1 0 -2.212462 8.963242 4.133953 36 1 0 -2.731955 7.071836 8.951955 37 1 0 -1.024053 6.787035 10.479750 38 1 0 0.627611 5.751951 11.979087 39 1 0 3.196239 4.971245 8.618320 40 1 0 1.519979 5.990418 7.109048 41 1 0 1.954602 8.701570 2.407145 42 1 0 0.428266 10.844585 -0.981054 43 1 0 -1.604698 11.481731 0.373490 44 1 0 -0.937370 11.088967 4.820660 45 1 0 -0.265811 10.108336 6.137465 46 1 0 -0.463425 6.500626 3.634174 47 1 0 -2.239534 6.496796 3.633182 48 1 0 -1.354701 7.415227 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898411 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641970 4.240218 4.787180 0.000000 5 N 5.430703 3.905893 5.599215 2.832121 0.000000 6 N 5.895809 5.203397 6.231936 3.088021 1.348192 7 N 7.617039 5.371843 5.632144 4.460007 2.190068 8 N 2.554161 5.259351 7.416517 2.774401 4.358372 9 N 9.345095 12.691295 13.177729 9.032527 10.149280 10 C 7.181380 5.875950 6.198274 4.045356 2.079053 11 C 6.595189 4.062790 5.212979 3.771568 1.346074 12 C 4.082174 3.014662 5.819410 2.420244 1.442685 13 C 4.030385 2.884146 4.877173 1.400259 2.493412 14 C 2.843726 3.001171 5.875668 2.435816 3.841293 15 C 3.714185 3.809617 5.599391 2.948158 5.045915 16 C 1.736538 4.218834 7.161214 2.936510 4.250641 17 C 1.714008 6.320677 9.527833 4.987855 5.903058 18 C 2.541483 6.340436 8.785207 4.086975 5.318441 19 C 8.186118 11.573867 12.274892 7.997619 9.148202 20 C 3.980877 7.626935 9.489133 4.766857 6.027171 21 C 4.697981 8.715926 10.844398 6.089928 7.023117 22 C 6.071660 9.943292 11.644670 6.977593 7.933013 23 C 6.761599 10.213892 11.231653 6.782807 7.978612 24 C 6.292323 9.306437 9.928588 5.624356 7.115303 25 C 4.977393 7.985380 8.986784 4.485520 6.090915 26 C 5.255763 2.374225 3.622611 2.353468 3.021832 27 C 6.417354 3.623484 2.346008 2.642538 3.658387 28 C 7.585749 4.077983 1.340607 4.027824 4.680062 29 C 7.827125 3.615584 2.348804 4.939849 5.159415 30 C 6.910549 2.342822 3.606040 4.791377 4.727207 31 C 5.590326 1.354131 4.064713 3.680789 3.696754 32 H 7.958655 6.951036 6.861270 4.774662 3.120917 33 H 6.794859 3.464486 4.972698 4.250334 2.136359 34 H 4.125041 4.779873 5.735083 0.975352 3.190011 35 H 2.837854 2.280414 6.220945 3.353738 4.118997 36 H 2.449669 7.229998 10.607333 6.051932 6.827114 37 H 4.422242 8.722981 11.369990 6.590893 7.274538 38 H 6.770291 10.805758 12.693028 7.999805 8.783502 39 H 7.118047 9.749375 9.771576 5.811504 7.442699 40 H 4.918929 7.365149 7.976888 3.632596 5.589638 41 H 6.558009 4.511634 2.590806 2.242191 3.761011 42 H 8.861002 4.504017 2.591438 5.983624 6.128573 43 H 7.348253 2.553651 4.506439 5.760762 5.460260 44 H 4.157649 2.309338 6.128250 3.357542 2.073990 45 H 3.482620 3.832946 6.766297 2.730796 2.038834 46 H 4.209651 4.649936 5.476889 2.607623 5.160693 47 H 3.466752 4.391339 6.574076 3.932591 5.952671 48 H 4.608262 3.474723 4.879399 3.345553 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407442 6.399589 0.000000 9 N 9.147750 11.213713 7.629165 0.000000 10 C 1.320563 1.357126 5.695729 9.899180 0.000000 11 C 2.202454 1.319406 5.645927 11.307571 2.083457 12 C 2.425764 3.598469 3.370366 10.045693 3.464658 13 C 3.299301 4.400736 2.971880 10.016482 4.284945 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727993 6.915272 3.170484 10.356418 6.766447 16 C 4.681939 6.409821 1.303354 8.889253 5.953002 17 C 5.983627 8.011761 2.305145 7.757166 7.300071 18 C 5.197018 7.331400 1.377311 6.860092 6.498349 19 C 8.210811 10.337927 6.484091 1.162016 9.048359 20 C 5.583628 7.822388 2.460840 5.391210 6.796467 21 C 6.493452 8.751365 3.730162 4.830019 7.663099 22 C 7.220336 9.469317 4.874548 3.508034 8.277811 23 C 7.151536 9.348789 5.086615 2.591456 8.110697 24 C 6.331491 8.480349 4.247782 3.510869 7.290573 25 C 5.495764 7.678217 2.867031 4.833140 6.592540 26 C 4.047807 4.375083 4.429342 11.356318 4.673530 27 C 4.427012 4.466431 5.190007 11.531328 4.796134 28 C 5.519079 5.054733 6.539371 12.847351 5.656093 29 C 6.211280 5.533502 7.210299 13.932694 6.339061 30 C 5.947894 5.455658 6.688419 13.798164 6.246282 31 C 4.934784 4.898451 5.362024 12.575453 5.464428 32 H 2.099310 2.149225 6.308730 9.585590 1.081598 33 H 3.231160 2.146964 6.147774 12.257561 3.143788 34 H 3.198248 4.959847 1.940035 8.170486 4.321210 35 H 5.080251 6.138093 3.321386 10.944604 6.141167 36 H 6.850766 8.902077 3.348495 7.711347 8.151826 37 H 6.858268 9.078458 4.070719 5.633919 8.056175 38 H 8.050612 10.283093 5.833969 3.487420 9.077156 39 H 6.597233 8.623149 4.888288 3.493158 7.431670 40 H 5.087773 7.157484 2.517923 5.648651 6.159703 41 H 4.208789 4.508561 4.934874 10.726433 4.582097 42 H 7.160718 6.261834 8.283991 14.935700 7.167772 43 H 6.743664 6.137947 7.447229 14.707746 7.019602 44 H 3.253560 3.964678 4.090119 10.980786 4.115315 45 H 2.502573 4.182252 2.757482 9.223699 3.735545 46 H 5.619889 6.927981 2.987945 9.629837 6.637205 47 H 6.623555 7.908473 3.466886 10.530180 7.726162 48 H 6.082412 6.931895 4.177897 11.320048 6.979336 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369743 1.552581 0.000000 14 C 4.789378 2.543931 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965329 2.520033 1.502987 2.479412 17 C 7.200648 4.781537 4.814416 3.912116 4.671186 18 C 6.653074 4.379668 4.269477 3.668593 4.344505 19 C 10.345560 8.967800 8.932329 8.917769 9.256030 20 C 7.362023 5.360789 5.283602 4.931354 5.474619 21 C 8.355222 6.404936 6.529030 6.143692 6.764602 22 C 9.231558 7.485498 7.596224 7.341412 7.878849 23 C 9.227454 7.676943 7.631442 7.540367 7.927118 24 C 8.336112 6.830742 6.599258 6.595192 6.865338 25 C 7.360766 5.630798 5.342875 5.233301 5.556221 26 C 3.298546 2.513519 1.523521 2.534445 2.996438 27 C 3.697011 3.578313 2.531584 3.620623 3.664302 28 C 4.367184 4.718799 3.806459 4.768361 4.659538 29 C 4.692723 5.077797 4.349494 5.121800 5.099153 30 C 4.379342 4.391188 3.847979 4.419978 4.640402 31 C 3.689196 3.108520 2.562030 3.122543 3.617471 32 H 3.127793 4.450580 5.212161 6.616900 7.616006 33 H 1.081251 2.861441 3.567817 4.866344 5.897119 34 H 4.331499 2.644310 1.922163 2.491939 3.088023 35 H 4.919498 2.741594 2.168123 1.093890 2.155003 36 H 8.121498 5.739923 5.873742 4.948481 5.670676 37 H 8.602708 6.557170 6.819698 6.309596 7.042939 38 H 10.072301 8.348298 8.559053 8.273625 8.858615 39 H 8.581074 7.288043 6.941257 7.071715 7.207659 40 H 6.804839 5.139546 4.623166 4.606740 4.782843 41 H 3.967098 3.815768 2.721548 3.861043 3.816137 42 H 5.525355 6.125504 5.433292 6.173157 6.064318 43 H 5.038036 5.072265 4.697019 5.094319 5.353668 44 H 2.734476 1.091648 2.187362 2.820475 4.229291 45 H 3.303463 1.091639 2.176961 2.726908 4.170088 46 H 6.042053 4.213964 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238157 2.825151 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229200 0.000000 21 C 4.719913 3.027772 2.501814 3.716848 1.401822 22 C 5.975462 4.404756 3.772668 2.451532 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241379 5.755246 10.300162 6.765642 27 C 4.871231 7.236135 6.556593 10.540031 7.376695 28 C 6.125650 8.527967 7.909055 11.876574 8.756628 29 C 6.573432 8.982764 8.551637 12.922251 9.550057 30 C 5.866977 8.208800 7.960309 12.737005 9.094014 31 C 4.524784 6.846646 6.606911 11.493842 7.764301 32 H 6.732507 7.888357 6.999146 8.828218 7.084275 33 H 5.726789 7.628294 7.211465 11.266633 8.067323 34 H 2.451104 4.200382 3.185383 7.108878 3.792865 35 H 2.118398 4.258545 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213957 6.603451 2.937840 37 H 4.826420 2.740227 2.728120 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593830 2.150249 41 H 4.889459 7.136067 6.280206 9.778162 6.913796 42 H 7.638218 10.049856 9.628576 13.940957 10.620975 43 H 6.510790 8.766365 8.659658 13.628457 9.868003 44 H 3.388307 5.143720 5.011412 9.887126 6.131581 45 H 2.546027 3.913094 3.528341 8.131797 4.476688 46 H 2.764295 4.797984 4.187320 8.566622 5.081699 47 H 2.690422 4.481690 4.391620 9.421621 5.574946 48 H 3.434131 5.704588 5.400961 10.235593 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037597 9.080601 9.038033 7.930060 6.717720 27 C 8.707727 9.617751 9.376164 8.155201 7.068185 28 C 10.090596 11.001339 10.736285 9.493942 8.430752 29 C 10.847252 11.857696 11.719387 10.531993 9.387515 30 C 10.325626 11.435616 11.459811 10.366927 9.134054 31 C 8.970773 10.104164 10.188845 9.147706 7.883550 32 H 7.856339 8.302374 8.032826 7.270353 6.765210 33 H 9.090413 10.050059 10.099597 9.188372 8.133984 34 H 5.120950 6.012346 5.856927 4.738831 3.549826 35 H 6.800446 8.070158 8.399506 7.541862 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262537 9.057903 8.684974 7.412165 6.426448 42 H 11.924952 12.924542 12.757689 11.549906 10.427111 43 H 11.052803 12.215038 12.322641 11.275967 10.010498 44 H 7.097357 8.255521 8.567669 7.788487 6.551786 45 H 5.418698 6.521398 6.821670 6.100855 4.908234 46 H 6.437716 7.422975 7.300842 6.143240 4.914356 47 H 6.771941 7.925520 8.078734 7.113239 5.803316 48 H 7.827888 8.929393 8.929065 7.816122 6.534961 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826118 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380416 2.724132 2.395103 1.384801 32 H 5.649042 5.638984 6.474537 7.246115 7.254692 33 H 3.121879 3.604807 4.014628 4.035511 3.598852 34 H 3.194433 3.608133 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095294 36 H 7.295116 8.312035 9.598533 10.022271 9.203344 37 H 8.338225 9.149176 10.518459 11.160994 10.515029 38 H 10.059380 10.641805 12.027395 12.854199 12.386080 39 H 8.155153 8.195951 9.481297 10.612249 10.588794 40 H 5.896985 6.131473 7.471932 8.478039 8.316509 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910840 4.965854 4.034610 45 H 3.459108 4.487518 5.711463 6.131350 5.425712 46 H 3.320581 3.653287 4.737904 5.443980 5.226278 47 H 4.006244 4.726043 5.640876 5.962959 5.409414 48 H 2.663618 3.188237 3.928229 4.239069 3.853189 31 32 33 34 35 31 C 0.000000 32 H 6.506831 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433169 4.951910 4.910481 0.000000 35 H 2.824019 7.117038 4.795813 3.492951 0.000000 36 H 7.843572 8.688674 8.556286 5.241776 5.201965 37 H 9.137489 8.315080 9.275444 5.649706 6.813026 38 H 11.038945 9.057746 10.896024 7.036249 8.940052 39 H 9.446142 7.324168 9.455351 5.024242 8.080819 40 H 7.124807 6.403494 7.536296 2.762066 5.623165 41 H 3.368414 5.283130 4.149012 3.165932 4.518270 42 H 3.389596 8.032582 4.802500 6.928984 6.056088 43 H 2.135099 8.047880 4.126007 6.554352 4.566536 44 H 2.794038 5.150830 2.702179 3.633598 2.572184 45 H 4.099028 4.582076 3.798095 2.546473 3.019064 46 H 4.247926 7.379909 6.214273 2.662288 3.061599 47 H 4.429262 8.570764 6.827300 3.900320 2.516914 48 H 3.068382 7.874467 5.718093 3.756733 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309155 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298197 4.957104 4.301408 0.000000 40 H 4.758647 4.297479 4.956860 2.475169 0.000000 41 H 8.213063 8.815031 10.103624 7.350897 5.444918 42 H 11.085365 12.244304 13.926231 11.589037 9.497606 43 H 9.711228 11.158576 13.134057 11.550439 9.235035 44 H 6.035352 7.109109 9.065096 8.302738 6.104955 45 H 4.819082 5.519185 7.341719 6.673091 4.592414 46 H 5.809588 6.874463 8.449168 6.369762 4.033480 47 H 5.372383 6.959679 8.856040 7.531703 5.145096 48 H 6.701132 8.108009 9.919669 8.081821 5.695780 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965281 4.514080 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492364 6.400423 6.061845 4.762903 4.395576 47 H 4.894382 6.878342 5.989840 4.918716 4.817700 48 H 3.550519 5.137165 4.551634 4.417715 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212726984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000017 -0.000013 0.000018 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2413 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3128 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000342 -0.000001101 -0.000000784 2 9 -0.000000003 -0.000000238 -0.000000243 3 9 0.000001085 0.000001341 0.000000466 4 8 0.000000487 0.000000292 -0.000000201 5 7 -0.000000734 0.000000748 0.000000217 6 7 -0.000000515 0.000000246 0.000001025 7 7 -0.000001090 0.000000891 0.000000989 8 7 -0.000000183 -0.000000287 -0.000000480 9 7 -0.000000276 -0.000000068 0.000000025 10 6 -0.000000867 0.000000524 0.000001086 11 6 -0.000000829 0.000000242 0.000000925 12 6 -0.000000342 -0.000000459 0.000000056 13 6 -0.000000174 0.000000627 0.000000022 14 6 0.000000319 -0.000000361 -0.000000508 15 6 0.000000824 -0.000000205 -0.000000484 16 6 0.000000419 -0.000000543 -0.000000431 17 6 -0.000000131 -0.000000880 -0.000000853 18 6 -0.000000114 -0.000000858 -0.000000261 19 6 -0.000000166 -0.000000284 0.000000073 20 6 -0.000000172 -0.000000522 -0.000000298 21 6 -0.000000423 -0.000000791 -0.000000622 22 6 -0.000000226 -0.000000776 -0.000000370 23 6 -0.000000363 -0.000000220 -0.000000051 24 6 -0.000000027 -0.000000014 -0.000000118 25 6 0.000000155 -0.000000205 -0.000000143 26 6 0.000000471 0.000000228 0.000000133 27 6 0.000000556 0.000000736 0.000000357 28 6 0.000000440 0.000001091 0.000000569 29 6 0.000000771 0.000000765 0.000000192 30 6 0.000000343 0.000000404 0.000000177 31 6 0.000000075 0.000000373 0.000000038 32 1 -0.000000962 0.000000876 0.000001308 33 1 -0.000000576 0.000000452 0.000000841 34 1 0.000000125 0.000000028 0.000000387 35 1 0.000000121 -0.000000482 -0.000000435 36 1 -0.000000289 -0.000001365 -0.000000849 37 1 -0.000000607 -0.000001090 -0.000000554 38 1 -0.000000629 -0.000000909 -0.000000372 39 1 0.000000256 0.000000249 0.000000102 40 1 0.000000279 0.000000060 -0.000000153 41 1 0.000000617 0.000000905 0.000000354 42 1 0.000000758 0.000001002 0.000000398 43 1 0.000000291 0.000000263 0.000000057 44 1 -0.000000514 -0.000000232 0.000000071 45 1 -0.000000604 -0.000000178 0.000000226 46 1 0.000000912 0.000000087 -0.000000519 47 1 0.000000895 -0.000000402 -0.000000861 48 1 0.000000961 0.000000040 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001365 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000078 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 52 DE= -4.55D-12 DEPred=-2.47D-11 R= 1.84D-01 Trust test= 1.84D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00267 0.00316 0.00361 0.00772 Eigenvalues --- 0.00914 0.00988 0.01384 0.01512 0.01643 Eigenvalues --- 0.01805 0.01884 0.02043 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02185 0.02193 Eigenvalues --- 0.02205 0.02212 0.02219 0.02236 0.02243 Eigenvalues --- 0.02252 0.02261 0.02271 0.02277 0.02396 Eigenvalues --- 0.02434 0.02493 0.02771 0.03161 0.04520 Eigenvalues --- 0.04721 0.04923 0.05184 0.05433 0.05565 Eigenvalues --- 0.05621 0.05982 0.06486 0.06890 0.07188 Eigenvalues --- 0.07571 0.08337 0.08866 0.09636 0.12694 Eigenvalues --- 0.14883 0.15504 0.15814 0.15925 0.15935 Eigenvalues --- 0.15986 0.16000 0.16004 0.16005 0.16010 Eigenvalues --- 0.16014 0.16108 0.16131 0.16757 0.18740 Eigenvalues --- 0.19241 0.19704 0.21158 0.21913 0.21971 Eigenvalues --- 0.22225 0.22927 0.22977 0.23468 0.23709 Eigenvalues --- 0.23892 0.24434 0.24668 0.24918 0.24961 Eigenvalues --- 0.25058 0.25144 0.25293 0.25839 0.26799 Eigenvalues --- 0.28094 0.29271 0.30243 0.30535 0.31277 Eigenvalues --- 0.33235 0.33533 0.34020 0.34452 0.34519 Eigenvalues --- 0.34626 0.34710 0.34802 0.35195 0.35341 Eigenvalues --- 0.35422 0.35459 0.35470 0.35503 0.35512 Eigenvalues --- 0.35765 0.35922 0.35976 0.36147 0.36574 Eigenvalues --- 0.39100 0.39625 0.40982 0.41881 0.42452 Eigenvalues --- 0.43234 0.44525 0.45526 0.45677 0.46629 Eigenvalues --- 0.46986 0.47092 0.47486 0.47519 0.47905 Eigenvalues --- 0.48154 0.48674 0.49776 0.50725 0.52296 Eigenvalues --- 0.52799 0.53910 0.54620 0.56182 0.59449 Eigenvalues --- 0.63265 0.65208 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.05590760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35004451D-03 Quartic linear search produced a step of -0.42392. Iteration 1 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 -0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 -0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 -0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 -0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 -0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 -0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 0.00000 2.01201 A10 2.12089 0.00000 -0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 -0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 -0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00430 D101 -3.12462 0.00000 -0.00000 0.00000 0.00000 -3.12461 D102 0.01295 0.00000 -0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 -0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 -0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 -0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 -0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 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 0.000015 0.000004 NO Predicted change in Energy=-1.643583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972961 6.685673 2 9 0 -2.018490 10.802731 2.800188 3 9 0 2.366572 9.395212 -0.054847 4 8 0 1.083373 8.432578 4.455565 5 7 0 1.115337 11.190445 5.099053 6 7 0 2.097016 10.918147 5.982106 7 7 0 2.730066 12.575627 4.579133 8 7 0 -0.484684 7.382125 6.489048 9 7 0 3.758518 4.215878 11.982159 10 6 0 3.039217 11.773525 5.629299 11 6 0 1.511162 12.175277 4.271199 12 6 0 -0.112704 10.433347 5.106643 13 6 0 -0.057034 9.194295 4.172750 14 6 0 -1.349042 8.335057 4.371639 15 6 0 -1.352182 7.108871 3.451825 16 6 0 -1.469127 7.889812 5.802131 17 6 0 -2.181897 7.279898 8.045553 18 6 0 -0.861542 7.036549 7.767930 19 6 0 2.977806 4.698300 11.269391 20 6 0 0.125556 6.445501 8.681324 21 6 0 -0.111907 6.374167 10.061044 22 6 0 0.817376 5.800564 10.912227 23 6 0 2.015286 5.290121 10.393830 24 6 0 2.267872 5.364744 9.018331 25 6 0 1.329334 5.937664 8.175092 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173928 9.306744 1.963451 28 6 0 1.281478 9.742299 0.651785 29 6 0 0.308408 10.522351 0.047121 30 6 0 -0.810995 10.873872 0.793771 31 6 0 -0.916157 10.437339 2.103753 32 1 0 3.982970 11.823847 6.155276 33 1 0 0.886159 12.564615 3.479434 34 1 0 0.931535 8.013624 5.323168 35 1 0 -2.212461 8.963234 4.133950 36 1 0 -2.731950 7.071852 8.951961 37 1 0 -1.024033 6.787072 10.479755 38 1 0 0.627628 5.751982 11.979091 39 1 0 3.196218 4.971199 8.618314 40 1 0 1.519961 5.990380 7.109043 41 1 0 1.954609 8.701577 2.407150 42 1 0 0.428274 10.844590 -0.981051 43 1 0 -1.604695 11.481729 0.373489 44 1 0 -0.937376 11.088959 4.820662 45 1 0 -0.265812 10.108332 6.137467 46 1 0 -0.463417 6.500623 3.634175 47 1 0 -2.239526 6.496789 3.633180 48 1 0 -1.354693 7.415220 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898406 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430693 3.905890 5.599209 2.832125 0.000000 6 N 5.895805 5.203395 6.231918 3.088018 1.348193 7 N 7.617029 5.371833 5.632136 4.460014 2.190068 8 N 2.554162 5.259353 7.416518 2.774402 4.358377 9 N 9.345095 12.691298 13.177729 9.032529 10.149292 10 C 7.181375 5.875944 6.198254 4.045356 2.079053 11 C 6.595175 4.062782 5.212980 3.771577 1.346074 12 C 4.082163 3.014664 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714192 3.809619 5.599396 2.948156 5.045915 16 C 1.736538 4.218833 7.161215 2.936510 4.250641 17 C 1.714008 6.320673 9.527834 4.987853 5.903049 18 C 2.541483 6.340435 8.785207 4.086974 5.318441 19 C 8.186118 11.573869 12.274892 7.997620 9.148214 20 C 3.980877 7.626935 9.489133 4.766857 6.027174 21 C 4.697982 8.715920 10.844392 6.089922 7.023106 22 C 6.071661 9.943288 11.644665 6.977588 7.933006 23 C 6.761599 10.213893 11.231653 6.782809 7.978622 24 C 6.292322 9.306444 9.928594 5.624364 7.115327 25 C 4.977393 7.985386 8.986790 4.485529 6.090937 26 C 5.255761 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027823 4.680056 29 C 7.827124 3.615584 2.348804 4.939848 5.159409 30 C 6.910547 2.342822 3.606040 4.791376 4.727201 31 C 5.590323 1.354131 4.064713 3.680789 3.696750 32 H 7.958653 6.951030 6.861243 4.774661 3.120917 33 H 6.794841 3.464477 4.972714 4.250348 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190016 35 H 2.837852 2.280415 6.220947 3.353738 4.118996 36 H 2.449670 7.229993 10.607334 6.051929 6.827102 37 H 4.422243 8.722970 11.369980 6.590881 7.274514 38 H 6.770292 10.805752 12.693019 7.999797 8.783488 39 H 7.118046 9.749386 9.771588 5.811518 7.442734 40 H 4.918927 7.365160 7.976901 3.632614 5.589674 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861002 4.504017 2.591438 5.983623 6.128567 43 H 7.348251 2.553650 4.506439 5.760762 5.460254 44 H 4.157633 2.309340 6.128250 3.357542 2.073989 45 H 3.482609 3.832949 6.766295 2.730796 2.038834 46 H 4.209659 4.649938 5.476894 2.607622 5.160694 47 H 3.466763 4.391340 6.574082 3.932589 5.952672 48 H 4.608268 3.474724 4.879405 3.345551 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407450 6.399598 0.000000 9 N 9.147766 11.213737 7.629165 0.000000 10 C 1.320563 1.357126 5.695738 9.899204 0.000000 11 C 2.202454 1.319406 5.645933 11.307588 2.083457 12 C 2.425764 3.598468 3.370366 10.045696 3.464658 13 C 3.299298 4.400737 2.971881 10.016483 4.284943 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727991 6.915273 3.170480 10.356412 6.766446 16 C 4.681942 6.409821 1.303353 8.889253 5.953005 17 C 5.983625 8.011753 2.305145 7.757166 7.300068 18 C 5.197022 7.331403 1.377311 6.860092 6.498355 19 C 8.210827 10.337950 6.484091 1.162016 9.048382 20 C 5.583636 7.822397 2.460840 5.391210 6.796478 21 C 6.493446 8.751358 3.730161 4.830019 7.663094 22 C 7.220334 9.469316 4.874547 3.508034 8.277812 23 C 7.151550 9.348808 5.086615 2.591456 8.110717 24 C 6.331520 8.480386 4.247783 3.510868 7.290610 25 C 5.495792 7.678250 2.867032 4.833140 6.592574 26 C 4.047798 4.375077 4.429343 11.356319 4.673520 27 C 4.426997 4.466426 5.190008 11.531329 4.796119 28 C 5.519062 5.054723 6.539372 12.847351 5.656075 29 C 6.211265 5.533489 7.210300 13.932695 6.339043 30 C 5.947883 5.455644 6.688420 13.798165 6.246267 31 C 4.934776 4.898441 5.362025 12.575455 5.464417 32 H 2.099310 2.149225 6.308742 9.585621 1.081598 33 H 3.231160 2.146963 6.147779 12.257576 3.143788 34 H 3.198249 4.959856 1.940036 8.170487 4.321215 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850762 8.902066 3.348495 7.711346 8.151821 37 H 6.858249 9.078434 4.070716 5.633920 8.056155 38 H 8.050602 10.283081 5.833968 3.487420 9.077147 39 H 6.597274 8.623202 4.888290 3.493157 7.431723 40 H 5.087816 7.157533 2.517926 5.648651 6.159753 41 H 4.208773 4.508560 4.934875 10.726433 4.582083 42 H 7.160703 6.261819 8.283992 14.935700 7.167752 43 H 6.743654 6.137932 7.447230 14.707748 7.019587 44 H 3.253562 3.964675 4.090117 10.980788 4.115315 45 H 2.502578 4.182253 2.757484 9.223702 3.735549 46 H 5.619886 6.927984 2.987942 9.629830 6.637203 47 H 6.623554 7.908474 3.466882 10.530173 7.726162 48 H 6.082407 6.931894 4.177894 11.320042 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200637 4.781526 4.814412 3.912116 4.671190 18 C 6.653073 4.379663 4.269476 3.668593 4.344505 19 C 10.345575 8.967803 8.932331 8.917769 9.256025 20 C 7.362027 5.360786 5.283601 4.931353 5.474617 21 C 8.355210 6.404923 6.529023 6.143690 6.764603 22 C 9.231553 7.485489 7.596219 7.341411 7.878848 23 C 9.227466 7.676944 7.631443 7.540366 7.927114 24 C 8.336140 6.830753 6.599265 6.595193 6.865330 25 C 7.360792 5.630810 5.342883 5.233302 5.556214 26 C 3.298545 2.513518 1.523521 2.534446 2.996441 27 C 3.697014 3.578311 2.531584 3.620625 3.664306 28 C 4.367184 4.718798 3.806458 4.768363 4.659543 29 C 4.692719 5.077796 4.349494 5.121801 5.099158 30 C 4.379335 4.391188 3.847979 4.419979 4.640406 31 C 3.689190 3.108520 2.562031 3.122545 3.617474 32 H 3.127793 4.450581 5.212158 6.616900 7.616003 33 H 1.081251 2.861440 3.567822 4.866345 5.897125 34 H 4.331508 2.644311 1.922164 2.491939 3.088021 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121483 5.739911 5.873738 4.948482 5.670682 37 H 8.602682 6.557147 6.819686 6.309593 7.042942 38 H 10.072287 8.348283 8.559044 8.273622 8.858615 39 H 8.581117 7.288063 6.941270 7.071717 7.207649 40 H 6.804880 5.139568 4.623181 4.606742 4.782831 41 H 3.967104 3.815766 2.721548 3.861044 3.816140 42 H 5.525350 6.125503 5.433292 6.173159 6.064323 43 H 5.038027 5.072266 4.697019 5.094320 5.353672 44 H 2.734472 1.091648 2.187360 2.820473 4.229289 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042058 4.213963 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719912 3.027773 2.501814 3.716848 1.401822 22 C 5.975461 4.404757 3.772668 2.451532 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941109 3.761870 2.452637 2.423041 25 C 4.156105 3.761265 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300163 6.765641 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125651 8.527966 7.909055 11.876575 8.756628 29 C 6.573433 8.982763 8.551637 12.922252 9.550057 30 C 5.866977 8.208798 7.960308 12.737006 9.094014 31 C 4.524784 6.846643 6.606910 11.493844 7.764301 32 H 6.732511 7.888358 6.999155 8.828247 7.084290 33 H 5.726786 7.628279 7.211461 11.266647 8.067325 34 H 2.451105 4.200380 3.185383 7.108879 3.792865 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603449 2.937839 37 H 4.826418 2.740230 2.728119 4.582708 2.161615 38 H 6.864513 5.069584 4.647754 2.671565 3.407098 39 H 6.181799 5.880669 4.631872 2.674021 3.406832 40 H 3.774985 4.030343 2.683311 4.593831 2.150248 41 H 4.889460 7.136066 6.280206 9.778163 6.913796 42 H 7.638219 10.049856 9.628576 13.940958 10.620975 43 H 6.510790 8.766362 8.659657 13.628459 9.868003 44 H 3.388301 5.143705 5.011404 9.887127 6.131577 45 H 2.546026 3.913082 3.528336 8.131799 4.476685 46 H 2.764296 4.797989 4.187320 8.566616 5.081696 47 H 2.690423 4.481698 4.391621 9.421615 5.574944 48 H 3.434131 5.704592 5.400961 10.235588 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037591 9.080596 9.038034 7.930067 6.717727 27 C 8.707721 9.617746 9.376164 8.155208 7.068192 28 C 10.090590 11.001334 10.736285 9.493948 8.430759 29 C 10.847246 11.857691 11.719388 10.531999 9.387521 30 C 10.325620 11.435611 11.459812 10.366933 9.134061 31 C 8.970767 10.104159 10.188847 9.147713 7.883556 32 H 7.856338 8.302379 8.032851 7.270396 6.765248 33 H 9.090400 10.050051 10.099607 9.188398 8.134008 34 H 5.120943 6.012341 5.856927 4.738838 3.549834 35 H 6.800444 8.070157 8.399506 7.541863 6.166783 36 H 2.929411 4.249297 5.271602 5.283639 4.287649 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262531 9.057898 8.684974 7.412172 6.426456 42 H 11.924946 12.924537 12.757690 11.549912 10.427118 43 H 11.052797 12.215034 12.322642 11.275973 10.010504 44 H 7.097342 8.255510 8.567669 7.788497 6.551795 45 H 5.418684 6.521388 6.821671 6.100866 4.908246 46 H 6.437717 7.422975 7.300837 6.143231 4.914347 47 H 6.771945 7.925522 8.078729 7.113228 5.803305 48 H 7.827888 8.929391 8.929061 7.816115 6.534955 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649031 5.638965 6.474513 7.246092 7.254674 33 H 3.121887 3.604822 4.014642 4.035518 3.598852 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295113 8.312034 9.598533 10.022270 9.203342 37 H 8.338213 9.149165 10.518448 11.160983 10.515018 38 H 10.059372 10.641797 12.027387 12.854191 12.386072 39 H 8.155165 8.195964 9.481309 10.612261 10.588805 40 H 5.896999 6.131487 7.471945 8.478052 8.316521 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910840 4.965855 4.034611 45 H 3.459109 4.487517 5.711462 6.131350 5.425713 46 H 3.320584 3.653291 4.737909 5.443984 5.226282 47 H 4.006246 4.726047 5.640881 5.962964 5.409419 48 H 2.663621 3.188241 3.928234 4.239075 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506819 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951914 4.910492 0.000000 35 H 2.824020 7.117038 4.795809 3.492952 0.000000 36 H 7.843569 8.688674 8.556267 5.241774 5.201964 37 H 9.137477 8.315064 9.275415 5.649696 6.813023 38 H 11.038938 9.057742 10.896007 7.036241 8.940050 39 H 9.446154 7.324228 9.455391 5.024254 8.080822 40 H 7.124819 6.403548 7.536334 2.762084 5.623168 41 H 3.368415 5.283112 4.149029 3.165931 4.518272 42 H 3.389596 8.032557 4.802506 6.928984 6.056089 43 H 2.135099 8.047864 4.126002 6.554353 4.566537 44 H 2.794039 5.150831 2.702172 3.633597 2.572182 45 H 4.099029 4.582080 3.798092 2.546473 3.019068 46 H 4.247929 7.379907 6.214282 2.662285 3.061599 47 H 4.429266 8.570763 6.827303 3.900318 2.516914 48 H 3.068386 7.874461 5.718099 3.756731 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309162 0.000000 38 H 4.710874 2.459147 0.000000 39 H 6.298193 4.957104 4.301407 0.000000 40 H 4.758642 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815020 10.103615 7.350909 5.444934 42 H 11.085364 12.244293 13.926223 11.589048 9.497618 43 H 9.711226 11.158565 13.134050 11.550450 9.235046 44 H 6.035336 7.109084 9.065080 8.302756 6.104974 45 H 4.819069 5.519160 7.341702 6.673110 4.592437 46 H 5.809595 6.874467 8.449169 6.369749 4.033465 47 H 5.372393 6.959689 8.856045 7.531686 5.145077 48 H 6.701137 8.108012 9.919669 8.081812 5.695770 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965282 4.514081 0.000000 45 H 4.563386 7.190071 6.074723 1.773867 0.000000 46 H 3.492368 6.400428 6.061848 4.762901 4.395575 47 H 4.894386 6.878348 5.989844 4.918713 4.817701 48 H 3.550523 5.137171 4.551638 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213412694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000008 0.000005 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000115 -0.000001047 -0.000000772 2 9 -0.000000040 -0.000000211 -0.000000152 3 9 0.000000950 0.000001375 0.000000563 4 8 0.000000223 0.000000348 0.000000170 5 7 -0.000000644 0.000000162 0.000000646 6 7 -0.000000760 0.000000433 0.000000679 7 7 -0.000000755 0.000000776 0.000001186 8 7 0.000000079 -0.000000355 -0.000000376 9 7 -0.000000278 -0.000000079 0.000000050 10 6 -0.000000926 0.000000702 0.000001039 11 6 -0.000000715 0.000000475 0.000000843 12 6 -0.000000413 -0.000000033 0.000000216 13 6 0.000000105 0.000000072 0.000000015 14 6 0.000000265 -0.000000278 -0.000000390 15 6 0.000000818 -0.000000122 -0.000000570 16 6 0.000000133 -0.000000529 -0.000000469 17 6 -0.000000268 -0.000001074 -0.000000717 18 6 -0.000000110 -0.000000647 -0.000000519 19 6 -0.000000158 -0.000000242 0.000000038 20 6 -0.000000145 -0.000000560 -0.000000331 21 6 -0.000000420 -0.000000803 -0.000000411 22 6 -0.000000491 -0.000000699 -0.000000305 23 6 -0.000000216 -0.000000302 -0.000000138 24 6 0.000000100 -0.000000031 -0.000000105 25 6 0.000000100 -0.000000167 -0.000000216 26 6 0.000000288 0.000000353 0.000000116 27 6 0.000000537 0.000000759 0.000000298 28 6 0.000000706 0.000000986 0.000000397 29 6 0.000000626 0.000000823 0.000000296 30 6 0.000000375 0.000000418 0.000000114 31 6 0.000000222 0.000000179 0.000000027 32 1 -0.000001044 0.000000857 0.000001267 33 1 -0.000000672 0.000000467 0.000000688 34 1 0.000000169 0.000000175 0.000000032 35 1 0.000000155 -0.000000483 -0.000000483 36 1 -0.000000358 -0.000001350 -0.000000886 37 1 -0.000000608 -0.000001136 -0.000000559 38 1 -0.000000661 -0.000000930 -0.000000353 39 1 0.000000280 0.000000272 0.000000065 40 1 0.000000319 0.000000071 -0.000000137 41 1 0.000000605 0.000000890 0.000000370 42 1 0.000000761 0.000001012 0.000000372 43 1 0.000000302 0.000000271 0.000000038 44 1 -0.000000556 -0.000000242 0.000000120 45 1 -0.000000557 -0.000000247 0.000000112 46 1 0.000000922 0.000000064 -0.000000476 47 1 0.000000923 -0.000000397 -0.000000863 48 1 0.000000947 0.000000023 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000018 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 53 DE= -4.55D-12 DEPred=-1.64D-11 R= 2.77D-01 Trust test= 2.77D-01 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00225 0.00258 0.00303 0.00351 0.00771 Eigenvalues --- 0.00916 0.00996 0.01352 0.01530 0.01642 Eigenvalues --- 0.01804 0.01884 0.02042 0.02073 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02185 0.02193 Eigenvalues --- 0.02207 0.02213 0.02219 0.02235 0.02244 Eigenvalues --- 0.02252 0.02262 0.02271 0.02275 0.02399 Eigenvalues --- 0.02424 0.02492 0.02773 0.03152 0.04463 Eigenvalues --- 0.04719 0.04865 0.05186 0.05445 0.05566 Eigenvalues --- 0.05621 0.06015 0.06497 0.06915 0.07298 Eigenvalues --- 0.07650 0.08340 0.08863 0.09628 0.12707 Eigenvalues --- 0.14936 0.15565 0.15782 0.15925 0.15950 Eigenvalues --- 0.15986 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16014 0.16111 0.16133 0.16739 0.18777 Eigenvalues --- 0.19224 0.19793 0.21099 0.21730 0.21979 Eigenvalues --- 0.22236 0.22929 0.23005 0.23476 0.23718 Eigenvalues --- 0.23886 0.24460 0.24672 0.24923 0.24962 Eigenvalues --- 0.25058 0.25123 0.25291 0.25839 0.26741 Eigenvalues --- 0.28079 0.29272 0.30284 0.30558 0.31418 Eigenvalues --- 0.33279 0.33452 0.34005 0.34455 0.34518 Eigenvalues --- 0.34614 0.34711 0.34802 0.35236 0.35342 Eigenvalues --- 0.35422 0.35455 0.35471 0.35505 0.35511 Eigenvalues --- 0.35767 0.35955 0.35977 0.36148 0.36572 Eigenvalues --- 0.39064 0.39619 0.41049 0.41894 0.42443 Eigenvalues --- 0.43202 0.44504 0.45443 0.45573 0.46603 Eigenvalues --- 0.46974 0.47066 0.47472 0.47631 0.47948 Eigenvalues --- 0.48161 0.48763 0.49756 0.50879 0.52178 Eigenvalues --- 0.52768 0.53887 0.54613 0.56245 0.59452 Eigenvalues --- 0.63389 0.65388 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.98001711D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25410889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 -0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00000 -0.00000 3.11787 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13879 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0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.559609D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972958 6.685673 2 9 0 -2.018489 10.802734 2.800189 3 9 0 2.366568 9.395205 -0.054850 4 8 0 1.083372 8.432578 4.455565 5 7 0 1.115340 11.190444 5.099053 6 7 0 2.097017 10.918147 5.982109 7 7 0 2.730074 12.575621 4.579132 8 7 0 -0.484684 7.382129 6.489049 9 7 0 3.758521 4.215884 11.982159 10 6 0 3.039221 11.773521 5.629301 11 6 0 1.511170 12.175272 4.271196 12 6 0 -0.112703 10.433349 5.106642 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349043 8.335060 4.371640 15 6 0 -1.352186 7.108874 3.451826 16 6 0 -1.469128 7.889814 5.802132 17 6 0 -2.181899 7.279894 8.045552 18 6 0 -0.861543 7.036548 7.767930 19 6 0 2.977808 4.698304 11.269391 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111914 6.374155 10.061043 22 6 0 0.817370 5.800553 10.912226 23 6 0 2.015287 5.290124 10.393831 24 6 0 2.267879 5.364759 9.018332 25 6 0 1.329340 5.937678 8.175094 26 6 0 0.056483 9.651384 2.723854 27 6 0 1.173925 9.306742 1.963450 28 6 0 1.281475 9.742295 0.651783 29 6 0 0.308406 10.522349 0.047120 30 6 0 -0.810996 10.873872 0.793771 31 6 0 -0.916157 10.437340 2.103753 32 1 0 3.982972 11.823842 6.155280 33 1 0 0.886170 12.564609 3.479428 34 1 0 0.931534 8.013625 5.323169 35 1 0 -2.212462 8.963238 4.133952 36 1 0 -2.731953 7.071845 8.951959 37 1 0 -1.024045 6.787049 10.479753 38 1 0 0.627618 5.751962 11.979089 39 1 0 3.196230 4.971225 8.618317 40 1 0 1.519971 5.990403 7.109046 41 1 0 1.954606 8.701573 2.407149 42 1 0 0.428272 10.844587 -0.981052 43 1 0 -1.604695 11.481730 0.373490 44 1 0 -0.937374 11.088963 4.820662 45 1 0 -0.265811 10.108335 6.137467 46 1 0 -0.463421 6.500625 3.634176 47 1 0 -2.239530 6.496793 3.633182 48 1 0 -1.354697 7.415223 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641970 4.240219 4.787179 0.000000 5 N 5.430698 3.905890 5.599211 2.832124 0.000000 6 N 5.895809 5.203395 6.231924 3.088019 1.348193 7 N 7.617035 5.371836 5.632137 4.460011 2.190068 8 N 2.554162 5.259353 7.416517 2.774401 4.358375 9 N 9.345096 12.691297 13.177727 9.032528 10.149288 10 C 7.181379 5.875945 6.198259 4.045356 2.079052 11 C 6.595181 4.062784 5.212979 3.771573 1.346074 12 C 4.082168 3.014663 5.819409 2.420244 1.442685 13 C 4.030383 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875669 2.435815 3.841293 15 C 3.714189 3.809619 5.599394 2.948156 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320676 9.527833 4.987854 5.903054 18 C 2.541483 6.340437 8.785206 4.086974 5.318442 19 C 8.186118 11.573869 12.274890 7.997619 9.148210 20 C 3.980877 7.626936 9.489132 4.766857 6.027174 21 C 4.697981 8.715925 10.844395 6.089926 7.023114 22 C 6.071661 9.943292 11.644667 6.977591 7.933013 23 C 6.761599 10.213893 11.231652 6.782808 7.978619 24 C 6.292323 9.306440 9.928589 5.624359 7.115315 25 C 4.977393 7.985383 8.986785 4.485524 6.090926 26 C 5.255762 2.374225 3.622611 2.353468 3.021830 27 C 6.417353 3.623484 2.346008 2.642537 3.658384 28 C 7.585749 4.077983 1.340607 4.027823 4.680058 29 C 7.827125 3.615584 2.348804 4.939848 5.159410 30 C 6.910549 2.342822 3.606040 4.791376 4.727202 31 C 5.590325 1.354131 4.064713 3.680789 3.696751 32 H 7.958656 6.951031 6.861250 4.774661 3.120917 33 H 6.794849 3.464479 4.972707 4.250342 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190015 35 H 2.837853 2.280416 6.220946 3.353738 4.118997 36 H 2.449669 7.229996 10.607333 6.051930 6.827108 37 H 4.422243 8.722978 11.369986 6.590888 7.274530 38 H 6.770291 10.805757 12.693023 7.999801 8.783499 39 H 7.118047 9.749380 9.771579 5.811509 7.442715 40 H 4.918928 7.365153 7.976892 3.632603 5.589654 41 H 6.558010 4.511634 2.590806 2.242190 3.761010 42 H 8.861003 4.504017 2.591438 5.983623 6.128569 43 H 7.348253 2.553651 4.506439 5.760762 5.460255 44 H 4.157640 2.309339 6.128251 3.357542 2.073990 45 H 3.482615 3.832949 6.766296 2.730796 2.038834 46 H 4.209655 4.649938 5.476892 2.607622 5.160693 47 H 3.466758 4.391340 6.574079 3.932589 5.952671 48 H 4.608265 3.474724 4.879402 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407447 6.399595 0.000000 9 N 9.147761 11.213729 7.629165 0.000000 10 C 1.320563 1.357126 5.695735 9.899196 0.000000 11 C 2.202454 1.319406 5.645931 11.307582 2.083457 12 C 2.425764 3.598468 3.370366 10.045695 3.464658 13 C 3.299299 4.400736 2.971881 10.016483 4.284943 14 C 4.597964 5.887665 2.477623 10.048623 5.715031 15 C 5.727992 6.915272 3.170481 10.356414 6.766446 16 C 4.681942 6.409821 1.303353 8.889253 5.953004 17 C 5.983628 8.011758 2.305145 7.757166 7.300072 18 C 5.197023 7.331403 1.377311 6.860092 6.498354 19 C 8.210822 10.337943 6.484091 1.162016 9.048375 20 C 5.583635 7.822395 2.460840 5.391210 6.796476 21 C 6.493453 8.751367 3.730162 4.830019 7.663102 22 C 7.220340 9.469322 4.874548 3.508034 8.277817 23 C 7.151546 9.348803 5.086615 2.591456 8.110711 24 C 6.331506 8.480369 4.247783 3.510869 7.290593 25 C 5.495779 7.678235 2.867031 4.833140 6.592558 26 C 4.047801 4.375078 4.429343 11.356318 4.673523 27 C 4.427002 4.466426 5.190007 11.531328 4.796123 28 C 5.519067 5.054724 6.539372 12.847350 5.656079 29 C 6.211270 5.533492 7.210300 13.932694 6.339047 30 C 5.947886 5.455647 6.688419 13.798164 6.246270 31 C 4.934778 4.898443 5.362025 12.575454 5.464420 32 H 2.099310 2.149225 6.308738 9.585610 1.081598 33 H 3.231160 2.146964 6.147777 12.257571 3.143788 34 H 3.198249 4.959853 1.940036 8.170487 4.321213 35 H 5.080252 6.138091 3.321386 10.944605 6.141167 36 H 6.850766 8.902073 3.348495 7.711347 8.151826 37 H 6.858265 9.078452 4.070718 5.633920 8.056172 38 H 8.050613 10.283093 5.833969 3.487420 9.077159 39 H 6.597253 8.623175 4.888289 3.493157 7.431696 40 H 5.087792 7.157507 2.517924 5.648651 6.159726 41 H 4.208779 4.508559 4.934874 10.726432 4.582087 42 H 7.160707 6.261822 8.283992 14.935699 7.167757 43 H 6.743657 6.137935 7.447230 14.707747 7.019591 44 H 3.253561 3.964677 4.090118 10.980787 4.115315 45 H 2.502576 4.182253 2.757483 9.223701 3.735548 46 H 5.619887 6.927981 2.987943 9.629832 6.637203 47 H 6.623554 7.908473 3.466884 10.530175 7.726161 48 H 6.082408 6.931892 4.177895 11.320044 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520032 1.502987 2.479412 17 C 7.200643 4.781532 4.814414 3.912116 4.671188 18 C 6.653075 4.379666 4.269476 3.668593 4.344505 19 C 10.345570 8.967802 8.932330 8.917769 9.256026 20 C 7.362026 5.360788 5.283602 4.931353 5.474617 21 C 8.355219 6.404931 6.529027 6.143691 6.764602 22 C 9.231559 7.485495 7.596223 7.341412 7.878848 23 C 9.227462 7.676944 7.631443 7.540367 7.927115 24 C 8.336127 6.830746 6.599261 6.595192 6.865333 25 C 7.360779 5.630803 5.342879 5.233301 5.556216 26 C 3.298544 2.513518 1.523521 2.534445 2.996440 27 C 3.697011 3.578312 2.531584 3.620624 3.664304 28 C 4.367182 4.718798 3.806458 4.768362 4.659541 29 C 4.692719 5.077796 4.349494 5.121801 5.099156 30 C 4.379336 4.391189 3.847979 4.419979 4.640405 31 C 3.689191 3.108520 2.562030 3.122545 3.617473 32 H 3.127792 4.450581 5.212158 6.616900 7.616003 33 H 1.081251 2.861440 3.567820 4.866344 5.897122 34 H 4.331505 2.644311 1.922164 2.491939 3.088021 35 H 4.919495 2.741595 2.168124 1.093890 2.155003 36 H 8.121490 5.739917 5.873740 4.948482 5.670679 37 H 8.602700 6.557161 6.819694 6.309596 7.042940 38 H 10.072298 8.348292 8.559050 8.273624 8.858614 39 H 8.581095 7.288052 6.941262 7.071715 7.207653 40 H 6.804857 5.139554 4.623171 4.606740 4.782836 41 H 3.967101 3.815767 2.721548 3.861043 3.816138 42 H 5.525350 6.125503 5.433292 6.173159 6.064321 43 H 5.038028 5.072266 4.697019 5.094320 5.353671 44 H 2.734474 1.091648 2.187361 2.820474 4.229290 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042055 4.213963 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171984 1.093121 48 H 5.861900 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241378 5.755245 10.300163 6.765642 27 C 4.871231 7.236135 6.556593 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756628 29 C 6.573433 8.982764 8.551637 12.922251 9.550057 30 C 5.866977 8.208800 7.960309 12.737006 9.094014 31 C 4.524784 6.846645 6.606911 11.493843 7.764302 32 H 6.732510 7.888361 6.999154 8.828238 7.084286 33 H 5.726786 7.628286 7.211464 11.266642 8.067325 34 H 2.451104 4.200381 3.185383 7.108878 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280206 9.778162 6.913795 42 H 7.638219 10.049856 9.628576 13.940957 10.620975 43 H 6.510791 8.766364 8.659658 13.628459 9.868003 44 H 3.388303 5.143711 5.011407 9.887127 6.131579 45 H 2.546027 3.913088 3.528339 8.131798 4.476687 46 H 2.764295 4.797986 4.187319 8.566617 5.081696 47 H 2.690423 4.481694 4.391621 9.421618 5.574944 48 H 3.434131 5.704590 5.400961 10.235590 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037595 9.080599 9.038033 7.930062 6.717723 27 C 8.707724 9.617748 9.376163 8.155203 7.068187 28 C 10.090593 11.001337 10.736284 9.493944 8.430754 29 C 10.847250 11.857694 11.719387 10.531995 9.387517 30 C 10.325624 11.435614 11.459811 10.366929 9.134057 31 C 8.970772 10.104162 10.188846 9.147709 7.883552 32 H 7.856345 8.302384 8.032843 7.270377 6.765231 33 H 9.090409 10.050058 10.099604 9.188385 8.133996 34 H 5.120947 6.012344 5.856927 4.738834 3.549829 35 H 6.800446 8.070158 8.399507 7.541862 6.166782 36 H 2.929410 4.249296 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262534 9.057900 8.684973 7.412167 6.426451 42 H 11.924950 12.924540 12.757689 11.549907 10.427113 43 H 11.052801 12.215037 12.322642 11.275969 10.010500 44 H 7.097351 8.255516 8.567669 7.788491 6.551789 45 H 5.418693 6.521394 6.821671 6.100859 4.908239 46 H 6.437715 7.422973 7.300838 6.143234 4.914350 47 H 6.771942 7.925520 8.078731 7.113233 5.803310 48 H 7.827887 8.929391 8.929062 7.816117 6.534957 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649033 5.638970 6.474520 7.246098 7.254679 33 H 3.121883 3.604815 4.014635 4.035514 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295114 8.312034 9.598533 10.022271 9.203343 37 H 8.338220 9.149172 10.518455 11.160990 10.515025 38 H 10.059377 10.641802 12.027391 12.854196 12.386078 39 H 8.155158 8.195955 9.481301 10.612253 10.588798 40 H 5.896990 6.131478 7.471936 8.478044 8.316513 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910840 4.965855 4.034611 45 H 3.459109 4.487517 5.711463 6.131350 5.425713 46 H 3.320583 3.653289 4.737907 5.443983 5.226280 47 H 4.006246 4.726045 5.640878 5.962962 5.409417 48 H 2.663620 3.188239 3.928232 4.239073 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506822 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951913 4.910488 0.000000 35 H 2.824021 7.117038 4.795810 3.492952 0.000000 36 H 7.843571 8.688677 8.556276 5.241775 5.201964 37 H 9.137485 8.315081 9.275433 5.649702 6.813026 38 H 11.038943 9.057753 10.896019 7.036246 8.940051 39 H 9.446147 7.324198 9.455371 5.024246 8.080820 40 H 7.124811 6.403519 7.536313 2.762073 5.623166 41 H 3.368415 5.283117 4.149022 3.165931 4.518271 42 H 3.389596 8.032563 4.802502 6.928984 6.056089 43 H 2.135099 8.047868 4.126002 6.554353 4.566537 44 H 2.794039 5.150831 2.702175 3.633597 2.572183 45 H 4.099029 4.582079 3.798093 2.546473 3.019067 46 H 4.247928 7.379907 6.214278 2.662286 3.061599 47 H 4.429265 8.570763 6.827301 3.900318 2.516914 48 H 3.068385 7.874462 5.718095 3.756731 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309158 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815027 10.103620 7.350901 5.444924 42 H 11.085365 12.244300 13.926228 11.589041 9.497610 43 H 9.711228 11.158572 13.134055 11.550443 9.235039 44 H 6.035343 7.109098 9.065090 8.302745 6.104962 45 H 4.819076 5.519176 7.341713 6.673098 4.592423 46 H 5.809591 6.874464 8.449167 6.369754 4.033472 47 H 5.372388 6.959683 8.856041 7.531694 5.145086 48 H 6.701134 8.108010 9.919668 8.081815 5.695774 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965282 4.514081 0.000000 45 H 4.563387 7.190072 6.074723 1.773867 0.000000 46 H 3.492366 6.400426 6.061848 4.762901 4.395576 47 H 4.894384 6.878346 5.989842 4.918714 4.817701 48 H 3.550521 5.137168 4.551637 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213275431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000006 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3101 754. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 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 -0.000000184 -0.000001051 -0.000000769 2 9 -0.000000069 -0.000000205 -0.000000148 3 9 0.000000964 0.000001383 0.000000557 4 8 0.000000260 0.000000327 0.000000141 5 7 -0.000000600 0.000000070 0.000000796 6 7 -0.000000766 0.000000523 0.000000542 7 7 -0.000000604 0.000000800 0.000001287 8 7 -0.000000041 -0.000000316 -0.000000477 9 7 -0.000000293 -0.000000075 0.000000032 10 6 -0.000000941 0.000000642 0.000001067 11 6 -0.000000917 0.000000425 0.000000810 12 6 -0.000000311 -0.000000055 0.000000179 13 6 0.000000053 0.000000154 0.000000024 14 6 0.000000275 -0.000000282 -0.000000401 15 6 0.000000808 -0.000000159 -0.000000547 16 6 0.000000299 -0.000000629 -0.000000386 17 6 -0.000000307 -0.000001014 -0.000000704 18 6 -0.000000086 -0.000000653 -0.000000599 19 6 -0.000000327 -0.000000135 -0.000000110 20 6 -0.000000127 -0.000000564 -0.000000270 21 6 -0.000000407 -0.000000826 -0.000000366 22 6 -0.000000278 -0.000000762 -0.000000375 23 6 -0.000000196 -0.000000326 -0.000000056 24 6 0.000000044 -0.000000064 0.000000057 25 6 0.000000185 -0.000000200 -0.000000232 26 6 0.000000318 0.000000321 0.000000120 27 6 0.000000538 0.000000754 0.000000316 28 6 0.000000675 0.000000994 0.000000413 29 6 0.000000654 0.000000817 0.000000279 30 6 0.000000364 0.000000413 0.000000120 31 6 0.000000233 0.000000193 0.000000008 32 1 -0.000001032 0.000000864 0.000001263 33 1 -0.000000709 0.000000518 0.000000641 34 1 0.000000166 0.000000183 0.000000057 35 1 0.000000154 -0.000000471 -0.000000475 36 1 -0.000000346 -0.000001348 -0.000000853 37 1 -0.000000610 -0.000001094 -0.000000569 38 1 -0.000000653 -0.000000895 -0.000000396 39 1 0.000000225 0.000000264 0.000000065 40 1 0.000000285 0.000000052 -0.000000138 41 1 0.000000605 0.000000905 0.000000369 42 1 0.000000764 0.000001013 0.000000375 43 1 0.000000295 0.000000272 0.000000040 44 1 -0.000000558 -0.000000229 0.000000092 45 1 -0.000000581 -0.000000242 0.000000105 46 1 0.000000908 0.000000081 -0.000000492 47 1 0.000000923 -0.000000396 -0.000000864 48 1 0.000000949 0.000000024 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000050 Search for a local minimum. Step number 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 54 Trust test= 0.00D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00233 0.00266 0.00309 0.00369 0.00772 Eigenvalues --- 0.00917 0.00987 0.01392 0.01510 0.01645 Eigenvalues --- 0.01805 0.01886 0.02042 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02186 0.02193 Eigenvalues --- 0.02205 0.02212 0.02219 0.02236 0.02243 Eigenvalues --- 0.02253 0.02261 0.02272 0.02278 0.02392 Eigenvalues --- 0.02443 0.02493 0.02772 0.03166 0.04470 Eigenvalues --- 0.04720 0.04937 0.05184 0.05432 0.05566 Eigenvalues --- 0.05623 0.05990 0.06488 0.06909 0.07182 Eigenvalues --- 0.07575 0.08335 0.08869 0.09628 0.12706 Eigenvalues --- 0.14920 0.15520 0.15821 0.15923 0.15936 Eigenvalues --- 0.15987 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16015 0.16113 0.16133 0.16748 0.18757 Eigenvalues --- 0.19242 0.19714 0.21168 0.21951 0.22042 Eigenvalues --- 0.22253 0.22960 0.22982 0.23501 0.23708 Eigenvalues --- 0.23883 0.24414 0.24667 0.24909 0.24964 Eigenvalues --- 0.25056 0.25129 0.25286 0.25840 0.26739 Eigenvalues --- 0.28076 0.29280 0.30247 0.30592 0.31306 Eigenvalues --- 0.33257 0.33522 0.34019 0.34452 0.34518 Eigenvalues --- 0.34611 0.34712 0.34801 0.35202 0.35341 Eigenvalues --- 0.35422 0.35460 0.35471 0.35506 0.35511 Eigenvalues --- 0.35760 0.35970 0.35984 0.36150 0.36596 Eigenvalues --- 0.39076 0.39659 0.40946 0.41850 0.42477 Eigenvalues --- 0.43285 0.44495 0.45518 0.45652 0.46620 Eigenvalues --- 0.46947 0.47056 0.47466 0.47566 0.47861 Eigenvalues --- 0.48158 0.48735 0.49754 0.50708 0.51879 Eigenvalues --- 0.53017 0.53908 0.54627 0.56255 0.59477 Eigenvalues --- 0.63571 0.65661 1.26581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.88126539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32507256D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.592512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972967 6.685673 2 9 0 -2.018492 10.802722 2.800186 3 9 0 2.366580 9.395225 -0.054844 4 8 0 1.083377 8.432580 4.455566 5 7 0 1.115329 11.190448 5.099055 6 7 0 2.097013 10.918149 5.982102 7 7 0 2.730046 12.575648 4.579144 8 7 0 -0.484681 7.382118 6.489044 9 7 0 3.758511 4.215865 11.982158 10 6 0 3.039206 11.773537 5.629301 11 6 0 1.511144 12.175292 4.271209 12 6 0 -0.112709 10.433345 5.106643 13 6 0 -0.057032 9.194293 4.172750 14 6 0 -1.349038 8.335051 4.371636 15 6 0 -1.352170 7.108863 3.451822 16 6 0 -1.469124 7.889807 5.802127 17 6 0 -2.181892 7.279906 8.045554 18 6 0 -0.861539 7.036549 7.767928 19 6 0 2.977801 4.698289 11.269390 20 6 0 0.125557 6.445499 8.681323 21 6 0 -0.111888 6.374205 10.061048 22 6 0 0.817393 5.800599 10.912231 23 6 0 2.015282 5.290113 10.393829 24 6 0 2.267851 5.364697 9.018324 25 6 0 1.329316 5.937621 8.175085 26 6 0 0.056487 9.651384 2.723854 27 6 0 1.173933 9.306750 1.963452 28 6 0 1.281484 9.742307 0.651787 29 6 0 0.308411 10.522355 0.047123 30 6 0 -0.810995 10.873871 0.793770 31 6 0 -0.916157 10.437336 2.103752 32 1 0 3.982960 11.823860 6.155275 33 1 0 0.886136 12.564633 3.479450 34 1 0 0.931539 8.013624 5.323168 35 1 0 -2.212459 8.963224 4.133943 36 1 0 -2.731943 7.071863 8.951964 37 1 0 -1.023997 6.787145 10.479761 38 1 0 0.627659 5.752048 11.979099 39 1 0 3.196182 4.971119 8.618304 40 1 0 1.519928 5.990307 7.109032 41 1 0 1.954616 8.701586 2.407152 42 1 0 0.428278 10.844596 -0.981049 43 1 0 -1.604697 11.481724 0.373489 44 1 0 -0.937383 11.088953 4.820661 45 1 0 -0.265817 10.108328 6.137467 46 1 0 -0.463404 6.500617 3.634178 47 1 0 -2.239514 6.496780 3.633174 48 1 0 -1.354676 7.415212 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898398 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641966 4.240218 4.787180 0.000000 5 N 5.430680 3.905888 5.599208 2.832126 0.000000 6 N 5.895796 5.203393 6.231908 3.088013 1.348192 7 N 7.617016 5.371832 5.632144 4.460023 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358381 9 N 9.345094 12.691299 13.177734 9.032531 10.149302 10 C 7.181364 5.875942 6.198249 4.045358 2.079052 11 C 6.595161 4.062781 5.212992 3.771587 1.346074 12 C 4.082151 3.014663 5.819408 2.420245 1.442685 13 C 4.030376 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875671 2.435815 3.841293 15 C 3.714200 3.809621 5.599399 2.948155 5.045915 16 C 1.736538 4.218831 7.161217 2.936510 4.250640 17 C 1.714008 6.320667 9.527834 4.987851 5.903039 18 C 2.541483 6.340432 8.785208 4.086973 5.318437 19 C 8.186116 11.573870 12.274896 7.997623 9.148222 20 C 3.980877 7.626934 9.489135 4.766858 6.027174 21 C 4.697982 8.715907 10.844383 6.089910 7.023079 22 C 6.071661 9.943278 11.644658 6.977579 7.932986 23 C 6.761597 10.213894 11.231657 6.782811 7.978628 24 C 6.292320 9.306455 9.928609 5.624380 7.115361 25 C 4.977391 7.985398 8.986806 4.485547 6.090973 26 C 5.255757 2.374225 3.622611 2.353468 3.021828 27 C 6.417352 3.623484 2.346008 2.642538 3.658382 28 C 7.585748 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939849 5.159407 30 C 6.910543 2.342822 3.606040 4.791377 4.727200 31 C 5.590318 1.354131 4.064713 3.680789 3.696748 32 H 7.958643 6.951027 6.861234 4.774660 3.120917 33 H 6.794825 3.464476 4.972736 4.250361 2.136360 34 H 4.125039 4.779874 5.735083 0.975352 3.190018 35 H 2.837852 2.280414 6.220946 3.353738 4.118997 36 H 2.449671 7.229986 10.607334 6.051927 6.827090 37 H 4.422244 8.722944 11.369960 6.590858 7.274462 38 H 6.770293 10.805734 12.693005 7.999781 8.783452 39 H 7.118044 9.749407 9.771614 5.811544 7.442790 40 H 4.918924 7.365183 7.976930 3.632652 5.589739 41 H 6.558010 4.511634 2.590806 2.242191 3.761008 42 H 8.861000 4.504018 2.591438 5.983624 6.128565 43 H 7.348245 2.553650 4.506439 5.760762 5.460252 44 H 4.157618 2.309339 6.128249 3.357542 2.073989 45 H 3.482595 3.832949 6.766295 2.730797 2.038835 46 H 4.209664 4.649941 5.476902 2.607621 5.160695 47 H 3.466776 4.391340 6.574083 3.932589 5.952672 48 H 4.608276 3.474729 4.879404 3.345546 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407454 6.399605 0.000000 9 N 9.147779 11.213756 7.629164 0.000000 10 C 1.320563 1.357126 5.695745 9.899223 0.000000 11 C 2.202454 1.319406 5.645939 11.307602 2.083457 12 C 2.425764 3.598468 3.370368 10.045701 3.464658 13 C 3.299294 4.400741 2.971882 10.016486 4.284943 14 C 4.597963 5.887669 2.477622 10.048622 5.715032 15 C 5.727987 6.915279 3.170476 10.356405 6.766445 16 C 4.681941 6.409822 1.303353 8.889252 5.953005 17 C 5.983617 8.011743 2.305145 7.757164 7.300060 18 C 5.197021 7.331402 1.377311 6.860091 6.498354 19 C 8.210838 10.337967 6.484090 1.162016 9.048399 20 C 5.583639 7.822401 2.460840 5.391209 6.796483 21 C 6.493418 8.751329 3.730158 4.830019 7.663065 22 C 7.220313 9.469294 4.874545 3.508034 8.277790 23 C 7.151560 9.348822 5.086615 2.591456 8.110730 24 C 6.331561 8.480434 4.247786 3.510868 7.290659 25 C 5.495835 7.678297 2.867036 4.833139 6.592622 26 C 4.047792 4.375082 4.429344 11.356322 4.673518 27 C 4.426989 4.466433 5.190009 11.531333 4.796116 28 C 5.519054 5.054730 6.539373 12.847356 5.656070 29 C 6.211258 5.533493 7.210301 13.932698 6.339039 30 C 5.947878 5.455646 6.688420 13.798168 6.246263 31 C 4.934771 4.898443 5.362025 12.575457 5.464414 32 H 2.099309 2.149225 6.308748 9.585642 1.081598 33 H 3.231160 2.146964 6.147785 12.257590 3.143788 34 H 3.198248 4.959865 1.940038 8.170489 4.321218 35 H 5.080253 6.138092 3.321387 10.944605 6.141168 36 H 6.850753 8.902052 3.348495 7.711342 8.151810 37 H 6.858195 9.078375 4.070709 5.633921 8.056097 38 H 8.050564 10.283039 5.833964 3.487420 9.077105 39 H 6.597340 8.623280 4.888294 3.493156 7.431802 40 H 5.087890 7.157614 2.517932 5.648651 6.159835 41 H 4.208764 4.508570 4.934877 10.726438 4.582081 42 H 7.160695 6.261823 8.283993 14.935705 7.167747 43 H 6.743650 6.137932 7.447229 14.707751 7.019584 44 H 3.253564 3.964673 4.090119 10.980793 4.115315 45 H 2.502581 4.182252 2.757487 9.223707 3.735550 46 H 5.619881 6.927993 2.987935 9.629820 6.637204 47 H 6.623551 7.908478 3.466880 10.530167 7.726162 48 H 6.082400 6.931898 4.177890 11.320034 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789382 2.543930 1.564331 0.000000 15 C 5.876960 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520031 1.502987 2.479412 17 C 7.200625 4.781516 4.814408 3.912117 4.671195 18 C 6.653071 4.379659 4.269473 3.668592 4.344505 19 C 10.345588 8.967807 8.932333 8.917768 9.256019 20 C 7.362029 5.360785 5.283601 4.931353 5.474615 21 C 8.355183 6.404901 6.529010 6.143685 6.764605 22 C 9.231532 7.485472 7.596209 7.341407 7.878849 23 C 9.227477 7.676948 7.631444 7.540366 7.927109 24 C 8.336181 6.830777 6.599279 6.595196 6.865320 25 C 7.360832 5.630836 5.342899 5.233305 5.556203 26 C 3.298552 2.513518 1.523521 2.534446 2.996442 27 C 3.697024 3.578311 2.531584 3.620625 3.664308 28 C 4.367194 4.718797 3.806458 4.768363 4.659545 29 C 4.692726 5.077796 4.349494 5.121801 5.099161 30 C 4.379339 4.391188 3.847979 4.419979 4.640409 31 C 3.689194 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212156 6.616900 7.616001 33 H 1.081251 2.861439 3.567831 4.866350 5.897135 34 H 4.331517 2.644312 1.922164 2.491939 3.088018 35 H 4.919496 2.741596 2.168124 1.093890 2.155003 36 H 8.121468 5.739900 5.873734 4.948483 5.670688 37 H 8.602626 6.557104 6.819661 6.309585 7.042948 38 H 10.072248 8.348254 8.559028 8.273617 8.858619 39 H 8.581183 7.288102 6.941294 7.071722 7.207634 40 H 6.804951 5.139616 4.623212 4.606748 4.782813 41 H 3.967116 3.815766 2.721548 3.861045 3.816142 42 H 5.525357 6.125503 5.433292 6.173159 6.064325 43 H 5.038028 5.072265 4.697019 5.094320 5.353674 44 H 2.734468 1.091648 2.187360 2.820472 4.229289 45 H 3.303460 1.091639 2.176962 2.726910 4.170089 46 H 6.042068 4.213963 2.776885 2.166411 1.092301 47 H 6.835205 4.710728 3.511545 2.171984 1.093121 48 H 5.861908 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229199 0.000000 21 C 4.719909 3.027776 2.501814 3.716848 1.401822 22 C 5.975459 4.404759 3.772668 2.451532 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452636 2.423041 25 C 4.156107 3.761262 2.484606 3.718624 1.401161 26 C 3.860882 6.241374 5.755243 10.300166 6.765641 27 C 4.871233 7.236134 6.556593 10.540035 7.376696 28 C 6.125652 8.527965 7.909055 11.876578 8.756629 29 C 6.573433 8.982761 8.551636 12.922255 9.550058 30 C 5.866976 8.208795 7.960306 12.737009 9.094014 31 C 4.524782 6.846639 6.606908 11.493845 7.764301 32 H 6.732511 7.888351 6.999155 8.828266 7.084295 33 H 5.726786 7.628266 7.211458 11.266659 8.067326 34 H 2.451105 4.200379 3.185382 7.108881 3.792865 35 H 2.118398 4.258544 4.329308 9.800156 5.699466 36 H 3.490733 1.080471 2.213956 6.603445 2.937837 37 H 4.826412 2.740236 2.728118 4.582709 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407097 39 H 6.181802 5.880665 4.631872 2.674020 3.406832 40 H 3.774988 4.030337 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280207 9.778167 6.913798 42 H 7.638219 10.049854 9.628575 13.940962 10.620975 43 H 6.510789 8.766358 8.659654 13.628461 9.868001 44 H 3.388298 5.143694 5.011399 9.887131 6.131575 45 H 2.546023 3.913070 3.528331 8.131803 4.476684 46 H 2.764295 4.797992 4.187317 8.566606 5.081691 47 H 2.690425 4.481708 4.391624 9.421610 5.574944 48 H 3.434131 5.704597 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037579 9.080586 9.038036 7.930081 6.717742 27 C 8.707710 9.617737 9.376167 8.155223 7.068208 28 C 10.090580 11.001326 10.736288 9.493964 8.430774 29 C 10.847235 11.857682 11.719390 10.532013 9.387535 30 C 10.325608 11.435602 11.459813 10.366946 9.134074 31 C 8.970755 10.104149 10.188848 9.147726 7.883570 32 H 7.856309 8.302357 8.032867 7.270450 6.765299 33 H 9.090373 10.050031 10.099617 9.188436 8.134045 34 H 5.120932 6.012332 5.856929 4.738853 3.549852 35 H 6.800440 8.070154 8.399507 7.541867 6.166788 36 H 2.929417 4.249299 5.271599 5.283632 4.287642 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262522 9.057890 8.684978 7.412189 6.426473 42 H 11.924935 12.924528 12.757693 11.549926 10.427131 43 H 11.052784 12.215024 12.322643 11.275985 10.010516 44 H 7.097320 8.255493 8.567671 7.788518 6.551818 45 H 5.418659 6.521369 6.821674 6.100890 4.908273 46 H 6.437717 7.422973 7.300828 6.143216 4.914331 47 H 6.771956 7.925530 8.078725 7.113213 5.803289 48 H 7.827888 8.929390 8.929055 7.816104 6.534945 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380416 2.724132 2.395103 1.384801 32 H 5.649026 5.638959 6.474506 7.246086 7.254669 33 H 3.121901 3.604841 4.014662 4.035534 3.598862 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338189 9.149143 10.518427 11.160961 10.514994 38 H 10.059355 10.641782 12.027372 12.854175 12.386056 39 H 8.155189 8.195990 9.481334 10.612285 10.588828 40 H 5.897028 6.131517 7.471973 8.478078 8.316545 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974613 4.910839 4.965854 4.034611 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320588 3.653297 4.737916 5.443991 5.226287 47 H 4.006247 4.726048 5.640882 5.962965 5.409418 48 H 2.663621 3.188240 3.928234 4.239077 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506815 0.000000 33 H 3.109051 4.159219 0.000000 34 H 4.433170 4.951916 4.910503 0.000000 35 H 2.824019 7.117039 4.795811 3.492953 0.000000 36 H 7.843564 8.688664 8.556251 5.241773 5.201965 37 H 9.137453 8.315005 9.275361 5.649675 6.813014 38 H 11.038921 9.057697 10.895970 7.036227 8.940045 39 H 9.446176 7.324315 9.455453 5.024278 8.080829 40 H 7.124844 6.403633 7.536400 2.762123 5.623176 41 H 3.368415 5.283106 4.149049 3.165932 4.518272 42 H 3.389596 8.032549 4.802522 6.928984 6.056088 43 H 2.135099 8.047859 4.126007 6.554353 4.566535 44 H 2.794038 5.150831 2.702165 3.633598 2.572183 45 H 4.099029 4.582082 3.798089 2.546475 3.019070 46 H 4.247934 7.379905 6.214297 2.662282 3.061599 47 H 4.429265 8.570763 6.827310 3.900317 2.516913 48 H 3.068389 7.874456 5.718111 3.756726 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309178 0.000000 38 H 4.710880 2.459149 0.000000 39 H 6.298184 4.957104 4.301407 0.000000 40 H 4.758631 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815000 10.103601 7.350937 5.444967 42 H 11.085362 12.244271 13.926207 11.589073 9.497644 43 H 9.711221 11.158541 13.134033 11.550472 9.235069 44 H 6.035323 7.109041 9.065051 8.302792 6.105016 45 H 4.819056 5.519114 7.341672 6.673149 4.592486 46 H 5.809599 6.874472 8.449171 6.369729 4.033440 47 H 5.372405 6.959708 8.856059 7.531663 5.145047 48 H 6.701143 8.108015 9.919670 8.081798 5.695755 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965281 4.514080 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492374 6.400435 6.061854 4.762901 4.395574 47 H 4.894388 6.878348 5.989843 4.918712 4.817701 48 H 3.550520 5.137173 4.551642 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211626008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000024 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3424 1979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2941 2742. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000107 -0.000001085 -0.000000777 2 9 0.000000028 -0.000000231 -0.000000213 3 9 0.000000975 0.000001364 0.000000543 4 8 0.000000378 0.000000457 -0.000000151 5 7 -0.000000692 0.000000796 0.000000195 6 7 -0.000000701 0.000000109 0.000001085 7 7 -0.000001304 0.000000709 0.000000893 8 7 0.000000118 -0.000000423 -0.000000258 9 7 -0.000000184 -0.000000138 0.000000130 10 6 -0.000000758 0.000000762 0.000001099 11 6 -0.000000590 0.000000408 0.000000771 12 6 -0.000000465 -0.000000170 0.000000127 13 6 -0.000000016 0.000000213 -0.000000039 14 6 0.000000314 -0.000000339 -0.000000468 15 6 0.000000769 -0.000000124 -0.000000542 16 6 -0.000000071 -0.000000395 -0.000000587 17 6 -0.000000060 -0.000001039 -0.000000861 18 6 -0.000000076 -0.000000791 -0.000000114 19 6 -0.000000174 -0.000000231 0.000000043 20 6 -0.000000140 -0.000000521 -0.000000510 21 6 -0.000000436 -0.000000807 -0.000000631 22 6 -0.000000543 -0.000000687 -0.000000281 23 6 -0.000000201 -0.000000309 -0.000000169 24 6 0.000000060 0.000000013 -0.000000188 25 6 -0.000000060 -0.000000061 -0.000000093 26 6 0.000000342 0.000000306 0.000000110 27 6 0.000000519 0.000000762 0.000000338 28 6 0.000000618 0.000001037 0.000000407 29 6 0.000000685 0.000000781 0.000000300 30 6 0.000000362 0.000000407 0.000000181 31 6 0.000000124 0.000000261 0.000000032 32 1 -0.000000959 0.000000845 0.000001329 33 1 -0.000000502 0.000000355 0.000000950 34 1 0.000000107 0.000000029 0.000000315 35 1 0.000000179 -0.000000459 -0.000000447 36 1 -0.000000366 -0.000001332 -0.000000906 37 1 -0.000000616 -0.000001164 -0.000000530 38 1 -0.000000660 -0.000000947 -0.000000326 39 1 0.000000298 0.000000278 0.000000075 40 1 0.000000355 0.000000060 -0.000000132 41 1 0.000000610 0.000000876 0.000000380 42 1 0.000000759 0.000001006 0.000000388 43 1 0.000000317 0.000000260 0.000000041 44 1 -0.000000512 -0.000000260 0.000000165 45 1 -0.000000543 -0.000000275 0.000000187 46 1 0.000000949 0.000000065 -0.000000483 47 1 0.000000924 -0.000000403 -0.000000862 48 1 0.000000946 0.000000034 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001364 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000070 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 55 DE= 3.37D-11 DEPred=-1.59D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00274 0.00304 0.00362 0.00771 Eigenvalues --- 0.00896 0.00995 0.01351 0.01538 0.01644 Eigenvalues --- 0.01804 0.01884 0.02043 0.02072 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02184 0.02193 Eigenvalues --- 0.02207 0.02213 0.02220 0.02235 0.02244 Eigenvalues --- 0.02254 0.02262 0.02271 0.02276 0.02404 Eigenvalues --- 0.02420 0.02492 0.02771 0.03153 0.04451 Eigenvalues --- 0.04708 0.04865 0.05191 0.05450 0.05566 Eigenvalues --- 0.05618 0.06020 0.06503 0.06906 0.07302 Eigenvalues --- 0.07664 0.08339 0.08871 0.09620 0.12702 Eigenvalues --- 0.14874 0.15538 0.15753 0.15925 0.15952 Eigenvalues --- 0.15985 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16013 0.16109 0.16132 0.16744 0.18812 Eigenvalues --- 0.19229 0.19733 0.21099 0.21599 0.21982 Eigenvalues --- 0.22267 0.22934 0.23012 0.23467 0.23712 Eigenvalues --- 0.23892 0.24436 0.24674 0.24926 0.24960 Eigenvalues --- 0.25060 0.25130 0.25294 0.25843 0.26734 Eigenvalues --- 0.28004 0.29281 0.30286 0.30550 0.31372 Eigenvalues --- 0.33318 0.33506 0.33979 0.34458 0.34518 Eigenvalues --- 0.34607 0.34713 0.34803 0.35270 0.35343 Eigenvalues --- 0.35422 0.35455 0.35476 0.35508 0.35514 Eigenvalues --- 0.35765 0.35956 0.35988 0.36161 0.36592 Eigenvalues --- 0.39081 0.39693 0.41014 0.41954 0.42426 Eigenvalues --- 0.43167 0.44499 0.45334 0.45566 0.46621 Eigenvalues --- 0.46984 0.47105 0.47487 0.47577 0.47989 Eigenvalues --- 0.48163 0.48873 0.49706 0.50834 0.51915 Eigenvalues --- 0.52962 0.53895 0.54613 0.56159 0.59401 Eigenvalues --- 0.63173 0.65276 1.26521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.52413404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29328311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 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0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.924700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972960 6.685674 2 9 0 -2.018488 10.802734 2.800190 3 9 0 2.366567 9.395204 -0.054851 4 8 0 1.083373 8.432579 4.455566 5 7 0 1.115341 11.190447 5.099049 6 7 0 2.097019 10.918153 5.982105 7 7 0 2.730072 12.575626 4.579124 8 7 0 -0.484683 7.382130 6.489051 9 7 0 3.758517 4.215878 11.982160 10 6 0 3.039221 11.773529 5.629296 11 6 0 1.511168 12.175274 4.271190 12 6 0 -0.112700 10.433350 5.106643 13 6 0 -0.057033 9.194297 4.172751 14 6 0 -1.349042 8.335061 4.371642 15 6 0 -1.352185 7.108874 3.451828 16 6 0 -1.469127 7.889816 5.802134 17 6 0 -2.181899 7.279895 8.045553 18 6 0 -0.861543 7.036549 7.767932 19 6 0 2.977805 4.698299 11.269392 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111916 6.374150 10.061044 22 6 0 0.817367 5.800547 10.912226 23 6 0 2.015285 5.290120 10.393831 24 6 0 2.267879 5.364759 9.018334 25 6 0 1.329341 5.937679 8.175096 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173925 9.306741 1.963449 28 6 0 1.281475 9.742294 0.651783 29 6 0 0.308405 10.522348 0.047120 30 6 0 -0.810996 10.873871 0.793771 31 6 0 -0.916157 10.437340 2.103754 32 1 0 3.982973 11.823853 6.155274 33 1 0 0.886167 12.564607 3.479422 34 1 0 0.931535 8.013625 5.323169 35 1 0 -2.212460 8.963239 4.133953 36 1 0 -2.731953 7.071845 8.951960 37 1 0 -1.024049 6.787041 10.479753 38 1 0 0.627612 5.751952 11.979089 39 1 0 3.196231 4.971228 8.618319 40 1 0 1.519974 5.990407 7.109048 41 1 0 1.954606 8.701572 2.407149 42 1 0 0.428270 10.844585 -0.981052 43 1 0 -1.604696 11.481729 0.373490 44 1 0 -0.937373 11.088962 4.820665 45 1 0 -0.265805 10.108335 6.137468 46 1 0 -0.463420 6.500625 3.634178 47 1 0 -2.239529 6.496793 3.633184 48 1 0 -1.354696 7.415223 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641970 4.240218 4.787180 0.000000 5 N 5.430700 3.905888 5.599209 2.832124 0.000000 6 N 5.895812 5.203394 6.231923 3.088022 1.348192 7 N 7.617036 5.371832 5.632135 4.460013 2.190068 8 N 2.554161 5.259352 7.416518 2.774402 4.358379 9 N 9.345095 12.691298 13.177730 9.032530 10.149296 10 C 7.181382 5.875943 6.198259 4.045359 2.079052 11 C 6.595182 4.062780 5.212976 3.771574 1.346074 12 C 4.082169 3.014663 5.819410 2.420244 1.442685 13 C 4.030383 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714189 3.809619 5.599393 2.948157 5.045915 16 C 1.736538 4.218833 7.161215 2.936510 4.250643 17 C 1.714008 6.320675 9.527834 4.987855 5.903058 18 C 2.541483 6.340436 8.785207 4.086975 5.318447 19 C 8.186118 11.573870 12.274893 7.997621 9.148217 20 C 3.980877 7.626936 9.489134 4.766859 6.027180 21 C 4.697981 8.715926 10.844398 6.089928 7.023124 22 C 6.071660 9.943293 11.644671 6.977594 7.933022 23 C 6.761599 10.213894 11.231655 6.782810 7.978626 24 C 6.292323 9.306440 9.928590 5.624360 7.115320 25 C 4.977393 7.985382 8.986786 4.485524 6.090929 26 C 5.255761 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027824 4.680056 29 C 7.827124 3.615583 2.348804 4.939848 5.159408 30 C 6.910548 2.342822 3.606040 4.791376 4.727200 31 C 5.590324 1.354131 4.064713 3.680789 3.696749 32 H 7.958660 6.951029 6.861250 4.774665 3.120917 33 H 6.794848 3.464474 4.972704 4.250342 2.136359 34 H 4.125041 4.779873 5.735082 0.975352 3.190017 35 H 2.837853 2.280415 6.220945 3.353738 4.118996 36 H 2.449669 7.229996 10.607334 6.051931 6.827113 37 H 4.422243 8.722980 11.369989 6.590892 7.274541 38 H 6.770291 10.805759 12.693027 7.999805 8.783510 39 H 7.118047 9.749379 9.771580 5.811509 7.442718 40 H 4.918929 7.365152 7.976892 3.632601 5.589654 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861002 4.504017 2.591438 5.983624 6.128566 43 H 7.348252 2.553651 4.506439 5.760762 5.460253 44 H 4.157637 2.309341 6.128253 3.357542 2.073990 45 H 3.482618 3.832951 6.766295 2.730794 2.038834 46 H 4.209655 4.649937 5.476892 2.607622 5.160694 47 H 3.466757 4.391340 6.574078 3.932590 5.952672 48 H 4.608265 3.474724 4.879401 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407453 6.399599 0.000000 9 N 9.147772 11.213743 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899211 0.000000 11 C 2.202454 1.319405 5.645934 11.307592 2.083457 12 C 2.425764 3.598468 3.370367 10.045697 3.464658 13 C 3.299300 4.400736 2.971881 10.016484 4.284945 14 C 4.597966 5.887665 2.477623 10.048623 5.715033 15 C 5.727994 6.915272 3.170481 10.356413 6.766448 16 C 4.681945 6.409823 1.303354 8.889253 5.953008 17 C 5.983635 8.011764 2.305145 7.757166 7.300078 18 C 5.197030 7.331409 1.377311 6.860092 6.498362 19 C 8.210832 10.337955 6.484091 1.162016 9.048389 20 C 5.583644 7.822403 2.460840 5.391210 6.796486 21 C 6.493466 8.751379 3.730162 4.830019 7.663116 22 C 7.220353 9.469335 4.874548 3.508034 8.277833 23 C 7.151557 9.348814 5.086615 2.591456 8.110724 24 C 6.331514 8.480377 4.247782 3.510869 7.290603 25 C 5.495785 7.678241 2.867031 4.833140 6.592566 26 C 4.047800 4.375076 4.429343 11.356320 4.673522 27 C 4.427002 4.466425 5.190008 11.531330 4.796123 28 C 5.519066 5.054722 6.539372 12.847353 5.656078 29 C 6.211268 5.533487 7.210300 13.932696 6.339045 30 C 5.947884 5.455642 6.688419 13.798166 6.246267 31 C 4.934777 4.898440 5.362025 12.575456 5.464418 32 H 2.099310 2.149225 6.308745 9.585629 1.081598 33 H 3.231160 2.146963 6.147778 12.257579 3.143788 34 H 3.198255 4.959858 1.940036 8.170488 4.321219 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850773 8.902079 3.348495 7.711347 8.151833 37 H 6.858279 9.078466 4.070718 5.633920 8.056188 38 H 8.050628 10.283109 5.833969 3.487420 9.077176 39 H 6.597258 8.623182 4.888288 3.493158 7.431704 40 H 5.087795 7.157510 2.517923 5.648651 6.159731 41 H 4.208780 4.508560 4.934875 10.726435 4.582089 42 H 7.160705 6.261817 8.283992 14.935702 7.167754 43 H 6.743654 6.137930 7.447230 14.707749 7.019587 44 H 3.253560 3.964677 4.090116 10.980788 4.115315 45 H 2.502575 4.182252 2.757484 9.223701 3.735546 46 H 5.619890 6.927983 2.987943 9.629830 6.637206 47 H 6.623557 7.908473 3.466883 10.530173 7.726164 48 H 6.082409 6.931892 4.177895 11.320043 6.979333 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552581 0.000000 14 C 4.789377 2.543931 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965327 2.520033 1.502987 2.479412 17 C 7.200646 4.781533 4.814414 3.912116 4.671187 18 C 6.653079 4.379667 4.269477 3.668593 4.344504 19 C 10.345579 8.967804 8.932332 8.917769 9.256025 20 C 7.362033 5.360790 5.283603 4.931353 5.474616 21 C 8.355229 6.404935 6.529029 6.143691 6.764601 22 C 9.231569 7.485499 7.596225 7.341412 7.878846 23 C 9.227471 7.676946 7.631444 7.540367 7.927114 24 C 8.336132 6.830747 6.599261 6.595192 6.865332 25 C 7.360783 5.630803 5.342878 5.233300 5.556216 26 C 3.298542 2.513519 1.523522 2.534445 2.996439 27 C 3.697010 3.578312 2.531584 3.620624 3.664304 28 C 4.367180 4.718799 3.806458 4.768362 4.659540 29 C 4.692714 5.077797 4.349494 5.121800 5.099156 30 C 4.379331 4.391189 3.847979 4.419979 4.640404 31 C 3.689187 3.108521 2.562031 3.122544 3.617472 32 H 3.127792 4.450580 5.212160 6.616902 7.616006 33 H 1.081251 2.861440 3.567818 4.866341 5.897118 34 H 4.331508 2.644311 1.922164 2.491938 3.088020 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121495 5.739919 5.873741 4.948482 5.670678 37 H 8.602711 6.557167 6.819697 6.309596 7.042938 38 H 10.072311 8.348297 8.559053 8.273624 8.858612 39 H 8.581099 7.288051 6.941262 7.071715 7.207652 40 H 6.804858 5.139552 4.623170 4.606739 4.782836 41 H 3.967101 3.815767 2.721548 3.861043 3.816138 42 H 5.525346 6.125503 5.433292 6.173158 6.064320 43 H 5.038023 5.072266 4.697020 5.094320 5.353670 44 H 2.734475 1.091648 2.187361 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170090 46 H 6.042055 4.213963 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861898 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229200 0.000000 21 C 4.719913 3.027772 2.501814 3.716848 1.401822 22 C 5.975462 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241378 5.755246 10.300164 6.765643 27 C 4.871232 7.236135 6.556594 10.540033 7.376696 28 C 6.125651 8.527967 7.909056 11.876576 8.756629 29 C 6.573433 8.982764 8.551637 12.922253 9.550058 30 C 5.866977 8.208800 7.960309 12.737007 9.094015 31 C 4.524784 6.846645 6.606911 11.493844 7.764302 32 H 6.732514 7.888369 6.999163 8.828255 7.084299 33 H 5.726786 7.628288 7.211466 11.266649 8.067329 34 H 2.451104 4.200382 3.185384 7.108880 3.792866 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937840 37 H 4.826420 2.740228 2.728119 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593830 2.150249 41 H 4.889460 7.136067 6.280207 9.778164 6.913797 42 H 7.638219 10.049856 9.628576 13.940959 10.620976 43 H 6.510790 8.766364 8.659658 13.628460 9.868004 44 H 3.388301 5.143709 5.011406 9.887127 6.131578 45 H 2.546028 3.913091 3.528341 8.131798 4.476688 46 H 2.764295 4.797985 4.187318 8.566615 5.081695 47 H 2.690423 4.481693 4.391619 9.421615 5.574943 48 H 3.434131 5.704589 5.400960 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037597 9.080602 9.038035 7.930063 6.717723 27 C 8.707727 9.617751 9.376165 8.155204 7.068188 28 C 10.090596 11.001339 10.736286 9.493945 8.430755 29 C 10.847252 11.857697 11.719389 10.531995 9.387517 30 C 10.325626 11.435617 11.459813 10.366930 9.134057 31 C 8.970773 10.104164 10.188847 9.147709 7.883552 32 H 7.856361 8.302402 8.032860 7.270389 6.765241 33 H 9.090417 10.050066 10.099610 9.188389 8.133998 34 H 5.120950 6.012346 5.856929 4.738834 3.549829 35 H 6.800446 8.070159 8.399507 7.541862 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262537 9.057903 8.684975 7.412168 6.426451 42 H 11.924952 12.924542 12.757691 11.549908 10.427114 43 H 11.052803 12.215039 12.322643 11.275969 10.010500 44 H 7.097352 8.255518 8.567669 7.788490 6.551787 45 H 5.418696 6.521397 6.821672 6.100857 4.908237 46 H 6.437713 7.422971 7.300836 6.143233 4.914349 47 H 6.771939 7.925518 8.078729 7.113232 5.803310 48 H 7.827886 8.929390 8.929061 7.816116 6.534956 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380416 2.724132 2.395103 1.384801 32 H 5.649033 5.638971 6.474519 7.246096 7.254676 33 H 3.121879 3.604812 4.014631 4.035508 3.598843 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993999 5.048543 4.095294 36 H 7.295115 8.312035 9.598533 10.022271 9.203343 37 H 8.338224 9.149175 10.518458 11.160993 10.515028 38 H 10.059380 10.641805 12.027395 12.854199 12.386080 39 H 8.155157 8.195955 9.481301 10.612253 10.588797 40 H 5.896989 6.131477 7.471935 8.478043 8.316512 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729652 3.974617 4.910843 4.965858 4.034614 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320583 3.653289 4.737907 5.443983 5.226280 47 H 4.006245 4.726044 5.640878 5.962962 5.409416 48 H 2.663619 3.188238 3.928231 4.239072 3.853192 31 32 33 34 35 31 C 0.000000 32 H 6.506820 0.000000 33 H 3.109035 4.159219 0.000000 34 H 4.433170 4.951920 4.910489 0.000000 35 H 2.824019 7.117039 4.795806 3.492951 0.000000 36 H 7.843570 8.688686 8.556279 5.241776 5.201964 37 H 9.137488 8.315098 9.275442 5.649706 6.813027 38 H 11.038946 9.057773 10.896030 7.036249 8.940052 39 H 9.446146 7.324209 9.455373 5.024246 8.080819 40 H 7.124810 6.403526 7.536312 2.762071 5.623165 41 H 3.368414 5.283120 4.149020 3.165931 4.518270 42 H 3.389596 8.032560 4.802496 6.928984 6.056088 43 H 2.135099 8.047864 4.125995 6.554352 4.566536 44 H 2.794042 5.150830 2.702177 3.633597 2.572182 45 H 4.099030 4.582077 3.798094 2.546472 3.019070 46 H 4.247928 7.379911 6.214275 2.662284 3.061599 47 H 4.429264 8.570766 6.827297 3.900317 2.516914 48 H 3.068384 7.874464 5.718091 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309156 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298197 4.957104 4.301408 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213063 8.815030 10.103624 7.350901 5.444923 42 H 11.085365 12.244303 13.926231 11.589041 9.497610 43 H 9.711227 11.158575 13.134058 11.550443 9.235038 44 H 6.035341 7.109101 9.065092 8.302743 6.104958 45 H 4.819079 5.519182 7.341717 6.673095 4.592418 46 H 5.809590 6.874462 8.449165 6.369754 4.033472 47 H 5.372387 6.959680 8.856038 7.531694 5.145087 48 H 6.701133 8.108009 9.919667 8.081814 5.695774 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459623 5.965285 4.514084 0.000000 45 H 4.563386 7.190072 6.074725 1.773867 0.000000 46 H 3.492366 6.400426 6.061848 4.762901 4.395576 47 H 4.894383 6.878345 5.989842 4.918713 4.817703 48 H 3.550520 5.137168 4.551637 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724232 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211476718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000029 -0.000009 0.000014 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2413 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3135 1526. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000297 -0.000001092 -0.000000770 2 9 -0.000000012 -0.000000229 -0.000000176 3 9 0.000001053 0.000001350 0.000000492 4 8 0.000000467 0.000000251 -0.000000032 5 7 -0.000000964 0.000000229 0.000000516 6 7 -0.000000575 0.000000589 0.000000720 7 7 -0.000000605 0.000000825 0.000001293 8 7 -0.000000152 -0.000000274 -0.000000542 9 7 -0.000000332 -0.000000037 -0.000000022 10 6 -0.000000778 0.000000621 0.000001030 11 6 -0.000000884 0.000000242 0.000001007 12 6 -0.000000298 -0.000000398 0.000000017 13 6 -0.000000149 0.000000569 0.000000065 14 6 0.000000319 -0.000000290 -0.000000455 15 6 0.000000826 -0.000000206 -0.000000494 16 6 0.000000429 -0.000000647 -0.000000358 17 6 -0.000000235 -0.000000927 -0.000000827 18 6 -0.000000113 -0.000000763 -0.000000431 19 6 -0.000000116 -0.000000294 0.000000116 20 6 -0.000000133 -0.000000541 -0.000000284 21 6 -0.000000413 -0.000000828 -0.000000529 22 6 -0.000000228 -0.000000777 -0.000000368 23 6 -0.000000369 -0.000000221 -0.000000094 24 6 -0.000000010 -0.000000035 -0.000000067 25 6 0.000000174 -0.000000194 -0.000000170 26 6 0.000000364 0.000000229 0.000000149 27 6 0.000000581 0.000000729 0.000000333 28 6 0.000000508 0.000001067 0.000000512 29 6 0.000000737 0.000000775 0.000000203 30 6 0.000000364 0.000000404 0.000000134 31 6 0.000000097 0.000000322 0.000000060 32 1 -0.000001026 0.000000877 0.000001267 33 1 -0.000000730 0.000000545 0.000000638 34 1 0.000000136 0.000000114 0.000000254 35 1 0.000000118 -0.000000460 -0.000000471 36 1 -0.000000311 -0.000001354 -0.000000840 37 1 -0.000000610 -0.000001089 -0.000000560 38 1 -0.000000626 -0.000000913 -0.000000383 39 1 0.000000246 0.000000263 0.000000106 40 1 0.000000275 0.000000065 -0.000000140 41 1 0.000000616 0.000000909 0.000000358 42 1 0.000000761 0.000001007 0.000000391 43 1 0.000000290 0.000000269 0.000000055 44 1 -0.000000564 -0.000000194 0.000000039 45 1 -0.000000585 -0.000000215 0.000000143 46 1 0.000000903 0.000000090 -0.000000513 47 1 0.000000892 -0.000000406 -0.000000859 48 1 0.000000958 0.000000043 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001354 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000065 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 56 DE= -4.00D-11 DEPred=-1.92D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00232 0.00265 0.00309 0.00368 0.00771 Eigenvalues --- 0.00909 0.00990 0.01386 0.01519 0.01645 Eigenvalues --- 0.01805 0.01884 0.02042 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02193 Eigenvalues --- 0.02206 0.02213 0.02219 0.02236 0.02243 Eigenvalues --- 0.02254 0.02262 0.02272 0.02280 0.02398 Eigenvalues --- 0.02447 0.02493 0.02774 0.03158 0.04484 Eigenvalues --- 0.04726 0.04902 0.05182 0.05437 0.05566 Eigenvalues --- 0.05622 0.05998 0.06486 0.06894 0.07207 Eigenvalues --- 0.07597 0.08338 0.08886 0.09627 0.12699 Eigenvalues --- 0.14924 0.15500 0.15820 0.15926 0.15943 Eigenvalues --- 0.15986 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16013 0.16113 0.16138 0.16774 0.18747 Eigenvalues --- 0.19252 0.19733 0.21179 0.21941 0.22044 Eigenvalues --- 0.22250 0.22973 0.22983 0.23485 0.23737 Eigenvalues --- 0.23891 0.24486 0.24650 0.24904 0.24963 Eigenvalues --- 0.25058 0.25141 0.25276 0.25843 0.26764 Eigenvalues --- 0.28107 0.29290 0.30248 0.30543 0.31394 Eigenvalues --- 0.33262 0.33499 0.34036 0.34456 0.34518 Eigenvalues --- 0.34624 0.34715 0.34804 0.35216 0.35342 Eigenvalues --- 0.35422 0.35458 0.35472 0.35504 0.35514 Eigenvalues --- 0.35769 0.35965 0.35987 0.36148 0.36603 Eigenvalues --- 0.39128 0.39649 0.41148 0.41998 0.42457 Eigenvalues --- 0.43246 0.44513 0.45541 0.45672 0.46589 Eigenvalues --- 0.46962 0.47059 0.47487 0.47577 0.47933 Eigenvalues --- 0.48162 0.48733 0.49816 0.50680 0.52229 Eigenvalues --- 0.52769 0.53896 0.54609 0.56220 0.59445 Eigenvalues --- 0.63321 0.65505 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.92149757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31830793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 -0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00001 0.00001 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13879 D12 -3.10432 0.00000 0.00000 -0.00000 -0.00000 -3.10432 D13 0.04525 0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58357 0.00000 0.00000 0.00001 0.00001 -1.58356 D15 2.55360 0.00000 0.00000 0.00002 0.00002 2.55362 D16 0.51160 0.00000 0.00000 0.00002 0.00002 0.51161 D17 1.51154 0.00000 0.00000 0.00001 0.00001 1.51155 D18 -0.63448 0.00000 0.00000 0.00002 0.00002 -0.63446 D19 -2.67648 0.00000 0.00000 0.00002 0.00002 -2.67647 D20 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D24 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00001 -0.00001 -3.12468 D28 0.01294 -0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 0.00000 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0.00000 0.00000 0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.391460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972967 6.685673 2 9 0 -2.018491 10.802725 2.800187 3 9 0 2.366578 9.395221 -0.054845 4 8 0 1.083377 8.432580 4.455566 5 7 0 1.115330 11.190450 5.099053 6 7 0 2.097016 10.918151 5.982100 7 7 0 2.730048 12.575647 4.579138 8 7 0 -0.484682 7.382120 6.489046 9 7 0 3.758511 4.215864 11.982159 10 6 0 3.039209 11.773538 5.629296 11 6 0 1.511145 12.175291 4.271205 12 6 0 -0.112707 10.433345 5.106643 13 6 0 -0.057032 9.194294 4.172750 14 6 0 -1.349037 8.335053 4.371637 15 6 0 -1.352171 7.108865 3.451824 16 6 0 -1.469124 7.889809 5.802129 17 6 0 -2.181893 7.279905 8.045554 18 6 0 -0.861540 7.036549 7.767930 19 6 0 2.977800 4.698288 11.269391 20 6 0 0.125557 6.445499 8.681324 21 6 0 -0.111894 6.374194 10.061048 22 6 0 0.817387 5.800588 10.912231 23 6 0 2.015282 5.290112 10.393830 24 6 0 2.267855 5.364706 9.018326 25 6 0 1.329320 5.937630 8.175088 26 6 0 0.056487 9.651384 2.723854 27 6 0 1.173932 9.306748 1.963452 28 6 0 1.281482 9.742304 0.651786 29 6 0 0.308411 10.522354 0.047122 30 6 0 -0.810995 10.873871 0.793771 31 6 0 -0.916156 10.437337 2.103753 32 1 0 3.982964 11.823862 6.155269 33 1 0 0.886136 12.564631 3.479447 34 1 0 0.931539 8.013624 5.323168 35 1 0 -2.212459 8.963226 4.133945 36 1 0 -2.731944 7.071862 8.951964 37 1 0 -1.024007 6.787126 10.479760 38 1 0 0.627650 5.752029 11.979098 39 1 0 3.196190 4.971137 8.618307 40 1 0 1.519936 5.990324 7.109036 41 1 0 1.954615 8.701583 2.407151 42 1 0 0.428276 10.844594 -0.981049 43 1 0 -1.604696 11.481726 0.373489 44 1 0 -0.937382 11.088954 4.820663 45 1 0 -0.265814 10.108329 6.137467 46 1 0 -0.463406 6.500618 3.634179 47 1 0 -2.239515 6.496781 3.633176 48 1 0 -1.354678 7.415213 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430683 3.905886 5.599209 2.832127 0.000000 6 N 5.895800 5.203391 6.231909 3.088015 1.348193 7 N 7.617019 5.371828 5.632142 4.460023 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358382 9 N 9.345094 12.691300 13.177734 9.032532 10.149305 10 C 7.181369 5.875939 6.198249 4.045359 2.079053 11 C 6.595163 4.062777 5.212991 3.771586 1.346074 12 C 4.082153 3.014663 5.819409 2.420244 1.442685 13 C 4.030377 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841293 15 C 3.714199 3.809622 5.599397 2.948155 5.045916 16 C 1.736538 4.218831 7.161216 2.936510 4.250641 17 C 1.714008 6.320667 9.527834 4.987852 5.903042 18 C 2.541483 6.340432 8.785208 4.086974 5.318440 19 C 8.186117 11.573871 12.274897 7.997624 9.148225 20 C 3.980877 7.626934 9.489135 4.766858 6.027177 21 C 4.697982 8.715910 10.844386 6.089914 7.023089 22 C 6.071661 9.943280 11.644661 6.977582 7.932995 23 C 6.761598 10.213894 11.231658 6.782811 7.978631 24 C 6.292321 9.306453 9.928607 5.624377 7.115357 25 C 4.977391 7.985395 8.986803 4.485544 6.090968 26 C 5.255757 2.374225 3.622611 2.353468 3.021828 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939848 5.159407 30 C 6.910543 2.342822 3.606040 4.791377 4.727198 31 C 5.590318 1.354131 4.064713 3.680789 3.696747 32 H 7.958648 6.951025 6.861233 4.774661 3.120918 33 H 6.794827 3.464472 4.972735 4.250361 2.136359 34 H 4.125039 4.779874 5.735083 0.975352 3.190020 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051928 6.827094 37 H 4.422244 8.722950 11.369966 6.590865 7.274478 38 H 6.770293 10.805739 12.693010 7.999786 8.783465 39 H 7.118045 9.749402 9.771609 5.811539 7.442780 40 H 4.918925 7.365177 7.976923 3.632643 5.589726 41 H 6.558010 4.511634 2.590806 2.242191 3.761009 42 H 8.860999 4.504017 2.591438 5.983624 6.128565 43 H 7.348245 2.553650 4.506439 5.760762 5.460251 44 H 4.157619 2.309339 6.128251 3.357542 2.073989 45 H 3.482599 3.832949 6.766295 2.730796 2.038835 46 H 4.209663 4.649942 5.476900 2.607621 5.160696 47 H 3.466773 4.391341 6.574081 3.932589 5.952672 48 H 4.608275 3.474729 4.879402 3.345547 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407457 6.399606 0.000000 9 N 9.147783 11.213761 7.629165 0.000000 10 C 1.320563 1.357126 5.695747 9.899228 0.000000 11 C 2.202454 1.319406 5.645939 11.307606 2.083457 12 C 2.425765 3.598468 3.370368 10.045702 3.464658 13 C 3.299295 4.400740 2.971882 10.016486 4.284943 14 C 4.597964 5.887668 2.477622 10.048622 5.715033 15 C 5.727988 6.915277 3.170477 10.356406 6.766446 16 C 4.681944 6.409823 1.303353 8.889253 5.953007 17 C 5.983623 8.011747 2.305145 7.757165 7.300065 18 C 5.197026 7.331405 1.377311 6.860092 6.498359 19 C 8.210842 10.337972 6.484091 1.162016 9.048404 20 C 5.583644 7.822405 2.460840 5.391210 6.796488 21 C 6.493431 8.751342 3.730159 4.830020 7.663080 22 C 7.220325 9.469306 4.874545 3.508034 8.277803 23 C 7.151564 9.348826 5.086615 2.591456 8.110736 24 C 6.331557 8.480430 4.247785 3.510868 7.290655 25 C 5.495829 7.678292 2.867035 4.833140 6.592617 26 C 4.047792 4.375079 4.429344 11.356323 4.673517 27 C 4.426989 4.466431 5.190009 11.531333 4.796115 28 C 5.519054 5.054727 6.539373 12.847356 5.656069 29 C 6.211257 5.533489 7.210301 13.932699 6.339036 30 C 5.947877 5.455642 6.688420 13.798169 6.246260 31 C 4.934770 4.898439 5.362025 12.575458 5.464412 32 H 2.099310 2.149225 6.308751 9.585649 1.081598 33 H 3.231160 2.146964 6.147784 12.257592 3.143788 34 H 3.198250 4.959866 1.940038 8.170490 4.321220 35 H 5.080254 6.138091 3.321387 10.944605 6.141168 36 H 6.850759 8.902057 3.348495 7.711343 8.151816 37 H 6.858214 9.078394 4.070711 5.633921 8.056118 38 H 8.050580 10.283056 5.833965 3.487421 9.077124 39 H 6.597330 8.623268 4.888293 3.493156 7.431790 40 H 5.087876 7.157599 2.517930 5.648651 6.159820 41 H 4.208766 4.508569 4.934877 10.726439 4.582081 42 H 7.160694 6.261819 8.283993 14.935705 7.167745 43 H 6.743648 6.137927 7.447229 14.707751 7.019580 44 H 3.253564 3.964673 4.090117 10.980792 4.115315 45 H 2.502581 4.182253 2.757486 9.223706 3.735550 46 H 5.619883 6.927992 2.987936 9.629821 6.637205 47 H 6.623553 7.908477 3.466880 10.530167 7.726163 48 H 6.082401 6.931896 4.177890 11.320035 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200628 4.781518 4.814409 3.912116 4.671194 18 C 6.653074 4.379660 4.269474 3.668592 4.344504 19 C 10.345591 8.967808 8.932334 8.917768 9.256019 20 C 7.362032 5.360786 5.283602 4.931353 5.474614 21 C 8.355193 6.404907 6.529014 6.143687 6.764604 22 C 9.231541 7.485477 7.596213 7.341408 7.878848 23 C 9.227479 7.676948 7.631445 7.540366 7.927109 24 C 8.336176 6.830772 6.599277 6.595195 6.865321 25 C 7.360827 5.630830 5.342896 5.233304 5.556204 26 C 3.298550 2.513518 1.523521 2.534446 2.996442 27 C 3.697023 3.578311 2.531584 3.620625 3.664307 28 C 4.367192 4.718798 3.806458 4.768363 4.659544 29 C 4.692723 5.077796 4.349494 5.121801 5.099160 30 C 4.379335 4.391188 3.847979 4.419979 4.640408 31 C 3.689190 3.108520 2.562030 3.122544 3.617476 32 H 3.127793 4.450581 5.212156 6.616901 7.616002 33 H 1.081251 2.861439 3.567830 4.866348 5.897133 34 H 4.331517 2.644312 1.922165 2.491939 3.088018 35 H 4.919495 2.741596 2.168124 1.093890 2.155003 36 H 8.121472 5.739902 5.873735 4.948482 5.670686 37 H 8.602643 6.557116 6.819668 6.309587 7.042946 38 H 10.072262 8.348262 8.559033 8.273619 8.858617 39 H 8.581172 7.288094 6.941289 7.071721 7.207636 40 H 6.804937 5.139605 4.623205 4.606746 4.782816 41 H 3.967116 3.815767 2.721548 3.861045 3.816140 42 H 5.525354 6.125503 5.433292 6.173159 6.064324 43 H 5.038024 5.072265 4.697019 5.094320 5.353674 44 H 2.734468 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042066 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861906 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761263 2.484606 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236133 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573433 8.982761 8.551636 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737009 9.094014 31 C 4.524782 6.846639 6.606908 11.493846 7.764301 32 H 6.732514 7.888358 6.999161 8.828273 7.084302 33 H 5.726785 7.628268 7.211460 11.266661 8.067328 34 H 2.451105 4.200380 3.185383 7.108882 3.792866 35 H 2.118398 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826414 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674020 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778168 6.913798 42 H 7.638219 10.049854 9.628575 13.940962 10.620976 43 H 6.510789 8.766358 8.659655 13.628462 9.868002 44 H 3.388296 5.143694 5.011399 9.887131 6.131575 45 H 2.546024 3.913073 3.528333 8.131803 4.476684 46 H 2.764295 4.797991 4.187317 8.566607 5.081691 47 H 2.690424 4.481705 4.391623 9.421610 5.574943 48 H 3.434131 5.704595 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037582 9.080590 9.038036 7.930078 6.717739 27 C 8.707714 9.617740 9.376167 8.155221 7.068205 28 C 10.090583 11.001329 10.736289 9.493961 8.430771 29 C 10.847238 11.857686 11.719391 10.532011 9.387532 30 C 10.325611 11.435605 11.459814 10.366944 9.134071 31 C 8.970758 10.104152 10.188848 9.147723 7.883567 32 H 7.856325 8.302372 8.032874 7.270446 6.765295 33 H 9.090382 10.050039 10.099619 9.188431 8.134039 34 H 5.120936 6.012335 5.856930 4.738850 3.549848 35 H 6.800442 8.070155 8.399507 7.541866 6.166787 36 H 2.929415 4.249299 5.271600 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143869 1.084241 41 H 8.262525 9.057893 8.684978 7.412186 6.426470 42 H 11.924938 12.924531 12.757693 11.549924 10.427129 43 H 11.052788 12.215027 12.322643 11.275983 10.010513 44 H 7.097325 8.255497 8.567671 7.788513 6.551812 45 H 5.418665 6.521374 6.821674 6.100884 4.908266 46 H 6.437715 7.422971 7.300828 6.143218 4.914333 47 H 6.771952 7.925527 8.078725 7.113215 5.803292 48 H 7.827887 8.929389 8.929055 7.816105 6.534946 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649025 5.638958 6.474504 7.246083 7.254666 33 H 3.121898 3.604840 4.014660 4.035532 3.598858 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338196 9.149149 10.518433 11.160967 10.515000 38 H 10.059360 10.641786 12.027376 12.854180 12.386061 39 H 8.155184 8.195984 9.481329 10.612280 10.588823 40 H 5.897021 6.131510 7.471967 8.478072 8.316540 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459108 4.487517 5.711462 6.131350 5.425714 46 H 3.320588 3.653296 4.737914 5.443991 5.226287 47 H 4.006247 4.726047 5.640880 5.962964 5.409418 48 H 2.663621 3.188239 3.928233 4.239076 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109047 4.159219 0.000000 34 H 4.433170 4.951918 4.910503 0.000000 35 H 2.824019 7.117039 4.795808 3.492953 0.000000 36 H 7.843564 8.688671 8.556253 5.241773 5.201964 37 H 9.137459 8.315028 9.275376 5.649681 6.813017 38 H 11.038926 9.057719 10.895982 7.036232 8.940046 39 H 9.446171 7.324303 9.455443 5.024272 8.080827 40 H 7.124838 6.403619 7.536387 2.762114 5.623173 41 H 3.368415 5.283106 4.149049 3.165932 4.518271 42 H 3.389596 8.032547 4.802519 6.928984 6.056087 43 H 2.135099 8.047855 4.126003 6.554353 4.566535 44 H 2.794039 5.150832 2.702166 3.633598 2.572182 45 H 4.099030 4.582083 3.798089 2.546473 3.019071 46 H 4.247934 7.379907 6.214295 2.662282 3.061599 47 H 4.429266 8.570764 6.827308 3.900317 2.516913 48 H 3.068389 7.874456 5.718108 3.756726 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309174 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298186 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815006 10.103606 7.350932 5.444960 42 H 11.085362 12.244277 13.926212 11.589068 9.497638 43 H 9.711221 11.158547 13.134037 11.550467 9.235063 44 H 6.035324 7.109051 9.065058 8.302783 6.105005 45 H 4.819059 5.519126 7.341681 6.673139 4.592473 46 H 5.809597 6.874469 8.449169 6.369732 4.033444 47 H 5.372402 6.959703 8.856055 7.531668 5.145053 48 H 6.701142 8.108013 9.919668 8.081800 5.695757 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514081 0.000000 45 H 4.563386 7.190071 6.074723 1.773867 0.000000 46 H 3.492373 6.400434 6.061854 4.762901 4.395574 47 H 4.894386 6.878347 5.989843 4.918712 4.817702 48 H 3.550519 5.137171 4.551642 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211129138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000022 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2788 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000094 -0.000001068 -0.000000750 2 9 -0.000000048 -0.000000204 -0.000000178 3 9 0.000000926 0.000001386 0.000000576 4 8 0.000000284 0.000000432 -0.000000002 5 7 -0.000000543 0.000000415 0.000000589 6 7 -0.000000782 0.000000282 0.000000801 7 7 -0.000000973 0.000000778 0.000001044 8 7 0.000000085 -0.000000365 -0.000000393 9 7 -0.000000251 -0.000000096 0.000000077 10 6 -0.000000971 0.000000675 0.000001092 11 6 -0.000000675 0.000000439 0.000000737 12 6 -0.000000378 0.000000005 0.000000224 13 6 0.000000085 0.000000046 -0.000000024 14 6 0.000000260 -0.000000340 -0.000000425 15 6 0.000000774 -0.000000116 -0.000000558 16 6 0.000000075 -0.000000499 -0.000000463 17 6 -0.000000241 -0.000001064 -0.000000744 18 6 -0.000000062 -0.000000677 -0.000000400 19 6 -0.000000204 -0.000000210 -0.000000003 20 6 -0.000000128 -0.000000555 -0.000000394 21 6 -0.000000444 -0.000000815 -0.000000481 22 6 -0.000000537 -0.000000690 -0.000000297 23 6 -0.000000139 -0.000000347 -0.000000119 24 6 0.000000101 -0.000000017 -0.000000109 25 6 0.000000021 -0.000000088 -0.000000203 26 6 0.000000329 0.000000345 0.000000094 27 6 0.000000500 0.000000765 0.000000334 28 6 0.000000715 0.000000990 0.000000358 29 6 0.000000635 0.000000809 0.000000332 30 6 0.000000361 0.000000409 0.000000161 31 6 0.000000238 0.000000194 -0.000000020 32 1 -0.000001005 0.000000850 0.000001292 33 1 -0.000000614 0.000000431 0.000000773 34 1 0.000000134 0.000000107 0.000000166 35 1 0.000000183 -0.000000466 -0.000000456 36 1 -0.000000377 -0.000001337 -0.000000891 37 1 -0.000000606 -0.000001156 -0.000000547 38 1 -0.000000665 -0.000000934 -0.000000339 39 1 0.000000287 0.000000274 0.000000060 40 1 0.000000341 0.000000058 -0.000000123 41 1 0.000000602 0.000000885 0.000000385 42 1 0.000000764 0.000001010 0.000000373 43 1 0.000000309 0.000000269 0.000000033 44 1 -0.000000538 -0.000000249 0.000000159 45 1 -0.000000552 -0.000000267 0.000000131 46 1 0.000000934 0.000000074 -0.000000480 47 1 0.000000942 -0.000000393 -0.000000867 48 1 0.000000942 0.000000023 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001386 RMS 0.000000560 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 0.000000035 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 57 DE= 9.09D-12 DEPred=-1.39D-11 R=-6.54D-01 Trust test=-6.54D-01 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00276 0.00304 0.00360 0.00771 Eigenvalues --- 0.00900 0.00992 0.01361 0.01536 0.01644 Eigenvalues --- 0.01804 0.01885 0.02042 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02193 Eigenvalues --- 0.02207 0.02213 0.02219 0.02235 0.02244 Eigenvalues --- 0.02254 0.02263 0.02271 0.02278 0.02400 Eigenvalues --- 0.02428 0.02492 0.02771 0.03153 0.04454 Eigenvalues --- 0.04712 0.04864 0.05191 0.05448 0.05567 Eigenvalues --- 0.05620 0.06021 0.06507 0.06915 0.07299 Eigenvalues --- 0.07664 0.08337 0.08881 0.09625 0.12701 Eigenvalues --- 0.14881 0.15541 0.15776 0.15926 0.15953 Eigenvalues --- 0.15985 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16013 0.16111 0.16136 0.16764 0.18801 Eigenvalues --- 0.19235 0.19745 0.21172 0.21645 0.21978 Eigenvalues --- 0.22266 0.22933 0.22999 0.23471 0.23719 Eigenvalues --- 0.23890 0.24414 0.24692 0.24929 0.24961 Eigenvalues --- 0.25061 0.25131 0.25311 0.25844 0.26729 Eigenvalues --- 0.28037 0.29287 0.30312 0.30553 0.31336 Eigenvalues --- 0.33316 0.33496 0.34016 0.34456 0.34519 Eigenvalues --- 0.34613 0.34714 0.34804 0.35252 0.35343 Eigenvalues --- 0.35422 0.35456 0.35474 0.35506 0.35514 Eigenvalues --- 0.35769 0.35959 0.35984 0.36158 0.36609 Eigenvalues --- 0.39078 0.39644 0.41112 0.42019 0.42435 Eigenvalues --- 0.43175 0.44493 0.45334 0.45560 0.46595 Eigenvalues --- 0.46976 0.47101 0.47496 0.47612 0.47944 Eigenvalues --- 0.48167 0.48799 0.49738 0.50865 0.51839 Eigenvalues --- 0.52939 0.53883 0.54583 0.56206 0.59435 Eigenvalues --- 0.63290 0.65342 1.26522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.32351892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31314339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.073773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972960 6.685674 2 9 0 -2.018489 10.802734 2.800189 3 9 0 2.366568 9.395205 -0.054850 4 8 0 1.083373 8.432579 4.455566 5 7 0 1.115340 11.190446 5.099051 6 7 0 2.097018 10.918150 5.982107 7 7 0 2.730072 12.575624 4.579128 8 7 0 -0.484683 7.382129 6.489050 9 7 0 3.758519 4.215880 11.982160 10 6 0 3.039220 11.773526 5.629299 11 6 0 1.511169 12.175273 4.271192 12 6 0 -0.112702 10.433350 5.106643 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349042 8.335060 4.371641 15 6 0 -1.352185 7.108874 3.451827 16 6 0 -1.469127 7.889815 5.802133 17 6 0 -2.181899 7.279895 8.045553 18 6 0 -0.861543 7.036548 7.767931 19 6 0 2.977807 4.698301 11.269392 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111914 6.374154 10.061044 22 6 0 0.817369 5.800551 10.912226 23 6 0 2.015286 5.290121 10.393831 24 6 0 2.267878 5.364757 9.018333 25 6 0 1.329340 5.937677 8.175095 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173926 9.306742 1.963450 28 6 0 1.281475 9.742295 0.651783 29 6 0 0.308406 10.522348 0.047120 30 6 0 -0.810996 10.873872 0.793771 31 6 0 -0.916157 10.437340 2.103753 32 1 0 3.982972 11.823849 6.155277 33 1 0 0.886168 12.564608 3.479425 34 1 0 0.931535 8.013625 5.323169 35 1 0 -2.212461 8.963238 4.133952 36 1 0 -2.731953 7.071846 8.951960 37 1 0 -1.024046 6.787048 10.479753 38 1 0 0.627616 5.751959 11.979089 39 1 0 3.196229 4.971223 8.618317 40 1 0 1.519971 5.990402 7.109047 41 1 0 1.954606 8.701573 2.407149 42 1 0 0.428271 10.844587 -0.981052 43 1 0 -1.604696 11.481729 0.373490 44 1 0 -0.937374 11.088962 4.820664 45 1 0 -0.265808 10.108335 6.137467 46 1 0 -0.463420 6.500624 3.634177 47 1 0 -2.239530 6.496793 3.633183 48 1 0 -1.354695 7.415223 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240218 4.787179 0.000000 5 N 5.430698 3.905889 5.599210 2.832124 0.000000 6 N 5.895810 5.203395 6.231923 3.088021 1.348192 7 N 7.617034 5.371834 5.632135 4.460012 2.190068 8 N 2.554161 5.259353 7.416518 2.774402 4.358377 9 N 9.345095 12.691298 13.177729 9.032529 10.149293 10 C 7.181380 5.875944 6.198259 4.045358 2.079052 11 C 6.595181 4.062782 5.212977 3.771574 1.346074 12 C 4.082168 3.014664 5.819409 2.420244 1.442685 13 C 4.030383 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714189 3.809619 5.599394 2.948157 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250642 17 C 1.714008 6.320675 9.527834 4.987854 5.903056 18 C 2.541483 6.340436 8.785207 4.086975 5.318444 19 C 8.186118 11.573869 12.274892 7.997620 9.148214 20 C 3.980877 7.626936 9.489133 4.766858 6.027177 21 C 4.697981 8.715925 10.844396 6.089927 7.023118 22 C 6.071660 9.943292 11.644669 6.977592 7.933017 23 C 6.761599 10.213894 11.231654 6.782809 7.978623 24 C 6.292323 9.306441 9.928590 5.624360 7.115319 25 C 4.977393 7.985383 8.986786 4.485524 6.090929 26 C 5.255762 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027824 4.680057 29 C 7.827124 3.615583 2.348804 4.939848 5.159409 30 C 6.910548 2.342822 3.606040 4.791376 4.727201 31 C 5.590325 1.354131 4.064713 3.680789 3.696750 32 H 7.958657 6.951030 6.861250 4.774663 3.120917 33 H 6.794848 3.464476 4.972705 4.250342 2.136359 34 H 4.125040 4.779874 5.735082 0.975352 3.190016 35 H 2.837853 2.280415 6.220946 3.353738 4.118996 36 H 2.449669 7.229995 10.607334 6.051931 6.827110 37 H 4.422243 8.722978 11.369987 6.590889 7.274534 38 H 6.770291 10.805758 12.693025 7.999803 8.783504 39 H 7.118047 9.749380 9.771581 5.811510 7.442719 40 H 4.918928 7.365154 7.976893 3.632603 5.589657 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861002 4.504017 2.591438 5.983624 6.128567 43 H 7.348252 2.553651 4.506439 5.760762 5.460254 44 H 4.157637 2.309341 6.128252 3.357542 2.073990 45 H 3.482616 3.832950 6.766295 2.730795 2.038834 46 H 4.209655 4.649937 5.476892 2.607622 5.160694 47 H 3.466758 4.391340 6.574079 3.932590 5.952672 48 H 4.608266 3.474724 4.879402 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407451 6.399597 0.000000 9 N 9.147768 11.213737 7.629165 0.000000 10 C 1.320563 1.357126 5.695739 9.899205 0.000000 11 C 2.202454 1.319406 5.645932 11.307588 2.083457 12 C 2.425764 3.598468 3.370366 10.045696 3.464658 13 C 3.299300 4.400736 2.971881 10.016483 4.284944 14 C 4.597965 5.887665 2.477623 10.048623 5.715032 15 C 5.727993 6.915272 3.170481 10.356413 6.766447 16 C 4.681944 6.409822 1.303353 8.889253 5.953006 17 C 5.983631 8.011761 2.305145 7.757166 7.300075 18 C 5.197026 7.331406 1.377311 6.860092 6.498358 19 C 8.210828 10.337950 6.484091 1.162016 9.048383 20 C 5.583640 7.822400 2.460840 5.391210 6.796481 21 C 6.493459 8.751372 3.730162 4.830019 7.663108 22 C 7.220346 9.469328 4.874548 3.508034 8.277824 23 C 7.151552 9.348809 5.086615 2.591456 8.110718 24 C 6.331512 8.480375 4.247782 3.510869 7.290600 25 C 5.495784 7.678240 2.867031 4.833140 6.592564 26 C 4.047800 4.375077 4.429343 11.356320 4.673522 27 C 4.427001 4.466426 5.190007 11.531329 4.796123 28 C 5.519067 5.054723 6.539372 12.847352 5.656079 29 C 6.211268 5.533489 7.210300 13.932695 6.339046 30 C 5.947885 5.455645 6.688419 13.798166 6.246269 31 C 4.934777 4.898441 5.362025 12.575455 5.464419 32 H 2.099309 2.149225 6.308742 9.585621 1.081598 33 H 3.231160 2.146963 6.147778 12.257576 3.143788 34 H 3.198252 4.959856 1.940036 8.170488 4.321216 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850769 8.902075 3.348495 7.711347 8.151829 37 H 6.858270 9.078457 4.070718 5.633920 8.056178 38 H 8.050619 10.283100 5.833969 3.487420 9.077166 39 H 6.597258 8.623182 4.888289 3.493157 7.431703 40 H 5.087797 7.157512 2.517924 5.648651 6.159732 41 H 4.208779 4.508560 4.934874 10.726434 4.582088 42 H 7.160706 6.261819 8.283992 14.935701 7.167755 43 H 6.743656 6.137932 7.447230 14.707748 7.019589 44 H 3.253561 3.964677 4.090117 10.980787 4.115315 45 H 2.502575 4.182252 2.757484 9.223701 3.735546 46 H 5.619889 6.927983 2.987942 9.629831 6.637205 47 H 6.623556 7.908473 3.466884 10.530174 7.726163 48 H 6.082409 6.931892 4.177895 11.320043 6.979333 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543931 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965327 2.520033 1.502987 2.479412 17 C 7.200644 4.781532 4.814414 3.912116 4.671188 18 C 6.653077 4.379666 4.269477 3.668593 4.344504 19 C 10.345576 8.967804 8.932331 8.917769 9.256025 20 C 7.362030 5.360789 5.283602 4.931353 5.474617 21 C 8.355223 6.404932 6.529028 6.143691 6.764601 22 C 9.231564 7.485496 7.596224 7.341412 7.878847 23 C 9.227467 7.676945 7.631443 7.540367 7.927114 24 C 8.336131 6.830748 6.599261 6.595192 6.865332 25 C 7.360783 5.630804 5.342879 5.233301 5.556216 26 C 3.298543 2.513519 1.523521 2.534445 2.996439 27 C 3.697010 3.578312 2.531584 3.620624 3.664304 28 C 4.367181 4.718799 3.806458 4.768362 4.659541 29 C 4.692716 5.077796 4.349494 5.121801 5.099156 30 C 4.379333 4.391189 3.847979 4.419979 4.640405 31 C 3.689189 3.108521 2.562031 3.122544 3.617473 32 H 3.127792 4.450580 5.212159 6.616901 7.616005 33 H 1.081251 2.861440 3.567819 4.866342 5.897120 34 H 4.331506 2.644311 1.922164 2.491938 3.088020 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121492 5.739917 5.873740 4.948482 5.670678 37 H 8.602704 6.557163 6.819694 6.309596 7.042939 38 H 10.072304 8.348294 8.559051 8.273624 8.858613 39 H 8.581099 7.288053 6.941263 7.071715 7.207652 40 H 6.804860 5.139555 4.623172 4.606740 4.782836 41 H 3.967101 3.815767 2.721548 3.861043 3.816138 42 H 5.525348 6.125503 5.433292 6.173159 6.064321 43 H 5.038026 5.072266 4.697020 5.094320 5.353670 44 H 2.734474 1.091648 2.187361 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042055 4.213963 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171984 1.093121 48 H 5.861898 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229200 0.000000 21 C 4.719913 3.027772 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241378 5.755245 10.300164 6.765642 27 C 4.871232 7.236135 6.556593 10.540032 7.376695 28 C 6.125651 8.527966 7.909055 11.876575 8.756629 29 C 6.573433 8.982764 8.551637 12.922252 9.550058 30 C 5.866977 8.208800 7.960309 12.737006 9.094015 31 C 4.524784 6.846645 6.606911 11.493844 7.764302 32 H 6.732512 7.888364 6.999158 8.828248 7.084293 33 H 5.726786 7.628286 7.211465 11.266646 8.067327 34 H 2.451104 4.200381 3.185383 7.108880 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740228 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593830 2.150249 41 H 4.889460 7.136067 6.280206 9.778163 6.913796 42 H 7.638219 10.049856 9.628576 13.940958 10.620975 43 H 6.510790 8.766364 8.659658 13.628459 9.868003 44 H 3.388301 5.143710 5.011406 9.887127 6.131578 45 H 2.546028 3.913089 3.528340 8.131798 4.476687 46 H 2.764295 4.797986 4.187319 8.566616 5.081696 47 H 2.690423 4.481694 4.391620 9.421616 5.574943 48 H 3.434131 5.704590 5.400961 10.235589 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037596 9.080600 9.038034 7.930063 6.717723 27 C 8.707725 9.617750 9.376164 8.155204 7.068188 28 C 10.090594 11.001338 10.736286 9.493945 8.430755 29 C 10.847250 11.857695 11.719388 10.531996 9.387517 30 C 10.325625 11.435615 11.459812 10.366930 9.134057 31 C 8.970772 10.104163 10.188847 9.147709 7.883553 32 H 7.856352 8.302392 8.032853 7.270385 6.765238 33 H 9.090412 10.050061 10.099608 9.188388 8.133998 34 H 5.120948 6.012345 5.856928 4.738835 3.549829 35 H 6.800446 8.070158 8.399507 7.541862 6.166782 36 H 2.929410 4.249296 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262535 9.057901 8.684974 7.412168 6.426451 42 H 11.924950 12.924541 12.757690 11.549908 10.427114 43 H 11.052802 12.215038 12.322642 11.275970 10.010500 44 H 7.097350 8.255516 8.567669 7.788491 6.551789 45 H 5.418693 6.521395 6.821671 6.100859 4.908239 46 H 6.437714 7.422972 7.300837 6.143233 4.914349 47 H 6.771941 7.925519 8.078730 7.113232 5.803309 48 H 7.827887 8.929390 8.929061 7.816116 6.534956 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649033 5.638970 6.474519 7.246097 7.254677 33 H 3.121880 3.604813 4.014632 4.035510 3.598846 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048544 4.095295 36 H 7.295115 8.312035 9.598533 10.022271 9.203343 37 H 8.338221 9.149173 10.518456 11.160991 10.515026 38 H 10.059378 10.641803 12.027393 12.854197 12.386079 39 H 8.155158 8.195956 9.481302 10.612254 10.588798 40 H 5.896991 6.131478 7.471937 8.478044 8.316513 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320583 3.653290 4.737907 5.443983 5.226281 47 H 4.006245 4.726045 5.640878 5.962962 5.409417 48 H 2.663619 3.188239 3.928231 4.239073 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506821 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433170 4.951917 4.910488 0.000000 35 H 2.824020 7.117039 4.795808 3.492952 0.000000 36 H 7.843570 8.688681 8.556277 5.241775 5.201964 37 H 9.137485 8.315087 9.275436 5.649703 6.813026 38 H 11.038944 9.057761 10.896024 7.036247 8.940052 39 H 9.446147 7.324207 9.455374 5.024247 8.080820 40 H 7.124811 6.403526 7.536315 2.762073 5.623166 41 H 3.368414 5.283118 4.149021 3.165931 4.518271 42 H 3.389596 8.032562 4.802499 6.928984 6.056089 43 H 2.135099 8.047866 4.125998 6.554352 4.566537 44 H 2.794041 5.150830 2.702176 3.633597 2.572183 45 H 4.099030 4.582077 3.798094 2.546472 3.019069 46 H 4.247928 7.379909 6.214276 2.662285 3.061599 47 H 4.429264 8.570765 6.827299 3.900318 2.516914 48 H 3.068385 7.874463 5.718093 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309157 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301408 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815028 10.103621 7.350902 5.444924 42 H 11.085365 12.244300 13.926229 11.589042 9.497611 43 H 9.711227 11.158573 13.134056 11.550444 9.235039 44 H 6.035341 7.109098 9.065090 8.302745 6.104962 45 H 4.819077 5.519177 7.341714 6.673098 4.592422 46 H 5.809591 6.874463 8.449166 6.369753 4.033471 47 H 5.372388 6.959682 8.856040 7.531693 5.145086 48 H 6.701134 8.108010 9.919667 8.081814 5.695773 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459622 5.965284 4.514083 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492367 6.400427 6.061848 4.762901 4.395576 47 H 4.894384 6.878345 5.989842 4.918714 4.817702 48 H 3.550520 5.137168 4.551637 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212364035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000019 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2652 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3101 754. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000167 -0.000001097 -0.000000779 2 9 -0.000000002 -0.000000236 -0.000000172 3 9 0.000000999 0.000001366 0.000000533 4 8 0.000000426 0.000000316 -0.000000089 5 7 -0.000001014 0.000000320 0.000000328 6 7 -0.000000509 0.000000391 0.000000947 7 7 -0.000000904 0.000000647 0.000001263 8 7 0.000000056 -0.000000369 -0.000000400 9 7 -0.000000289 -0.000000071 0.000000023 10 6 -0.000000708 0.000000821 0.000000915 11 6 -0.000000642 0.000000503 0.000000932 12 6 -0.000000398 -0.000000386 0.000000015 13 6 -0.000000089 0.000000441 0.000000090 14 6 0.000000364 -0.000000287 -0.000000450 15 6 0.000000789 -0.000000188 -0.000000517 16 6 0.000000073 -0.000000499 -0.000000545 17 6 -0.000000162 -0.000000943 -0.000000872 18 6 -0.000000198 -0.000000807 -0.000000192 19 6 -0.000000012 -0.000000347 0.000000203 20 6 -0.000000142 -0.000000517 -0.000000389 21 6 -0.000000427 -0.000000804 -0.000000549 22 6 -0.000000360 -0.000000719 -0.000000306 23 6 -0.000000398 -0.000000201 -0.000000197 24 6 -0.000000001 -0.000000021 -0.000000189 25 6 0.000000140 -0.000000194 -0.000000115 26 6 0.000000349 0.000000244 0.000000184 27 6 0.000000630 0.000000727 0.000000264 28 6 0.000000549 0.000001068 0.000000445 29 6 0.000000735 0.000000772 0.000000244 30 6 0.000000403 0.000000407 0.000000080 31 6 0.000000017 0.000000337 0.000000058 32 1 -0.000001038 0.000000846 0.000001285 33 1 -0.000000673 0.000000464 0.000000752 34 1 0.000000122 0.000000091 0.000000280 35 1 0.000000133 -0.000000452 -0.000000473 36 1 -0.000000297 -0.000001348 -0.000000873 37 1 -0.000000613 -0.000001080 -0.000000546 38 1 -0.000000620 -0.000000908 -0.000000347 39 1 0.000000265 0.000000237 0.000000101 40 1 0.000000289 0.000000049 -0.000000171 41 1 0.000000621 0.000000895 0.000000377 42 1 0.000000757 0.000001001 0.000000408 43 1 0.000000293 0.000000262 0.000000062 44 1 -0.000000559 -0.000000208 0.000000056 45 1 -0.000000587 -0.000000236 0.000000203 46 1 0.000000939 0.000000068 -0.000000497 47 1 0.000000900 -0.000000403 -0.000000856 48 1 0.000000958 0.000000046 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001366 RMS 0.000000566 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 0.000000067 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 58 DE= 1.96D-11 DEPred=-1.07D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00270 0.00315 0.00377 0.00771 Eigenvalues --- 0.00897 0.00987 0.01407 0.01515 0.01649 Eigenvalues --- 0.01805 0.01885 0.02041 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02194 Eigenvalues --- 0.02206 0.02213 0.02219 0.02236 0.02243 Eigenvalues --- 0.02254 0.02262 0.02272 0.02283 0.02397 Eigenvalues --- 0.02457 0.02494 0.02775 0.03163 0.04511 Eigenvalues --- 0.04721 0.04958 0.05180 0.05437 0.05567 Eigenvalues --- 0.05623 0.05993 0.06488 0.06873 0.07159 Eigenvalues --- 0.07594 0.08338 0.08886 0.09635 0.12694 Eigenvalues --- 0.14896 0.15493 0.15834 0.15925 0.15945 Eigenvalues --- 0.15985 0.16001 0.16004 0.16008 0.16010 Eigenvalues --- 0.16014 0.16112 0.16138 0.16801 0.18774 Eigenvalues --- 0.19255 0.19739 0.21219 0.21949 0.22093 Eigenvalues --- 0.22315 0.22966 0.22981 0.23488 0.23745 Eigenvalues --- 0.23893 0.24580 0.24661 0.24903 0.24960 Eigenvalues --- 0.25052 0.25132 0.25286 0.25845 0.26821 Eigenvalues --- 0.28078 0.29299 0.30253 0.30526 0.31338 Eigenvalues --- 0.33265 0.33488 0.34082 0.34455 0.34520 Eigenvalues --- 0.34632 0.34718 0.34803 0.35207 0.35342 Eigenvalues --- 0.35422 0.35457 0.35472 0.35503 0.35515 Eigenvalues --- 0.35774 0.35963 0.35983 0.36134 0.36627 Eigenvalues --- 0.39114 0.39628 0.41324 0.42089 0.42421 Eigenvalues --- 0.43198 0.44577 0.45457 0.45554 0.46587 Eigenvalues --- 0.46957 0.47055 0.47504 0.47554 0.47905 Eigenvalues --- 0.48169 0.48720 0.49751 0.50729 0.52308 Eigenvalues --- 0.53041 0.53895 0.54641 0.56168 0.59394 Eigenvalues --- 0.63171 0.65411 1.26552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.72091336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31344596D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49331 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.482249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961768 7.972971 6.685674 2 9 0 -2.018491 10.802721 2.800188 3 9 0 2.366581 9.395226 -0.054844 4 8 0 1.083381 8.432581 4.455567 5 7 0 1.115327 11.190454 5.099051 6 7 0 2.097016 10.918158 5.982094 7 7 0 2.730034 12.575664 4.579137 8 7 0 -0.484679 7.382116 6.489045 9 7 0 3.758504 4.215851 11.982160 10 6 0 3.039203 11.773553 5.629291 11 6 0 1.511133 12.175302 4.271206 12 6 0 -0.112707 10.433345 5.106644 13 6 0 -0.057029 9.194293 4.172751 14 6 0 -1.349034 8.335050 4.371636 15 6 0 -1.352164 7.108861 3.451824 16 6 0 -1.469121 7.889807 5.802128 17 6 0 -2.181890 7.279909 8.045555 18 6 0 -0.861538 7.036549 7.767930 19 6 0 2.977795 4.698277 11.269391 20 6 0 0.125557 6.445497 8.681324 21 6 0 -0.111885 6.374212 10.061050 22 6 0 0.817394 5.800603 10.912234 23 6 0 2.015278 5.290105 10.393830 24 6 0 2.267844 5.364679 9.018324 25 6 0 1.329310 5.937607 8.175085 26 6 0 0.056489 9.651384 2.723855 27 6 0 1.173935 9.306751 1.963452 28 6 0 1.281485 9.742308 0.651787 29 6 0 0.308412 10.522355 0.047123 30 6 0 -0.810994 10.873870 0.793771 31 6 0 -0.916155 10.437335 2.103753 32 1 0 3.982959 11.823880 6.155262 33 1 0 0.886120 12.564640 3.479451 34 1 0 0.931543 8.013624 5.323169 35 1 0 -2.212456 8.963221 4.133942 36 1 0 -2.731942 7.071867 8.951965 37 1 0 -1.023989 6.787162 10.479764 38 1 0 0.627664 5.752059 11.979103 39 1 0 3.196170 4.971092 8.618303 40 1 0 1.519919 5.990286 7.109031 41 1 0 1.954619 8.701587 2.407152 42 1 0 0.428277 10.844596 -0.981048 43 1 0 -1.604697 11.481723 0.373490 44 1 0 -0.937385 11.088950 4.820665 45 1 0 -0.265811 10.108327 6.137468 46 1 0 -0.463398 6.500616 3.634182 47 1 0 -2.239508 6.496777 3.633174 48 1 0 -1.354668 7.415208 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898394 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641966 4.240218 4.787181 0.000000 5 N 5.430679 3.905883 5.599207 2.832129 0.000000 6 N 5.895799 5.203388 6.231903 3.088015 1.348193 7 N 7.617013 5.371823 5.632145 4.460030 2.190068 8 N 2.554162 5.259352 7.416521 2.774405 4.358387 9 N 9.345094 12.691302 13.177740 9.032536 10.149318 10 C 7.181367 5.875935 6.198246 4.045363 2.079052 11 C 6.595156 4.062772 5.212995 3.771594 1.346074 12 C 4.082147 3.014662 5.819409 2.420244 1.442685 13 C 4.030375 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714202 3.809622 5.599398 2.948154 5.045916 16 C 1.736538 4.218829 7.161217 2.936511 4.250642 17 C 1.714008 6.320664 9.527835 4.987852 5.903041 18 C 2.541483 6.340430 8.785209 4.086974 5.318443 19 C 8.186116 11.573872 12.274902 7.997627 9.148237 20 C 3.980876 7.626933 9.489137 4.766860 6.027183 21 C 4.697982 8.715903 10.844383 6.089909 7.023081 22 C 6.071661 9.943275 11.644659 6.977579 7.932991 23 C 6.761597 10.213895 11.231662 6.782814 7.978641 24 C 6.292320 9.306459 9.928617 5.624387 7.115381 25 C 4.977390 7.985401 8.986813 4.485554 6.090991 26 C 5.255755 2.374225 3.622611 2.353469 3.021826 27 C 6.417351 3.623484 2.346008 2.642538 3.658381 28 C 7.585746 4.077983 1.340607 4.027825 4.680053 29 C 7.827119 3.615584 2.348804 4.939849 5.159404 30 C 6.910539 2.342822 3.606040 4.791377 4.727195 31 C 5.590315 1.354131 4.064713 3.680789 3.696744 32 H 7.958648 6.951021 6.861228 4.774665 3.120917 33 H 6.794817 3.464466 4.972745 4.250368 2.136359 34 H 4.125039 4.779874 5.735083 0.975352 3.190024 35 H 2.837851 2.280413 6.220943 3.353738 4.118997 36 H 2.449671 7.229983 10.607335 6.051927 6.827092 37 H 4.422245 8.722937 11.369957 6.590854 7.274457 38 H 6.770293 10.805730 12.693005 7.999779 8.783454 39 H 7.118043 9.749413 9.771625 5.811553 7.442815 40 H 4.918922 7.365189 7.976939 3.632663 5.589764 41 H 6.558010 4.511634 2.590806 2.242192 3.761009 42 H 8.860997 4.504017 2.591438 5.983624 6.128562 43 H 7.348241 2.553650 4.506439 5.760762 5.460247 44 H 4.157608 2.309339 6.128253 3.357542 2.073989 45 H 3.482594 3.832951 6.766294 2.730794 2.038835 46 H 4.209666 4.649943 5.476903 2.607621 5.160697 47 H 3.466780 4.391340 6.574081 3.932589 5.952672 48 H 4.608279 3.474732 4.879401 3.345544 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407464 6.399615 0.000000 9 N 9.147801 11.213785 7.629165 0.000000 10 C 1.320563 1.357126 5.695756 9.899252 0.000000 11 C 2.202454 1.319405 5.645946 11.307623 2.083457 12 C 2.425765 3.598468 3.370369 10.045707 3.464658 13 C 3.299295 4.400743 2.971883 10.016489 4.284944 14 C 4.597965 5.887670 2.477622 10.048622 5.715035 15 C 5.727989 6.915281 3.170475 10.356402 6.766448 16 C 4.681947 6.409826 1.303354 8.889253 5.953011 17 C 5.983625 8.011746 2.305145 7.757164 7.300068 18 C 5.197032 7.331411 1.377311 6.860091 6.498366 19 C 8.210859 10.337993 6.484091 1.162016 9.048427 20 C 5.583654 7.822415 2.460840 5.391210 6.796500 21 C 6.493425 8.751336 3.730157 4.830020 7.663076 22 C 7.220324 9.469306 4.874544 3.508034 8.277805 23 C 7.151579 9.348845 5.086615 2.591456 8.110756 24 C 6.331588 8.480465 4.247786 3.510869 7.290693 25 C 5.495860 7.678325 2.867036 4.833140 6.592653 26 C 4.047788 4.375080 4.429345 11.356326 4.673515 27 C 4.426985 4.466435 5.190011 11.531338 4.796114 28 C 5.519048 5.054728 6.539375 12.847361 5.656065 29 C 6.211252 5.533487 7.210302 13.932704 6.339031 30 C 5.947872 5.455637 6.688420 13.798172 6.246255 31 C 4.934766 4.898436 5.362025 12.575461 5.464408 32 H 2.099309 2.149225 6.308761 9.585678 1.081598 33 H 3.231160 2.146963 6.147788 12.257607 3.143788 34 H 3.198254 4.959875 1.940040 8.170493 4.321227 35 H 5.080255 6.138090 3.321387 10.944606 6.141168 36 H 6.850761 8.902055 3.348495 7.711341 8.151817 37 H 6.858195 9.078372 4.070708 5.633922 8.056098 38 H 8.050571 10.283046 5.833963 3.487421 9.077115 39 H 6.597373 8.623320 4.888295 3.493156 7.431844 40 H 5.087922 7.157649 2.517934 5.648651 6.159872 41 H 4.208762 4.508576 4.934879 10.726444 4.582082 42 H 7.160688 6.261816 8.283993 14.935710 7.167739 43 H 6.743643 6.137921 7.447229 14.707754 7.019574 44 H 3.253564 3.964672 4.090116 10.980795 4.115315 45 H 2.502582 4.182252 2.757487 9.223709 3.735550 46 H 5.619884 6.927998 2.987932 9.629815 6.637209 47 H 6.623554 7.908480 3.466878 10.530163 7.726165 48 H 6.082399 6.931897 4.177889 11.320031 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369753 1.552580 0.000000 14 C 4.789382 2.543930 1.564331 0.000000 15 C 5.876961 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965323 2.520031 1.502987 2.479412 17 C 7.200625 4.781514 4.814407 3.912117 4.671196 18 C 6.653076 4.379659 4.269474 3.668592 4.344504 19 C 10.345607 8.967812 8.932336 8.917768 9.256015 20 C 7.362039 5.360787 5.283602 4.931352 5.474613 21 C 8.355185 6.404897 6.529008 6.143684 6.764605 22 C 9.231538 7.485470 7.596208 7.341407 7.878847 23 C 9.227493 7.676951 7.631447 7.540365 7.927105 24 C 8.336205 6.830786 6.599285 6.595196 6.865315 25 C 7.360854 5.630844 5.342904 5.233305 5.556198 26 C 3.298552 2.513518 1.523522 2.534446 2.996442 27 C 3.697028 3.578312 2.531584 3.620625 3.664307 28 C 4.367195 4.718798 3.806459 4.768363 4.659544 29 C 4.692723 5.077796 4.349494 5.121801 5.099161 30 C 4.379333 4.391188 3.847979 4.419978 4.640409 31 C 3.689188 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212157 6.616903 7.616004 33 H 1.081251 2.861439 3.567833 4.866348 5.897135 34 H 4.331525 2.644313 1.922164 2.491939 3.088016 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121468 5.739897 5.873733 4.948483 5.670689 37 H 8.602621 6.557095 6.819656 6.309583 7.042949 38 H 10.072250 8.348250 8.559025 8.273616 8.858618 39 H 8.581214 7.288115 6.941302 7.071723 7.207628 40 H 6.804979 5.139630 4.623221 4.606749 4.782806 41 H 3.967124 3.815767 2.721549 3.861045 3.816141 42 H 5.525354 6.125503 5.433292 6.173158 6.064325 43 H 5.038020 5.072265 4.697019 5.094319 5.353675 44 H 2.734467 1.091648 2.187360 2.820469 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042072 4.213963 2.776885 2.166411 1.092301 47 H 6.835205 4.710728 3.511545 2.171984 1.093121 48 H 5.861908 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501814 3.716849 1.401822 22 C 5.975459 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539413 4.941105 3.761869 2.452637 2.423041 25 C 4.156108 3.761261 2.484605 3.718625 1.401161 26 C 3.860882 6.241373 5.755244 10.300169 6.765643 27 C 4.871233 7.236134 6.556594 10.540040 7.376698 28 C 6.125652 8.527965 7.909056 11.876583 8.756632 29 C 6.573432 8.982760 8.551636 12.922260 9.550059 30 C 5.866975 8.208793 7.960306 12.737012 9.094014 31 C 4.524781 6.846637 6.606907 11.493848 7.764301 32 H 6.732519 7.888362 6.999170 8.828300 7.084317 33 H 5.726784 7.628262 7.211460 11.266674 8.067333 34 H 2.451106 4.200380 3.185384 7.108884 3.792868 35 H 2.118398 4.258544 4.329309 9.800157 5.699467 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826411 2.740238 2.728118 4.582710 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407097 39 H 6.181803 5.880664 4.631872 2.674021 3.406832 40 H 3.774989 4.030335 2.683310 4.593831 2.150248 41 H 4.889463 7.136068 6.280209 9.778173 6.913801 42 H 7.638218 10.049853 9.628575 13.940966 10.620977 43 H 6.510787 8.766355 8.659653 13.628464 9.868002 44 H 3.388292 5.143686 5.011394 9.887133 6.131573 45 H 2.546025 3.913069 3.528331 8.131805 4.476684 46 H 2.764294 4.797992 4.187315 8.566601 5.081687 47 H 2.690425 4.481710 4.391623 9.421606 5.574942 48 H 3.434132 5.704598 5.400959 10.235577 6.523060 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413407 2.787976 2.410942 1.385692 0.000000 26 C 8.037577 9.080586 9.038038 7.930086 6.717747 27 C 8.707710 9.617738 9.376171 8.155230 7.068215 28 C 10.090579 11.001326 10.736292 9.493970 8.430780 29 C 10.847234 11.857682 11.719394 10.532019 9.387541 30 C 10.325606 11.435601 11.459816 10.366952 9.134078 31 C 8.970752 10.104148 10.188850 9.147730 7.883574 32 H 7.856323 8.302376 8.032898 7.270490 6.765335 33 H 9.090372 10.050034 10.099629 9.188456 8.134063 34 H 5.120931 6.012333 5.856932 4.738859 3.549859 35 H 6.800440 8.070154 8.399507 7.541868 6.166789 36 H 2.929418 4.249300 5.271598 5.283630 4.287640 37 H 1.085257 2.133313 3.389058 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262522 9.057892 8.684982 7.412196 6.426480 42 H 11.924934 12.924528 12.757696 11.549932 10.427137 43 H 11.052782 12.215022 12.322645 11.275990 10.010520 44 H 7.097312 8.255487 8.567672 7.788524 6.551822 45 H 5.418654 6.521366 6.821675 6.100896 4.908279 46 H 6.437715 7.422970 7.300823 6.143209 4.914324 47 H 6.771956 7.925529 8.078721 7.113206 5.803282 48 H 7.827887 8.929388 8.929051 7.816099 6.534940 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649023 5.638955 6.474499 7.246076 7.254660 33 H 3.121902 3.604848 4.014668 4.035535 3.598857 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758627 4.036915 4.993997 5.048540 4.095291 36 H 7.295109 8.312033 9.598532 10.022267 9.203336 37 H 8.338185 9.149140 10.518423 11.160956 10.514989 38 H 10.059353 10.641781 12.027371 12.854174 12.386053 39 H 8.155198 8.195999 9.481344 10.612294 10.588836 40 H 5.897036 6.131527 7.471982 8.478086 8.316553 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320590 3.653299 4.737918 5.443994 5.226290 47 H 4.006246 4.726047 5.640880 5.962963 5.409417 48 H 2.663620 3.188238 3.928232 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506808 0.000000 33 H 3.109046 4.159219 0.000000 34 H 4.433170 4.951926 4.910510 0.000000 35 H 2.824017 7.117040 4.795805 3.492953 0.000000 36 H 7.843562 8.688675 8.556246 5.241774 5.201965 37 H 9.137447 8.315009 9.275352 5.649672 6.813012 38 H 11.038918 9.057711 10.895969 7.036226 8.940044 39 H 9.446184 7.324364 9.455480 5.024286 8.080830 40 H 7.124851 6.403675 7.536424 2.762135 5.623177 41 H 3.368415 5.283105 4.149059 3.165933 4.518270 42 H 3.389596 8.032539 4.802523 6.928985 6.056085 43 H 2.135099 8.047848 4.125999 6.554353 4.566533 44 H 2.794041 5.150831 2.702164 3.633597 2.572181 45 H 4.099030 4.582083 3.798088 2.546472 3.019075 46 H 4.247936 7.379910 6.214301 2.662279 3.061599 47 H 4.429265 8.570767 6.827308 3.900316 2.516912 48 H 3.068390 7.874455 5.718111 3.756723 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309183 0.000000 38 H 4.710882 2.459149 0.000000 39 H 6.298182 4.957105 4.301408 0.000000 40 H 4.758628 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.814998 10.103601 7.350948 5.444978 42 H 11.085361 12.244266 13.926206 11.589082 9.497652 43 H 9.711218 11.158535 13.134030 11.550479 9.235075 44 H 6.035315 7.109028 9.065043 8.302802 6.105026 45 H 4.819055 5.519104 7.341666 6.673158 4.592497 46 H 5.809599 6.874471 8.449169 6.369721 4.033430 47 H 5.372407 6.959712 8.856060 7.531654 5.145037 48 H 6.701145 8.108015 9.919669 8.081792 5.695749 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965285 4.514083 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492375 6.400437 6.061856 4.762900 4.395574 47 H 4.894386 6.878347 5.989842 4.918710 4.817703 48 H 3.550517 5.137172 4.551644 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724230 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0207958450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000026 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000267 -0.000001094 -0.000000717 2 9 -0.000000033 -0.000000211 -0.000000216 3 9 0.000001023 0.000001353 0.000000504 4 8 0.000000461 0.000000429 -0.000000174 5 7 -0.000000700 0.000000426 0.000000723 6 7 -0.000000810 0.000000476 0.000000604 7 7 -0.000000614 0.000000885 0.000001157 8 7 -0.000000169 -0.000000271 -0.000000562 9 7 -0.000000312 -0.000000053 0.000000007 10 6 -0.000000912 0.000000589 0.000001158 11 6 -0.000000988 0.000000052 0.000000808 12 6 -0.000000212 -0.000000104 0.000000114 13 6 -0.000000114 0.000000362 -0.000000070 14 6 0.000000264 -0.000000394 -0.000000505 15 6 0.000000789 -0.000000144 -0.000000489 16 6 0.000000444 -0.000000622 -0.000000259 17 6 -0.000000240 -0.000000985 -0.000000809 18 6 0.000000019 -0.000000714 -0.000000445 19 6 -0.000000129 -0.000000264 0.000000087 20 6 -0.000000104 -0.000000570 -0.000000321 21 6 -0.000000424 -0.000000837 -0.000000597 22 6 -0.000000440 -0.000000730 -0.000000360 23 6 -0.000000225 -0.000000309 -0.000000056 24 6 0.000000070 -0.000000010 -0.000000073 25 6 -0.000000038 -0.000000035 -0.000000225 26 6 0.000000385 0.000000257 0.000000087 27 6 0.000000456 0.000000761 0.000000434 28 6 0.000000578 0.000001044 0.000000464 29 6 0.000000710 0.000000771 0.000000262 30 6 0.000000310 0.000000406 0.000000250 31 6 0.000000247 0.000000256 -0.000000007 32 1 -0.000000981 0.000000877 0.000001283 33 1 -0.000000668 0.000000516 0.000000693 34 1 0.000000103 0.000000014 0.000000351 35 1 0.000000156 -0.000000452 -0.000000443 36 1 -0.000000376 -0.000001333 -0.000000871 37 1 -0.000000599 -0.000001174 -0.000000552 38 1 -0.000000647 -0.000000950 -0.000000358 39 1 0.000000293 0.000000287 0.000000081 40 1 0.000000336 0.000000069 -0.000000092 41 1 0.000000603 0.000000891 0.000000371 42 1 0.000000764 0.000001013 0.000000365 43 1 0.000000303 0.000000273 0.000000029 44 1 -0.000000552 -0.000000235 0.000000145 45 1 -0.000000539 -0.000000242 0.000000102 46 1 0.000000911 0.000000099 -0.000000505 47 1 0.000000925 -0.000000406 -0.000000870 48 1 0.000000946 0.000000033 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001353 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000066 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 59 DE= -5.00D-12 DEPred=-2.48D-11 R= 2.02D-01 Trust test= 2.02D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00225 0.00278 0.00304 0.00359 0.00770 Eigenvalues --- 0.00888 0.00994 0.01360 0.01539 0.01646 Eigenvalues --- 0.01805 0.01885 0.02041 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02185 0.02193 Eigenvalues --- 0.02208 0.02213 0.02220 0.02235 0.02244 Eigenvalues --- 0.02255 0.02264 0.02272 0.02281 0.02397 Eigenvalues --- 0.02432 0.02492 0.02771 0.03147 0.04410 Eigenvalues --- 0.04708 0.04868 0.05191 0.05454 0.05568 Eigenvalues --- 0.05618 0.06042 0.06514 0.06924 0.07313 Eigenvalues --- 0.07694 0.08337 0.08879 0.09617 0.12695 Eigenvalues --- 0.14883 0.15533 0.15757 0.15926 0.15964 Eigenvalues --- 0.15984 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16013 0.16112 0.16138 0.16781 0.18856 Eigenvalues --- 0.19237 0.19773 0.21180 0.21633 0.21973 Eigenvalues --- 0.22281 0.22922 0.23022 0.23452 0.23723 Eigenvalues --- 0.23885 0.24398 0.24717 0.24935 0.24966 Eigenvalues --- 0.25061 0.25132 0.25323 0.25845 0.26705 Eigenvalues --- 0.28024 0.29293 0.30341 0.30571 0.31359 Eigenvalues --- 0.33332 0.33422 0.34049 0.34457 0.34520 Eigenvalues --- 0.34605 0.34716 0.34803 0.35240 0.35343 Eigenvalues --- 0.35422 0.35456 0.35473 0.35505 0.35515 Eigenvalues --- 0.35772 0.35971 0.35986 0.36138 0.36646 Eigenvalues --- 0.39084 0.39599 0.41236 0.42082 0.42420 Eigenvalues --- 0.43114 0.44445 0.45127 0.45557 0.46608 Eigenvalues --- 0.46968 0.47094 0.47497 0.47586 0.47955 Eigenvalues --- 0.48169 0.48852 0.49687 0.51016 0.51868 Eigenvalues --- 0.52938 0.53879 0.54636 0.56273 0.59476 Eigenvalues --- 0.63411 0.65386 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.56601784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24584836D-03 Quartic linear search produced a step of -0.42281. Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 -0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 -0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49331 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 -0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 -0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 -0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 -0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 0.00000 2.59081 R30 2.04179 0.00000 -0.00000 0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 -0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 -0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64654 0.00000 -0.00000 0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 -0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 0.00000 2.61967 R46 2.04629 0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 -0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 -0.00000 0.00000 -0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 -0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 -0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 -0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 0.00000 1.90339 A17 1.85522 0.00000 -0.00000 0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 -0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 0.00000 1.92806 A29 1.88479 0.00000 -0.00000 0.00000 0.00000 1.88479 A30 1.91133 -0.00000 -0.00000 0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 -0.00000 0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 -0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 -0.00000 0.00000 -0.00000 1.89058 A39 1.98202 0.00000 -0.00000 0.00000 -0.00000 1.98202 A40 2.13975 0.00000 -0.00000 0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 -0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 0.00000 2.24718 A45 1.98997 -0.00000 -0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 -0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 -0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 -0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 -0.00000 0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 0.00000 2.09695 A59 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 -0.00000 0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 -0.00000 0.00000 2.08135 A65 2.09364 -0.00000 -0.00000 0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 -0.00000 -0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 -0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 -0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 -0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 -0.00000 0.00000 0.00000 2.08210 A79 2.12081 -0.00000 -0.00000 0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 -0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 -0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 -0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D2 3.11787 -0.00000 -0.00000 0.00000 -0.00000 3.11787 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 -0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 -0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 -0.00000 -0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 -0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10721 -0.00000 -0.00000 -0.00000 -0.00000 3.10720 D10 -0.00517 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13880 -0.00000 -0.00000 0.00000 0.00000 -3.13879 D12 -3.10432 0.00000 0.00000 0.00000 0.00000 -3.10432 D13 0.04524 0.00000 0.00000 0.00000 0.00001 0.04525 D14 -1.58355 -0.00000 -0.00001 0.00000 -0.00000 -1.58356 D15 2.55362 0.00000 -0.00001 0.00001 -0.00000 2.55362 D16 0.51161 -0.00000 -0.00001 0.00001 -0.00000 0.51161 D17 1.51156 -0.00000 -0.00001 0.00000 -0.00001 1.51155 D18 -0.63446 -0.00000 -0.00001 0.00000 -0.00001 -0.63446 D19 -2.67646 -0.00000 -0.00001 0.00000 -0.00001 -2.67647 D20 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D21 3.13304 -0.00000 -0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 -0.00000 -0.00000 0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 0.00000 0.00000 0.00415 D25 3.13741 0.00000 -0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 -0.00000 0.00000 -3.12468 D28 0.01294 0.00000 -0.00000 -0.00000 -0.00000 0.01294 D29 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D30 0.90108 -0.00000 -0.00000 0.00000 -0.00000 0.90108 D31 3.01985 -0.00000 -0.00000 0.00000 -0.00000 3.01985 D32 -1.15019 0.00000 -0.00000 0.00000 -0.00000 -1.15019 D33 3.03379 -0.00000 -0.00000 0.00000 -0.00000 3.03379 D34 -1.13063 -0.00000 -0.00000 -0.00000 -0.00000 -1.13063 D35 0.98251 0.00000 -0.00000 0.00000 -0.00000 0.98251 D36 -1.16052 -0.00000 -0.00000 0.00000 -0.00000 -1.16052 D37 0.95825 -0.00000 -0.00000 -0.00000 -0.00000 0.95825 D38 3.07139 0.00000 -0.00000 0.00000 -0.00000 3.07139 D39 -1.04338 0.00000 -0.00000 0.00000 -0.00000 -1.04338 D40 1.08499 -0.00000 -0.00000 0.00000 -0.00000 1.08499 D41 -3.13419 0.00000 -0.00000 0.00000 -0.00000 -3.13419 D42 3.12512 0.00000 -0.00000 0.00000 -0.00000 3.12512 D43 -1.02970 -0.00000 -0.00000 0.00000 -0.00000 -1.02970 D44 1.03431 0.00000 -0.00000 0.00000 -0.00000 1.03431 D45 1.01971 -0.00000 -0.00000 0.00000 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0.00001 2.35942 D64 -0.80839 0.00000 0.00001 -0.00000 0.00000 -0.80839 D65 -1.77616 0.00000 0.00001 -0.00000 0.00001 -1.77615 D66 1.33922 0.00000 0.00001 -0.00000 0.00000 1.33922 D67 0.29863 0.00000 0.00001 -0.00000 0.00001 0.29864 D68 -2.86917 0.00000 0.00001 -0.00000 0.00000 -2.86917 D69 -0.01265 -0.00000 -0.00000 0.00000 0.00000 -0.01265 D70 -3.13770 -0.00000 -0.00000 0.00000 -0.00000 -3.13770 D71 3.10250 0.00000 0.00000 -0.00000 0.00000 3.10251 D72 -0.02255 0.00000 0.00000 -0.00000 0.00000 -0.02255 D73 2.87323 0.00000 0.00002 -0.00000 0.00002 2.87325 D74 -0.27081 0.00000 0.00002 -0.00000 0.00002 -0.27080 D75 -0.28574 0.00000 0.00002 -0.00000 0.00002 -0.28572 D76 2.85339 0.00000 0.00002 -0.00000 0.00002 2.85341 D77 3.12776 -0.00000 0.00000 0.00000 0.00000 3.12776 D78 -0.03377 0.00000 0.00000 -0.00000 0.00000 -0.03377 D79 -0.01140 -0.00000 0.00000 -0.00000 0.00000 -0.01140 D80 3.11026 0.00000 0.00000 -0.00000 0.00000 3.11026 D81 -3.13085 -0.00000 -0.00000 -0.00000 -0.00000 -3.13085 D82 0.00336 0.00000 -0.00000 0.00000 -0.00000 0.00336 D83 0.00834 -0.00000 -0.00000 0.00000 -0.00000 0.00834 D84 -3.14063 0.00000 -0.00000 0.00000 -0.00000 -3.14063 D85 0.00626 0.00000 -0.00000 0.00000 0.00000 0.00626 D86 3.13821 0.00000 0.00000 -0.00000 0.00000 3.13821 D87 -3.11563 -0.00000 -0.00000 0.00000 -0.00000 -3.11563 D88 0.01631 -0.00000 -0.00000 0.00000 -0.00000 0.01631 D89 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 -0.00000 -0.00000 0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 -0.00000 0.00000 -0.00000 0.00856 D92 -3.12994 -0.00000 -0.00000 0.00000 -0.00000 -3.12994 D93 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 -0.00000 0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 -0.00000 0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00430 -0.00000 0.00000 -0.00000 0.00000 0.00430 D101 -3.12462 -0.00000 0.00000 0.00000 0.00000 -3.12461 D102 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 -0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 -0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 -0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 -0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000014 0.000004 NO Predicted change in Energy=-1.559193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972967 6.685674 2 9 0 -2.018490 10.802726 2.800187 3 9 0 2.366579 9.395220 -0.054843 4 8 0 1.083377 8.432579 4.455567 5 7 0 1.115330 11.190450 5.099052 6 7 0 2.097017 10.918152 5.982096 7 7 0 2.730047 12.575648 4.579132 8 7 0 -0.484682 7.382120 6.489046 9 7 0 3.758511 4.215863 11.982159 10 6 0 3.039210 11.773540 5.629289 11 6 0 1.511143 12.175291 4.271202 12 6 0 -0.112707 10.433345 5.106644 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349038 8.335053 4.371638 15 6 0 -1.352172 7.108865 3.451825 16 6 0 -1.469125 7.889810 5.802130 17 6 0 -2.181894 7.279905 8.045555 18 6 0 -0.861540 7.036549 7.767930 19 6 0 2.977800 4.698287 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111895 6.374191 10.061048 22 6 0 0.817386 5.800585 10.912231 23 6 0 2.015282 5.290112 10.393830 24 6 0 2.267856 5.364708 9.018327 25 6 0 1.329320 5.937633 8.175088 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173933 9.306748 1.963453 28 6 0 1.281484 9.742304 0.651788 29 6 0 0.308412 10.522354 0.047124 30 6 0 -0.810993 10.873872 0.793772 31 6 0 -0.916155 10.437337 2.103753 32 1 0 3.982966 11.823863 6.155261 33 1 0 0.886132 12.564631 3.479445 34 1 0 0.931539 8.013623 5.323169 35 1 0 -2.212459 8.963226 4.133946 36 1 0 -2.731946 7.071861 8.951964 37 1 0 -1.024009 6.787121 10.479760 38 1 0 0.627648 5.752024 11.979098 39 1 0 3.196192 4.971141 8.618308 40 1 0 1.519937 5.990329 7.109036 41 1 0 1.954615 8.701583 2.407153 42 1 0 0.428279 10.844594 -0.981048 43 1 0 -1.604694 11.481726 0.373490 44 1 0 -0.937382 11.088953 4.820665 45 1 0 -0.265811 10.108329 6.137469 46 1 0 -0.463406 6.500619 3.634181 47 1 0 -2.239516 6.496782 3.633177 48 1 0 -1.354678 7.415213 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430685 3.905885 5.599206 2.832128 0.000000 6 N 5.895804 5.203391 6.231903 3.088015 1.348193 7 N 7.617021 5.371825 5.632135 4.460023 2.190068 8 N 2.554162 5.259353 7.416519 2.774403 4.358383 9 N 9.345095 12.691300 13.177732 9.032532 10.149307 10 C 7.181372 5.875937 6.198241 4.045359 2.079053 11 C 6.595164 4.062774 5.212987 3.771587 1.346074 12 C 4.082154 3.014664 5.819408 2.420244 1.442685 13 C 4.030377 2.884147 4.877173 1.400260 2.493413 14 C 2.843728 3.001172 5.875670 2.435815 3.841294 15 C 3.714198 3.809622 5.599397 2.948154 5.045915 16 C 1.736539 4.218832 7.161216 2.936510 4.250642 17 C 1.714008 6.320669 9.527834 4.987852 5.903045 18 C 2.541483 6.340433 8.785208 4.086974 5.318442 19 C 8.186118 11.573872 12.274895 7.997623 9.148227 20 C 3.980877 7.626935 9.489134 4.766858 6.027180 21 C 4.697982 8.715912 10.844385 6.089914 7.023093 22 C 6.071661 9.943282 11.644660 6.977582 7.932999 23 C 6.761598 10.213895 11.231656 6.782811 7.978633 24 C 6.292321 9.306452 9.928604 5.624376 7.115357 25 C 4.977391 7.985395 8.986801 4.485542 6.090968 26 C 5.255758 2.374225 3.622611 2.353468 3.021826 27 C 6.417352 3.623484 2.346008 2.642537 3.658380 28 C 7.585748 4.077983 1.340607 4.027823 4.680053 29 C 7.827122 3.615584 2.348804 4.939848 5.159404 30 C 6.910544 2.342822 3.606040 4.791376 4.727196 31 C 5.590319 1.354131 4.064713 3.680789 3.696745 32 H 7.958652 6.951023 6.861224 4.774661 3.120917 33 H 6.794826 3.464468 4.972734 4.250361 2.136359 34 H 4.125039 4.779875 5.735082 0.975353 3.190022 35 H 2.837852 2.280415 6.220945 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827096 37 H 4.422245 8.722953 11.369966 6.590866 7.274483 38 H 6.770293 10.805741 12.693009 7.999787 8.783470 39 H 7.118045 9.749401 9.771606 5.811536 7.442779 40 H 4.918925 7.365176 7.976920 3.632640 5.589724 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861000 4.504017 2.591438 5.983623 6.128562 43 H 7.348247 2.553650 4.506439 5.760762 5.460248 44 H 4.157618 2.309340 6.128252 3.357542 2.073989 45 H 3.482601 3.832952 6.766294 2.730795 2.038835 46 H 4.209663 4.649942 5.476900 2.607620 5.160696 47 H 3.466773 4.391341 6.574082 3.932588 5.952672 48 H 4.608274 3.474729 4.879403 3.345546 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407459 6.399608 0.000000 9 N 9.147786 11.213766 7.629165 0.000000 10 C 1.320563 1.357126 5.695750 9.899233 0.000000 11 C 2.202454 1.319406 5.645940 11.307608 2.083457 12 C 2.425765 3.598468 3.370368 10.045701 3.464658 13 C 3.299295 4.400739 2.971882 10.016486 4.284942 14 C 4.597964 5.887667 2.477622 10.048622 5.715033 15 C 5.727988 6.915276 3.170476 10.356405 6.766445 16 C 4.681946 6.409824 1.303353 8.889253 5.953009 17 C 5.983627 8.011750 2.305145 7.757165 7.300070 18 C 5.197030 7.331409 1.377311 6.860092 6.498363 19 C 8.210846 10.337976 6.484091 1.162016 9.048409 20 C 5.583648 7.822409 2.460840 5.391210 6.796493 21 C 6.493437 8.751348 3.730159 4.830020 7.663087 22 C 7.220331 9.469313 4.874545 3.508035 8.277811 23 C 7.151568 9.348831 5.086615 2.591457 8.110741 24 C 6.331558 8.480431 4.247785 3.510869 7.290657 25 C 5.495830 7.678293 2.867034 4.833140 6.592619 26 C 4.047789 4.375076 4.429344 11.356322 4.673513 27 C 4.426985 4.466427 5.190009 11.531332 4.796110 28 C 5.519049 5.054721 6.539373 12.847355 5.656062 29 C 6.211253 5.533482 7.210301 13.932698 6.339030 30 C 5.947873 5.455635 6.688420 13.798168 6.246255 31 C 4.934768 4.898434 5.362025 12.575458 5.464408 32 H 2.099310 2.149225 6.308754 9.585655 1.081598 33 H 3.231160 2.146963 6.147784 12.257595 3.143788 34 H 3.198252 4.959868 1.940038 8.170490 4.321222 35 H 5.080254 6.138089 3.321387 10.944606 6.141168 36 H 6.850764 8.902061 3.348495 7.711344 8.151821 37 H 6.858222 9.078403 4.070711 5.633921 8.056127 38 H 8.050587 10.283065 5.833966 3.487421 9.077133 39 H 6.597328 8.623268 4.888293 3.493156 7.431790 40 H 5.087874 7.157598 2.517930 5.648651 6.159819 41 H 4.208762 4.508566 4.934876 10.726437 4.582077 42 H 7.160690 6.261811 8.283993 14.935704 7.167738 43 H 6.743645 6.137921 7.447230 14.707751 7.019575 44 H 3.253564 3.964673 4.090115 10.980791 4.115315 45 H 2.502581 4.182253 2.757486 9.223705 3.735550 46 H 5.619883 6.927990 2.987935 9.629820 6.637204 47 H 6.623553 7.908476 3.466880 10.530167 7.726162 48 H 6.082400 6.931893 4.177890 11.320034 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200630 4.781519 4.814409 3.912116 4.671193 18 C 6.653075 4.379661 4.269475 3.668593 4.344504 19 C 10.345594 8.967808 8.932334 8.917768 9.256019 20 C 7.362034 5.360786 5.283602 4.931353 5.474614 21 C 8.355197 6.404908 6.529014 6.143687 6.764603 22 C 9.231546 7.485478 7.596213 7.341408 7.878847 23 C 9.227482 7.676948 7.631445 7.540366 7.927108 24 C 8.336177 6.830770 6.599275 6.595194 6.865320 25 C 7.360827 5.630828 5.342894 5.233303 5.556204 26 C 3.298547 2.513518 1.523521 2.534446 2.996442 27 C 3.697020 3.578311 2.531584 3.620625 3.664307 28 C 4.367188 4.718797 3.806458 4.768363 4.659544 29 C 4.692718 5.077796 4.349494 5.121801 5.099161 30 C 4.379330 4.391188 3.847979 4.419979 4.640409 31 C 3.689186 3.108520 2.562031 3.122545 3.617477 32 H 3.127792 4.450581 5.212155 6.616901 7.616001 33 H 1.081251 2.861439 3.567829 4.866346 5.897131 34 H 4.331519 2.644312 1.922165 2.491939 3.088017 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121474 5.739902 5.873735 4.948482 5.670685 37 H 8.602649 6.557118 6.819669 6.309587 7.042945 38 H 10.072268 8.348264 8.559034 8.273619 8.858616 39 H 8.581171 7.288091 6.941287 7.071720 7.207636 40 H 6.804935 5.139601 4.623202 4.606745 4.782816 41 H 3.967115 3.815766 2.721548 3.861045 3.816140 42 H 5.525349 6.125503 5.433292 6.173159 6.064325 43 H 5.038019 5.072266 4.697019 5.094320 5.353675 44 H 2.734468 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042065 4.213962 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799761 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236133 6.556593 10.540035 7.376695 28 C 6.125651 8.527965 7.909055 11.876578 8.756629 29 C 6.573433 8.982762 8.551636 12.922255 9.550058 30 C 5.866976 8.208796 7.960307 12.737009 9.094014 31 C 4.524783 6.846640 6.606909 11.493846 7.764301 32 H 6.732516 7.888363 6.999166 8.828280 7.084308 33 H 5.726784 7.628268 7.211461 11.266663 8.067329 34 H 2.451105 4.200380 3.185383 7.108881 3.792865 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937838 37 H 4.826414 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407098 39 H 6.181801 5.880667 4.631872 2.674021 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889461 7.136066 6.280207 9.778166 6.913797 42 H 7.638219 10.049854 9.628576 13.940961 10.620975 43 H 6.510789 8.766359 8.659656 13.628462 9.868002 44 H 3.388295 5.143693 5.011398 9.887130 6.131574 45 H 2.546025 3.913075 3.528333 8.131802 4.476684 46 H 2.764295 4.797990 4.187316 8.566606 5.081690 47 H 2.690425 4.481705 4.391623 9.421610 5.574942 48 H 3.434131 5.704595 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038036 7.930076 6.717737 27 C 8.707714 9.617740 9.376166 8.155218 7.068203 28 C 10.090583 11.001328 10.736288 9.493959 8.430769 29 C 10.847239 11.857686 11.719390 10.532009 9.387531 30 C 10.325612 11.435605 11.459814 10.366942 9.134070 31 C 8.970759 10.104153 10.188848 9.147722 7.883566 32 H 7.856334 8.302382 8.032880 7.270449 6.765298 33 H 9.090385 10.050042 10.099620 9.188431 8.134039 34 H 5.120936 6.012336 5.856929 4.738848 3.549847 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929415 4.249299 5.271601 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407165 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262525 9.057892 8.684977 7.412183 6.426468 42 H 11.924939 12.924531 12.757692 11.549921 10.427127 43 H 11.052789 12.215028 12.322643 11.275982 10.010512 44 H 7.097325 8.255496 8.567669 7.788510 6.551809 45 H 5.418667 6.521375 6.821673 6.100881 4.908263 46 H 6.437714 7.422970 7.300828 6.143217 4.914332 47 H 6.771951 7.925526 8.078724 7.113215 5.803292 48 H 7.827887 8.929388 8.929054 7.816105 6.534945 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649022 5.638953 6.474497 7.246075 7.254660 33 H 3.121896 3.604838 4.014658 4.035528 3.598853 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295111 8.312033 9.598532 10.022268 9.203339 37 H 8.338197 9.149150 10.518434 11.160968 10.515002 38 H 10.059361 10.641787 12.027377 12.854181 12.386062 39 H 8.155182 8.195981 9.481326 10.612277 10.588821 40 H 5.897019 6.131507 7.471964 8.478069 8.316538 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487516 5.711461 6.131350 5.425714 46 H 3.320588 3.653296 4.737914 5.443991 5.226287 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188239 3.928233 4.239077 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506808 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951920 4.910504 0.000000 35 H 2.824020 7.117039 4.795806 3.492953 0.000000 36 H 7.843565 8.688678 8.556254 5.241773 5.201964 37 H 9.137461 8.315039 9.275380 5.649682 6.813018 38 H 11.038927 9.057730 10.895987 7.036232 8.940047 39 H 9.446169 7.324303 9.455442 5.024270 8.080826 40 H 7.124836 6.403618 7.536385 2.762111 5.623173 41 H 3.368415 5.283101 4.149049 3.165931 4.518271 42 H 3.389596 8.032538 4.802515 6.928984 6.056088 43 H 2.135099 8.047849 4.125998 6.554353 4.566536 44 H 2.794041 5.150832 2.702166 3.633597 2.572182 45 H 4.099031 4.582083 3.798089 2.546473 3.019073 46 H 4.247934 7.379906 6.214294 2.662280 3.061599 47 H 4.429266 8.570763 6.827306 3.900316 2.516913 48 H 3.068389 7.874454 5.718106 3.756725 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309174 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956861 2.475171 0.000000 41 H 8.213062 8.815007 10.103606 7.350928 5.444956 42 H 11.085363 12.244278 13.926212 11.589065 9.497635 43 H 9.711222 11.158549 13.134039 11.550465 9.235062 44 H 6.035323 7.109052 9.065059 8.302780 6.105001 45 H 4.819061 5.519129 7.341682 6.673135 4.592469 46 H 5.809596 6.874468 8.449168 6.369732 4.033444 47 H 5.372401 6.959702 8.856053 7.531668 5.145054 48 H 6.701141 8.108013 9.919668 8.081799 5.695756 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514083 0.000000 45 H 4.563385 7.190071 6.074725 1.773867 0.000000 46 H 3.492372 6.400434 6.061854 4.762900 4.395574 47 H 4.894386 6.878348 5.989844 4.918711 4.817703 48 H 3.550519 5.137172 4.551643 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211570726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000008 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000070 -0.000001053 -0.000000820 2 9 -0.000000015 -0.000000218 -0.000000156 3 9 0.000000916 0.000001390 0.000000588 4 8 0.000000186 0.000000365 0.000000212 5 7 -0.000000561 0.000000308 0.000000569 6 7 -0.000000757 0.000000345 0.000000780 7 7 -0.000000978 0.000000765 0.000001060 8 7 0.000000121 -0.000000418 -0.000000278 9 7 -0.000000219 -0.000000127 0.000000110 10 6 -0.000000925 0.000000668 0.000001116 11 6 -0.000000643 0.000000549 0.000000751 12 6 -0.000000477 -0.000000020 0.000000220 13 6 0.000000174 -0.000000013 0.000000020 14 6 0.000000274 -0.000000275 -0.000000355 15 6 0.000000791 -0.000000135 -0.000000601 16 6 -0.000000025 -0.000000487 -0.000000531 17 6 -0.000000163 -0.000001077 -0.000000706 18 6 -0.000000086 -0.000000665 -0.000000472 19 6 -0.000000347 -0.000000112 -0.000000130 20 6 -0.000000134 -0.000000536 -0.000000436 21 6 -0.000000406 -0.000000847 -0.000000398 22 6 -0.000000429 -0.000000709 -0.000000299 23 6 -0.000000144 -0.000000339 -0.000000170 24 6 0.000000065 -0.000000044 -0.000000027 25 6 0.000000117 -0.000000143 -0.000000135 26 6 0.000000272 0.000000363 0.000000104 27 6 0.000000541 0.000000757 0.000000291 28 6 0.000000773 0.000000954 0.000000356 29 6 0.000000600 0.000000836 0.000000312 30 6 0.000000370 0.000000419 0.000000108 31 6 0.000000192 0.000000171 0.000000045 32 1 -0.000001009 0.000000854 0.000001291 33 1 -0.000000619 0.000000428 0.000000771 34 1 0.000000171 0.000000214 -0.000000026 35 1 0.000000187 -0.000000459 -0.000000474 36 1 -0.000000389 -0.000001336 -0.000000868 37 1 -0.000000625 -0.000001126 -0.000000547 38 1 -0.000000667 -0.000000914 -0.000000371 39 1 0.000000236 0.000000278 0.000000065 40 1 0.000000320 0.000000048 -0.000000130 41 1 0.000000595 0.000000897 0.000000375 42 1 0.000000763 0.000001014 0.000000369 43 1 0.000000309 0.000000267 0.000000034 44 1 -0.000000528 -0.000000239 0.000000149 45 1 -0.000000551 -0.000000286 0.000000099 46 1 0.000000924 0.000000070 -0.000000477 47 1 0.000000930 -0.000000399 -0.000000856 48 1 0.000000938 0.000000018 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000020 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 60 DE= 0.00D+00 DEPred=-1.56D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00272 0.00307 0.00364 0.00771 Eigenvalues --- 0.00886 0.00987 0.01404 0.01526 0.01647 Eigenvalues --- 0.01805 0.01885 0.02041 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02194 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02255 0.02263 0.02272 0.02285 0.02399 Eigenvalues --- 0.02452 0.02494 0.02773 0.03158 0.04498 Eigenvalues --- 0.04727 0.04897 0.05174 0.05437 0.05565 Eigenvalues --- 0.05622 0.06004 0.06497 0.06893 0.07211 Eigenvalues --- 0.07621 0.08336 0.08883 0.09630 0.12692 Eigenvalues --- 0.14873 0.15484 0.15811 0.15927 0.15958 Eigenvalues --- 0.15985 0.16001 0.16005 0.16007 0.16010 Eigenvalues --- 0.16012 0.16114 0.16142 0.16785 0.18757 Eigenvalues --- 0.19266 0.19732 0.21218 0.21925 0.21978 Eigenvalues --- 0.22238 0.22922 0.22986 0.23483 0.23739 Eigenvalues --- 0.23896 0.24517 0.24663 0.24911 0.24966 Eigenvalues --- 0.25059 0.25137 0.25298 0.25845 0.26797 Eigenvalues --- 0.28118 0.29301 0.30258 0.30544 0.31360 Eigenvalues --- 0.33284 0.33526 0.34141 0.34451 0.34519 Eigenvalues --- 0.34637 0.34712 0.34804 0.35212 0.35343 Eigenvalues --- 0.35422 0.35463 0.35473 0.35504 0.35515 Eigenvalues --- 0.35781 0.35966 0.35985 0.36151 0.36655 Eigenvalues --- 0.39100 0.39600 0.41219 0.42072 0.42418 Eigenvalues --- 0.43249 0.44504 0.45546 0.45670 0.46607 Eigenvalues --- 0.46976 0.47067 0.47475 0.47533 0.47923 Eigenvalues --- 0.48162 0.48733 0.49795 0.50745 0.52093 Eigenvalues --- 0.52956 0.53889 0.54641 0.56160 0.59450 Eigenvalues --- 0.63300 0.65387 1.26561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.05590475D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30913757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.974937D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972968 6.685675 2 9 0 -2.018491 10.802725 2.800187 3 9 0 2.366579 9.395219 -0.054844 4 8 0 1.083377 8.432580 4.455567 5 7 0 1.115330 11.190451 5.099051 6 7 0 2.097016 10.918155 5.982099 7 7 0 2.730048 12.575647 4.579132 8 7 0 -0.484682 7.382121 6.489047 9 7 0 3.758511 4.215861 11.982158 10 6 0 3.039209 11.773542 5.629292 11 6 0 1.511146 12.175290 4.271200 12 6 0 -0.112706 10.433346 5.106643 13 6 0 -0.057032 9.194295 4.172751 14 6 0 -1.349038 8.335054 4.371638 15 6 0 -1.352172 7.108866 3.451826 16 6 0 -1.469124 7.889811 5.802130 17 6 0 -2.181893 7.279906 8.045556 18 6 0 -0.861540 7.036549 7.767931 19 6 0 2.977800 4.698286 11.269390 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111896 6.374189 10.061047 22 6 0 0.817385 5.800582 10.912230 23 6 0 2.015282 5.290111 10.393830 24 6 0 2.267857 5.364710 9.018327 25 6 0 1.329322 5.937635 8.175088 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173932 9.306748 1.963453 28 6 0 1.281483 9.742303 0.651787 29 6 0 0.308412 10.522352 0.047123 30 6 0 -0.810994 10.873870 0.793771 31 6 0 -0.916156 10.437337 2.103753 32 1 0 3.982964 11.823867 6.155266 33 1 0 0.886137 12.564627 3.479440 34 1 0 0.931539 8.013624 5.323169 35 1 0 -2.212459 8.963228 4.133946 36 1 0 -2.731945 7.071862 8.951965 37 1 0 -1.024011 6.787116 10.479760 38 1 0 0.627646 5.752018 11.979097 39 1 0 3.196194 4.971145 8.618308 40 1 0 1.519940 5.990333 7.109037 41 1 0 1.954615 8.701582 2.407153 42 1 0 0.428278 10.844592 -0.981049 43 1 0 -1.604695 11.481725 0.373489 44 1 0 -0.937382 11.088954 4.820664 45 1 0 -0.265811 10.108331 6.137468 46 1 0 -0.463407 6.500619 3.634180 47 1 0 -2.239516 6.496782 3.633179 48 1 0 -1.354680 7.415214 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430685 3.905886 5.599207 2.832128 0.000000 6 N 5.895802 5.203391 6.231908 3.088017 1.348193 7 N 7.617020 5.371826 5.632137 4.460022 2.190068 8 N 2.554162 5.259353 7.416519 2.774403 4.358383 9 N 9.345095 12.691301 13.177732 9.032532 10.149308 10 C 7.181371 5.875938 6.198246 4.045360 2.079052 11 C 6.595164 4.062776 5.212986 3.771585 1.346074 12 C 4.082154 3.014664 5.819408 2.420244 1.442685 13 C 4.030377 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714198 3.809621 5.599397 2.948155 5.045916 16 C 1.736538 4.218832 7.161216 2.936510 4.250642 17 C 1.714008 6.320669 9.527834 4.987852 5.903044 18 C 2.541483 6.340434 8.785208 4.086974 5.318443 19 C 8.186117 11.573872 12.274895 7.997623 9.148228 20 C 3.980877 7.626935 9.489134 4.766858 6.027180 21 C 4.697982 8.715913 10.844386 6.089915 7.023096 22 C 6.071661 9.943283 11.644661 6.977583 7.933001 23 C 6.761598 10.213895 11.231656 6.782811 7.978634 24 C 6.292321 9.306452 9.928603 5.624375 7.115356 25 C 4.977391 7.985394 8.986800 4.485541 6.090966 26 C 5.255758 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642537 3.658381 28 C 7.585748 4.077983 1.340607 4.027823 4.680054 29 C 7.827122 3.615584 2.348804 4.939848 5.159405 30 C 6.910544 2.342822 3.606040 4.791376 4.727197 31 C 5.590319 1.354131 4.064713 3.680789 3.696746 32 H 7.958651 6.951024 6.861231 4.774663 3.120917 33 H 6.794827 3.464469 4.972728 4.250358 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190021 35 H 2.837852 2.280415 6.220945 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827096 37 H 4.422244 8.722955 11.369968 6.590868 7.274487 38 H 6.770293 10.805743 12.693011 7.999788 8.783474 39 H 7.118045 9.749400 9.771604 5.811535 7.442777 40 H 4.918925 7.365175 7.976919 3.632638 5.589720 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861000 4.504017 2.591438 5.983623 6.128563 43 H 7.348246 2.553650 4.506439 5.760762 5.460249 44 H 4.157618 2.309340 6.128252 3.357542 2.073989 45 H 3.482601 3.832951 6.766294 2.730795 2.038835 46 H 4.209663 4.649941 5.476899 2.607621 5.160696 47 H 3.466773 4.391341 6.574082 3.932589 5.952672 48 H 4.608274 3.474728 4.879404 3.345547 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407459 6.399608 0.000000 9 N 9.147788 11.213766 7.629165 0.000000 10 C 1.320563 1.357126 5.695749 9.899234 0.000000 11 C 2.202454 1.319406 5.645940 11.307609 2.083457 12 C 2.425765 3.598468 3.370368 10.045703 3.464658 13 C 3.299296 4.400739 2.971882 10.016486 4.284943 14 C 4.597965 5.887667 2.477622 10.048622 5.715033 15 C 5.727990 6.915276 3.170477 10.356405 6.766446 16 C 4.681946 6.409823 1.303353 8.889253 5.953009 17 C 5.983626 8.011750 2.305145 7.757165 7.300069 18 C 5.197029 7.331408 1.377311 6.860092 6.498362 19 C 8.210847 10.337976 6.484091 1.162016 9.048410 20 C 5.583648 7.822408 2.460840 5.391210 6.796492 21 C 6.493439 8.751350 3.730159 4.830020 7.663089 22 C 7.220333 9.469315 4.874546 3.508034 8.277813 23 C 7.151569 9.348831 5.086615 2.591456 8.110741 24 C 6.331557 8.480429 4.247784 3.510869 7.290655 25 C 5.495829 7.678290 2.867034 4.833140 6.592617 26 C 4.047792 4.375077 4.429344 11.356323 4.673516 27 C 4.426989 4.466428 5.190009 11.531332 4.796114 28 C 5.519053 5.054722 6.539373 12.847355 5.656067 29 C 6.211256 5.533484 7.210301 13.932698 6.339033 30 C 5.947876 5.455637 6.688420 13.798169 6.246258 31 C 4.934770 4.898436 5.362025 12.575458 5.464410 32 H 2.099310 2.149225 6.308754 9.585656 1.081598 33 H 3.231160 2.146963 6.147784 12.257595 3.143788 34 H 3.198253 4.959867 1.940038 8.170490 4.321223 35 H 5.080254 6.138089 3.321387 10.944605 6.141168 36 H 6.850762 8.902061 3.348495 7.711344 8.151820 37 H 6.858225 9.078407 4.070712 5.633921 8.056130 38 H 8.050590 10.283068 5.833966 3.487421 9.077136 39 H 6.597327 8.623264 4.888292 3.493156 7.431787 40 H 5.087871 7.157593 2.517929 5.648651 6.159815 41 H 4.208766 4.508566 4.934876 10.726437 4.582080 42 H 7.160693 6.261813 8.283993 14.935704 7.167742 43 H 6.743647 6.137923 7.447230 14.707751 7.019578 44 H 3.253563 3.964674 4.090116 10.980793 4.115315 45 H 2.502580 4.182253 2.757486 9.223706 3.735550 46 H 5.619885 6.927990 2.987936 9.629820 6.637206 47 H 6.623555 7.908476 3.466879 10.530165 7.726163 48 H 6.082403 6.931894 4.177891 11.320034 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200630 4.781519 4.814409 3.912116 4.671193 18 C 6.653075 4.379661 4.269475 3.668593 4.344504 19 C 10.345595 8.967809 8.932334 8.917768 9.256018 20 C 7.362035 5.360787 5.283602 4.931353 5.474614 21 C 8.355200 6.404911 6.529015 6.143687 6.764603 22 C 9.231548 7.485480 7.596214 7.341409 7.878847 23 C 9.227482 7.676949 7.631445 7.540366 7.927108 24 C 8.336175 6.830770 6.599275 6.595194 6.865321 25 C 7.360824 5.630828 5.342894 5.233303 5.556204 26 C 3.298547 2.513518 1.523521 2.534446 2.996442 27 C 3.697019 3.578311 2.531584 3.620625 3.664307 28 C 4.367187 4.718798 3.806458 4.768363 4.659544 29 C 4.692718 5.077796 4.349494 5.121801 5.099160 30 C 4.379331 4.391188 3.847979 4.419979 4.640408 31 C 3.689187 3.108520 2.562031 3.122545 3.617476 32 H 3.127793 4.450581 5.212157 6.616902 7.616003 33 H 1.081251 2.861439 3.567827 4.866345 5.897129 34 H 4.331517 2.644312 1.922165 2.491939 3.088018 35 H 4.919493 2.741596 2.168124 1.093890 2.155003 36 H 8.121474 5.739903 5.873735 4.948482 5.670685 37 H 8.602654 6.557122 6.819671 6.309588 7.042945 38 H 10.072272 8.348268 8.559035 8.273619 8.858616 39 H 8.581167 7.288090 6.941285 7.071719 7.207636 40 H 6.804931 5.139599 4.623200 4.606745 4.782817 41 H 3.967113 3.815766 2.721548 3.861044 3.816140 42 H 5.525349 6.125503 5.433292 6.173159 6.064325 43 H 5.038020 5.072266 4.697019 5.094320 5.353674 44 H 2.734469 1.091648 2.187360 2.820470 4.229288 45 H 3.303461 1.091639 2.176962 2.726912 4.170090 46 H 6.042064 4.213963 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799761 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236133 6.556593 10.540035 7.376695 28 C 6.125651 8.527965 7.909055 11.876578 8.756629 29 C 6.573433 8.982762 8.551636 12.922255 9.550058 30 C 5.866976 8.208796 7.960307 12.737009 9.094014 31 C 4.524783 6.846640 6.606909 11.493846 7.764301 32 H 6.732516 7.888361 6.999165 8.828280 7.084307 33 H 5.726784 7.628270 7.211461 11.266663 8.067330 34 H 2.451105 4.200380 3.185383 7.108882 3.792866 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213956 6.603447 2.937838 37 H 4.826415 2.740234 2.728118 4.582709 2.161615 38 H 6.864511 5.069586 4.647754 2.671565 3.407098 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889461 7.136066 6.280207 9.778166 6.913797 42 H 7.638219 10.049854 9.628576 13.940961 10.620975 43 H 6.510789 8.766359 8.659656 13.628462 9.868002 44 H 3.388295 5.143693 5.011399 9.887131 6.131575 45 H 2.546025 3.913075 3.528334 8.131803 4.476685 46 H 2.764295 4.797991 4.187317 8.566606 5.081690 47 H 2.690424 4.481704 4.391622 9.421609 5.574942 48 H 3.434131 5.704595 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037584 9.080591 9.038036 7.930076 6.717737 27 C 8.707715 9.617741 9.376166 8.155218 7.068202 28 C 10.090584 11.001329 10.736288 9.493958 8.430768 29 C 10.847240 11.857687 11.719390 10.532008 9.387530 30 C 10.325613 11.435606 11.459814 10.366942 9.134069 31 C 8.970760 10.104154 10.188848 9.147721 7.883565 32 H 7.856335 8.302383 8.032880 7.270448 6.765295 33 H 9.090388 10.050045 10.099621 9.188428 8.134036 34 H 5.120937 6.012336 5.856929 4.738848 3.549846 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929415 4.249299 5.271601 5.283635 4.287645 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262525 9.057893 8.684977 7.412182 6.426467 42 H 11.924940 12.924532 12.757692 11.549921 10.427126 43 H 11.052790 12.215029 12.322644 11.275981 10.010512 44 H 7.097328 8.255499 8.567671 7.788510 6.551809 45 H 5.418670 6.521378 6.821674 6.100881 4.908263 46 H 6.437714 7.422970 7.300828 6.143218 4.914333 47 H 6.771949 7.925524 8.078723 7.113215 5.803292 48 H 7.827887 8.929388 8.929054 7.816105 6.534946 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649025 5.638958 6.474503 7.246080 7.254664 33 H 3.121893 3.604834 4.014653 4.035524 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295111 8.312033 9.598532 10.022268 9.203339 37 H 8.338199 9.149152 10.518435 11.160970 10.515004 38 H 10.059363 10.641788 12.027378 12.854182 12.386064 39 H 8.155181 8.195980 9.481325 10.612276 10.588819 40 H 5.897017 6.131506 7.471962 8.478067 8.316536 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320587 3.653295 4.737913 5.443990 5.226286 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188240 3.928234 4.239076 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951922 4.910502 0.000000 35 H 2.824019 7.117039 4.795806 3.492953 0.000000 36 H 7.843565 8.688675 8.556255 5.241773 5.201964 37 H 9.137463 8.315041 9.275385 5.649683 6.813018 38 H 11.038929 9.057732 10.895991 7.036234 8.940047 39 H 9.446168 7.324301 9.455437 5.024269 8.080826 40 H 7.124835 6.403615 7.536380 2.762109 5.623172 41 H 3.368415 5.283106 4.149044 3.165931 4.518271 42 H 3.389596 8.032544 4.802512 6.928984 6.056088 43 H 2.135099 8.047853 4.125997 6.554353 4.566535 44 H 2.794041 5.150831 2.702168 3.633597 2.572181 45 H 4.099031 4.582082 3.798090 2.546473 3.019072 46 H 4.247933 7.379908 6.214290 2.662281 3.061599 47 H 4.429266 8.570765 6.827304 3.900316 2.516913 48 H 3.068389 7.874457 5.718103 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309172 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758636 4.297478 4.956860 2.475171 0.000000 41 H 8.213062 8.815008 10.103607 7.350927 5.444954 42 H 11.085363 12.244280 13.926214 11.589063 9.497634 43 H 9.711222 11.158551 13.134041 11.550464 9.235060 44 H 6.035323 7.109056 9.065062 8.302779 6.104999 45 H 4.819061 5.519133 7.341686 6.673134 4.592467 46 H 5.809597 6.874468 8.449167 6.369732 4.033446 47 H 5.372401 6.959700 8.856051 7.531668 5.145055 48 H 6.701141 8.108013 9.919668 8.081800 5.695758 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514083 0.000000 45 H 4.563385 7.190071 6.074725 1.773867 0.000000 46 H 3.492372 6.400433 6.061853 4.762900 4.395574 47 H 4.894386 6.878348 5.989844 4.918711 4.817703 48 H 3.550520 5.137172 4.551642 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211182403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000003 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 712. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 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 -0.000000072 -0.000001059 -0.000000799 2 9 -0.000000006 -0.000000223 -0.000000167 3 9 0.000000939 0.000001382 0.000000573 4 8 0.000000269 0.000000361 0.000000127 5 7 -0.000000716 0.000000321 0.000000516 6 7 -0.000000653 0.000000323 0.000000833 7 7 -0.000000950 0.000000733 0.000001132 8 7 0.000000125 -0.000000390 -0.000000349 9 7 -0.000000251 -0.000000093 0.000000069 10 6 -0.000000883 0.000000722 0.000001019 11 6 -0.000000598 0.000000546 0.000000809 12 6 -0.000000478 -0.000000118 0.000000163 13 6 0.000000115 0.000000087 0.000000036 14 6 0.000000269 -0.000000299 -0.000000363 15 6 0.000000796 -0.000000130 -0.000000569 16 6 -0.000000015 -0.000000473 -0.000000547 17 6 -0.000000206 -0.000001056 -0.000000762 18 6 -0.000000110 -0.000000708 -0.000000345 19 6 -0.000000116 -0.000000270 0.000000098 20 6 -0.000000127 -0.000000541 -0.000000438 21 6 -0.000000455 -0.000000792 -0.000000483 22 6 -0.000000514 -0.000000680 -0.000000249 23 6 -0.000000213 -0.000000296 -0.000000210 24 6 0.000000068 -0.000000018 -0.000000185 25 6 0.000000077 -0.000000149 -0.000000151 26 6 0.000000293 0.000000335 0.000000115 27 6 0.000000559 0.000000750 0.000000289 28 6 0.000000711 0.000000988 0.000000380 29 6 0.000000635 0.000000817 0.000000298 30 6 0.000000383 0.000000415 0.000000108 31 6 0.000000140 0.000000221 0.000000047 32 1 -0.000001026 0.000000842 0.000001277 33 1 -0.000000646 0.000000442 0.000000762 34 1 0.000000154 0.000000174 0.000000058 35 1 0.000000171 -0.000000465 -0.000000479 36 1 -0.000000364 -0.000001341 -0.000000877 37 1 -0.000000614 -0.000001128 -0.000000541 38 1 -0.000000658 -0.000000924 -0.000000324 39 1 0.000000278 0.000000263 0.000000076 40 1 0.000000320 0.000000057 -0.000000133 41 1 0.000000601 0.000000891 0.000000376 42 1 0.000000761 0.000001012 0.000000378 43 1 0.000000306 0.000000268 0.000000041 44 1 -0.000000552 -0.000000227 0.000000131 45 1 -0.000000550 -0.000000269 0.000000133 46 1 0.000000930 0.000000067 -0.000000479 47 1 0.000000927 -0.000000396 -0.000000860 48 1 0.000000944 0.000000027 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000024 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 61 Trust test= 0.00D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00230 0.00269 0.00309 0.00359 0.00770 Eigenvalues --- 0.00915 0.00993 0.01393 0.01524 0.01650 Eigenvalues --- 0.01805 0.01889 0.02042 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02193 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02254 0.02263 0.02272 0.02283 0.02394 Eigenvalues --- 0.02453 0.02494 0.02778 0.03157 0.04479 Eigenvalues --- 0.04716 0.04908 0.05190 0.05440 0.05568 Eigenvalues --- 0.05622 0.06012 0.06500 0.06899 0.07209 Eigenvalues --- 0.07637 0.08337 0.08880 0.09631 0.12685 Eigenvalues --- 0.14886 0.15515 0.15801 0.15926 0.15960 Eigenvalues --- 0.15984 0.16001 0.16005 0.16007 0.16012 Eigenvalues --- 0.16012 0.16113 0.16136 0.16785 0.18814 Eigenvalues --- 0.19245 0.19754 0.21217 0.21899 0.21968 Eigenvalues --- 0.22264 0.22947 0.22992 0.23467 0.23741 Eigenvalues --- 0.23889 0.24562 0.24711 0.24920 0.24961 Eigenvalues --- 0.25062 0.25151 0.25308 0.25851 0.26810 Eigenvalues --- 0.28041 0.29302 0.30281 0.30528 0.31341 Eigenvalues --- 0.33287 0.33445 0.34196 0.34456 0.34520 Eigenvalues --- 0.34645 0.34713 0.34804 0.35215 0.35343 Eigenvalues --- 0.35423 0.35461 0.35473 0.35503 0.35514 Eigenvalues --- 0.35794 0.35966 0.35982 0.36138 0.36652 Eigenvalues --- 0.39045 0.39619 0.41280 0.42073 0.42358 Eigenvalues --- 0.43254 0.44553 0.45510 0.45558 0.46619 Eigenvalues --- 0.46982 0.47061 0.47532 0.47594 0.47913 Eigenvalues --- 0.48171 0.48767 0.49736 0.50835 0.52202 Eigenvalues --- 0.53055 0.53876 0.54741 0.56181 0.59436 Eigenvalues --- 0.63181 0.65316 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.31337693D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29968203D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.743626D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972966 6.685673 2 9 0 -2.018489 10.802727 2.800191 3 9 0 2.366579 9.395223 -0.054844 4 8 0 1.083378 8.432576 4.455565 5 7 0 1.115331 11.190449 5.099050 6 7 0 2.097023 10.918151 5.982090 7 7 0 2.730043 12.575651 4.579127 8 7 0 -0.484683 7.382118 6.489046 9 7 0 3.758510 4.215866 11.982162 10 6 0 3.039212 11.773541 5.629281 11 6 0 1.511139 12.175293 4.271202 12 6 0 -0.112704 10.433342 5.106646 13 6 0 -0.057031 9.194292 4.172751 14 6 0 -1.349037 8.335051 4.371637 15 6 0 -1.352171 7.108864 3.451824 16 6 0 -1.469125 7.889808 5.802129 17 6 0 -2.181895 7.279904 8.045554 18 6 0 -0.861541 7.036547 7.767930 19 6 0 2.977799 4.698289 11.269394 20 6 0 0.125555 6.445498 8.681324 21 6 0 -0.111897 6.374191 10.061048 22 6 0 0.817384 5.800586 10.912232 23 6 0 2.015280 5.290113 10.393832 24 6 0 2.267855 5.364708 9.018329 25 6 0 1.329319 5.937631 8.175089 26 6 0 0.056488 9.651384 2.723856 27 6 0 1.173933 9.306749 1.963453 28 6 0 1.281483 9.742307 0.651788 29 6 0 0.308412 10.522358 0.047125 30 6 0 -0.810993 10.873875 0.793775 31 6 0 -0.916154 10.437339 2.103756 32 1 0 3.982971 11.823865 6.155248 33 1 0 0.886124 12.564633 3.479448 34 1 0 0.931540 8.013620 5.323167 35 1 0 -2.212458 8.963225 4.133945 36 1 0 -2.731947 7.071861 8.951963 37 1 0 -1.024011 6.787121 10.479760 38 1 0 0.627646 5.752026 11.979099 39 1 0 3.196191 4.971140 8.618310 40 1 0 1.519937 5.990326 7.109038 41 1 0 1.954615 8.701582 2.407152 42 1 0 0.428279 10.844600 -0.981046 43 1 0 -1.604693 11.481731 0.373494 44 1 0 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6.320666 9.527835 4.987853 5.903046 18 C 2.541483 6.340432 8.785209 4.086975 5.318444 19 C 8.186118 11.573870 12.274899 7.997624 9.148227 20 C 3.980877 7.626933 9.489136 4.766859 6.027181 21 C 4.697982 8.715909 10.844388 6.089915 7.023094 22 C 6.071661 9.943279 11.644663 6.977583 7.932999 23 C 6.761598 10.213893 11.231659 6.782812 7.978634 24 C 6.292321 9.306451 9.928608 5.624376 7.115358 25 C 4.977391 7.985394 8.986804 4.485543 6.090969 26 C 5.255757 2.374225 3.622611 2.353468 3.021824 27 C 6.417352 3.623484 2.346008 2.642537 3.658379 28 C 7.585747 4.077983 1.340607 4.027824 4.680050 29 C 7.827121 3.615584 2.348804 4.939848 5.159400 30 C 6.910542 2.342822 3.606040 4.791377 4.727192 31 C 5.590318 1.354131 4.064713 3.680789 3.696742 32 H 7.958658 6.951018 6.861215 4.774662 3.120917 33 H 6.794822 3.464460 4.972738 4.250366 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190024 35 H 2.837852 2.280415 6.220944 3.353738 4.118997 36 H 2.449670 7.229986 10.607335 6.051929 6.827097 37 H 4.422244 8.722950 11.369968 6.590867 7.274484 38 H 6.770292 10.805738 12.693012 7.999788 8.783470 39 H 7.118045 9.749400 9.771610 5.811537 7.442780 40 H 4.918925 7.365176 7.976924 3.632641 5.589726 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.860999 4.504017 2.591438 5.983623 6.128558 43 H 7.348245 2.553650 4.506439 5.760762 5.460244 44 H 4.157611 2.309342 6.128256 3.357542 2.073989 45 H 3.482603 3.832955 6.766292 2.730792 2.038835 46 H 4.209664 4.649943 5.476900 2.607619 5.160696 47 H 3.466774 4.391343 6.574082 3.932588 5.952672 48 H 4.608275 3.474732 4.879403 3.345545 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407464 6.399612 0.000000 9 N 9.147788 11.213772 7.629165 0.000000 10 C 1.320563 1.357126 5.695755 9.899239 0.000000 11 C 2.202454 1.319406 5.645942 11.307611 2.083457 12 C 2.425765 3.598468 3.370366 10.045697 3.464658 13 C 3.299294 4.400739 2.971882 10.016485 4.284942 14 C 4.597966 5.887668 2.477622 10.048623 5.715034 15 C 5.727989 6.915276 3.170477 10.356407 6.766445 16 C 4.681950 6.409826 1.303353 8.889253 5.953013 17 C 5.983633 8.011753 2.305145 7.757165 7.300076 18 C 5.197035 7.331413 1.377311 6.860092 6.498369 19 C 8.210848 10.337982 6.484091 1.162016 9.048415 20 C 5.583653 7.822414 2.460840 5.391210 6.796500 21 C 6.493442 8.751353 3.730159 4.830020 7.663094 22 C 7.220335 9.469318 4.874545 3.508035 8.277818 23 C 7.151571 9.348837 5.086615 2.591457 8.110747 24 C 6.331560 8.480438 4.247785 3.510869 7.290663 25 C 5.495834 7.678299 2.867034 4.833140 6.592625 26 C 4.047786 4.375073 4.429344 11.356323 4.673509 27 C 4.426981 4.466425 5.190010 11.531334 4.796106 28 C 5.519043 5.054716 6.539374 12.847357 5.656055 29 C 6.211246 5.533474 7.210302 13.932700 6.339021 30 C 5.947868 5.455627 6.688420 13.798169 6.246247 31 C 4.934764 4.898428 5.362025 12.575457 5.464402 32 H 2.099309 2.149225 6.308761 9.585664 1.081598 33 H 3.231160 2.146963 6.147785 12.257596 3.143788 34 H 3.198254 4.959873 1.940039 8.170490 4.321226 35 H 5.080255 6.138087 3.321387 10.944605 6.141168 36 H 6.850769 8.902063 3.348495 7.711344 8.151827 37 H 6.858228 9.078407 4.070711 5.633921 8.056135 38 H 8.050592 10.283069 5.833966 3.487421 9.077140 39 H 6.597330 8.623275 4.888293 3.493157 7.431795 40 H 5.087877 7.157604 2.517930 5.648651 6.159825 41 H 4.208758 4.508567 4.934878 10.726440 4.582074 42 H 7.160683 6.261803 8.283994 14.935706 7.167728 43 H 6.743640 6.137911 7.447230 14.707751 7.019566 44 H 3.253564 3.964673 4.090111 10.980784 4.115315 45 H 2.502581 4.182253 2.757483 9.223696 3.735550 46 H 5.619883 6.927992 2.987936 9.629823 6.637204 47 H 6.623555 7.908476 3.466880 10.530169 7.726163 48 H 6.082399 6.931892 4.177891 11.320036 6.979325 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965323 2.520032 1.502987 2.479412 17 C 7.200630 4.781517 4.814409 3.912116 4.671194 18 C 6.653077 4.379658 4.269474 3.668593 4.344505 19 C 10.345597 8.967803 8.932333 8.917769 9.256020 20 C 7.362036 5.360783 5.283601 4.931353 5.474615 21 C 8.355199 6.404905 6.529013 6.143687 6.764604 22 C 9.231547 7.485474 7.596212 7.341408 7.878848 23 C 9.227485 7.676944 7.631444 7.540366 7.927109 24 C 8.336180 6.830767 6.599275 6.595194 6.865322 25 C 7.360830 5.630825 5.342894 5.233304 5.556205 26 C 3.298546 2.513518 1.523521 2.534446 2.996442 27 C 3.697020 3.578311 2.531584 3.620625 3.664307 28 C 4.367187 4.718798 3.806458 4.768363 4.659545 29 C 4.692714 5.077796 4.349494 5.121801 5.099162 30 C 4.379324 4.391189 3.847979 4.419979 4.640410 31 C 3.689181 3.108520 2.562031 3.122545 3.617478 32 H 3.127792 4.450581 5.212155 6.616902 7.616001 33 H 1.081251 2.861439 3.567830 4.866345 5.897131 34 H 4.331523 2.644311 1.922164 2.491939 3.088016 35 H 4.919491 2.741597 2.168124 1.093890 2.155003 36 H 8.121473 5.739900 5.873735 4.948482 5.670687 37 H 8.602649 6.557115 6.819668 6.309587 7.042946 38 H 10.072269 8.348260 8.559033 8.273619 8.858618 39 H 8.581175 7.288087 6.941286 7.071720 7.207638 40 H 6.804940 5.139599 4.623202 4.606746 4.782818 41 H 3.967118 3.815766 2.721548 3.861044 3.816140 42 H 5.525344 6.125503 5.433292 6.173159 6.064326 43 H 5.038012 5.072266 4.697020 5.094321 5.353676 44 H 2.734469 1.091648 2.187360 2.820469 4.229287 45 H 3.303460 1.091639 2.176962 2.726914 4.170090 46 H 6.042066 4.213962 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799761 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156107 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871233 7.236134 6.556594 10.540037 7.376697 28 C 6.125652 8.527966 7.909056 11.876580 8.756631 29 C 6.573433 8.982761 8.551637 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737009 9.094014 31 C 4.524782 6.846639 6.606908 11.493846 7.764301 32 H 6.732521 7.888371 6.999175 8.828289 7.084317 33 H 5.726783 7.628265 7.211460 11.266665 8.067330 34 H 2.451106 4.200381 3.185384 7.108882 3.792867 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603448 2.937838 37 H 4.826414 2.740234 2.728118 4.582709 2.161615 38 H 6.864511 5.069586 4.647754 2.671566 3.407098 39 H 6.181801 5.880667 4.631872 2.674021 3.406832 40 H 3.774987 4.030339 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778169 6.913799 42 H 7.638219 10.049854 9.628576 13.940963 10.620976 43 H 6.510789 8.766357 8.659655 13.628461 9.868001 44 H 3.388290 5.143685 5.011391 9.887122 6.131567 45 H 2.546026 3.913074 3.528330 8.131793 4.476678 46 H 2.764295 4.797992 4.187318 8.566609 5.081692 47 H 2.690425 4.481706 4.391623 9.421612 5.574943 48 H 3.434131 5.704596 5.400961 10.235583 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038036 7.930077 6.717738 27 C 8.707715 9.617741 9.376168 8.155221 7.068205 28 C 10.090584 11.001330 10.736290 9.493961 8.430772 29 C 10.847239 11.857686 11.719391 10.532011 9.387533 30 C 10.325611 11.435605 11.459814 10.366943 9.134071 31 C 8.970758 10.104152 10.188848 9.147722 7.883566 32 H 7.856344 8.302392 8.032890 7.270458 6.765306 33 H 9.090384 10.050042 10.099622 9.188433 8.134041 34 H 5.120937 6.012337 5.856930 4.738849 3.549847 35 H 6.800441 8.070155 8.399507 7.541865 6.166786 36 H 2.929415 4.249299 5.271601 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394928 2.143868 1.084241 41 H 8.262527 9.057895 8.684979 7.412186 6.426470 42 H 11.924939 12.924532 12.757694 11.549924 10.427129 43 H 11.052787 12.215026 12.322643 11.275982 10.010513 44 H 7.097317 8.255488 8.567662 7.788504 6.551803 45 H 5.418661 6.521368 6.821665 6.100874 4.908257 46 H 6.437716 7.422973 7.300830 6.143219 4.914335 47 H 6.771952 7.925527 8.078726 7.113216 5.803293 48 H 7.827888 8.929390 8.929056 7.816106 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649017 5.638946 6.474488 7.246065 7.254651 33 H 3.121896 3.604842 4.014660 4.035527 3.598848 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993997 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338197 9.149151 10.518434 11.160968 10.515001 38 H 10.059361 10.641788 12.027378 12.854181 12.386061 39 H 8.155183 8.195984 9.481330 10.612280 10.588822 40 H 5.897020 6.131510 7.471967 8.478072 8.316539 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729653 3.974618 4.910846 4.965861 4.034617 45 H 3.459109 4.487515 5.711461 6.131350 5.425716 46 H 3.320588 3.653296 4.737915 5.443992 5.226289 47 H 4.006247 4.726047 5.640881 5.962966 5.409421 48 H 2.663621 3.188239 3.928234 4.239078 3.853200 31 32 33 34 35 31 C 0.000000 32 H 6.506802 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433170 4.951924 4.910508 0.000000 35 H 2.824018 7.117040 4.795802 3.492953 0.000000 36 H 7.843564 8.688686 8.556250 5.241775 5.201964 37 H 9.137459 8.315050 9.275378 5.649683 6.813017 38 H 11.038926 9.057741 10.895985 7.036234 8.940046 39 H 9.446170 7.324311 9.455445 5.024270 8.080826 40 H 7.124837 6.403625 7.536388 2.762112 5.623173 41 H 3.368415 5.283096 4.149055 3.165931 4.518270 42 H 3.389596 8.032527 4.802514 6.928984 6.056087 43 H 2.135099 8.047840 4.125991 6.554353 4.566535 44 H 2.794044 5.150832 2.702166 3.633596 2.572180 45 H 4.099032 4.582083 3.798089 2.546469 3.019077 46 H 4.247935 7.379906 6.214295 2.662279 3.061599 47 H 4.429267 8.570764 6.827305 3.900316 2.516913 48 H 3.068391 7.874452 5.718106 3.756724 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309173 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298187 4.957104 4.301408 0.000000 40 H 4.758635 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815008 10.103608 7.350932 5.444959 42 H 11.085362 12.244278 13.926213 11.589068 9.497638 43 H 9.711220 11.158547 13.134037 11.550467 9.235063 44 H 6.035315 7.109044 9.065050 8.302774 6.104997 45 H 4.819060 5.519125 7.341676 6.673127 4.592463 46 H 5.809598 6.874470 8.449170 6.369734 4.033446 47 H 5.372403 6.959703 8.856055 7.531669 5.145055 48 H 6.701142 8.108014 9.919669 8.081801 5.695758 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459624 5.965288 4.514086 0.000000 45 H 4.563383 7.190072 6.074727 1.773867 0.000000 46 H 3.492372 6.400436 6.061856 4.762899 4.395573 47 H 4.894385 6.878350 5.989846 4.918710 4.817704 48 H 3.550518 5.137174 4.551645 4.417715 4.731352 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311367 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211785128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000004 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3045 2472. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000171 -0.000001058 -0.000000771 2 9 -0.000000043 -0.000000211 -0.000000141 3 9 0.000000970 0.000001370 0.000000547 4 8 0.000000235 0.000000332 0.000000148 5 7 -0.000000607 0.000000228 0.000000633 6 7 -0.000000821 0.000000524 0.000000610 7 7 -0.000000756 0.000000818 0.000001134 8 7 0.000000039 -0.000000332 -0.000000381 9 7 -0.000000274 -0.000000090 0.000000056 10 6 -0.000000856 0.000000609 0.000001177 11 6 -0.000000853 0.000000349 0.000000835 12 6 -0.000000368 -0.000000046 0.000000209 13 6 0.000000039 0.000000158 -0.000000020 14 6 0.000000288 -0.000000270 -0.000000421 15 6 0.000000810 -0.000000140 -0.000000587 16 6 0.000000238 -0.000000599 -0.000000372 17 6 -0.000000258 -0.000001046 -0.000000678 18 6 -0.000000089 -0.000000630 -0.000000658 19 6 -0.000000349 -0.000000117 -0.000000136 20 6 -0.000000141 -0.000000561 -0.000000282 21 6 -0.000000362 -0.000000868 -0.000000360 22 6 -0.000000364 -0.000000743 -0.000000391 23 6 -0.000000195 -0.000000327 -0.000000055 24 6 0.000000096 -0.000000059 0.000000083 25 6 0.000000106 -0.000000131 -0.000000225 26 6 0.000000268 0.000000338 0.000000103 27 6 0.000000497 0.000000770 0.000000327 28 6 0.000000671 0.000000994 0.000000424 29 6 0.000000623 0.000000819 0.000000296 30 6 0.000000372 0.000000402 0.000000136 31 6 0.000000290 0.000000150 0.000000036 32 1 -0.000001000 0.000000879 0.000001291 33 1 -0.000000654 0.000000473 0.000000697 34 1 0.000000169 0.000000175 0.000000068 35 1 0.000000161 -0.000000461 -0.000000474 36 1 -0.000000368 -0.000001340 -0.000000887 37 1 -0.000000605 -0.000001143 -0.000000572 38 1 -0.000000660 -0.000000925 -0.000000415 39 1 0.000000252 0.000000282 0.000000055 40 1 0.000000315 0.000000064 -0.000000137 41 1 0.000000612 0.000000898 0.000000368 42 1 0.000000759 0.000001012 0.000000372 43 1 0.000000304 0.000000269 0.000000034 44 1 -0.000000520 -0.000000232 0.000000104 45 1 -0.000000569 -0.000000270 0.000000079 46 1 0.000000909 0.000000072 -0.000000483 47 1 0.000000915 -0.000000408 -0.000000858 48 1 0.000000942 0.000000019 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000034 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 62 Trust test= 0.00D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00229 0.00278 0.00309 0.00360 0.00770 Eigenvalues --- 0.00879 0.00988 0.01389 0.01530 0.01647 Eigenvalues --- 0.01805 0.01886 0.02040 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02185 0.02194 Eigenvalues --- 0.02208 0.02213 0.02220 0.02236 0.02244 Eigenvalues --- 0.02255 0.02263 0.02272 0.02283 0.02407 Eigenvalues --- 0.02442 0.02492 0.02775 0.03149 0.04462 Eigenvalues --- 0.04715 0.04876 0.05183 0.05443 0.05570 Eigenvalues --- 0.05622 0.06031 0.06503 0.06891 0.07271 Eigenvalues --- 0.07660 0.08338 0.08887 0.09626 0.12683 Eigenvalues --- 0.14969 0.15512 0.15778 0.15925 0.15960 Eigenvalues --- 0.15984 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16013 0.16115 0.16135 0.16789 0.18857 Eigenvalues --- 0.19244 0.19794 0.21226 0.21891 0.21991 Eigenvalues --- 0.22257 0.22965 0.23020 0.23456 0.23739 Eigenvalues --- 0.23882 0.24450 0.24727 0.24925 0.24964 Eigenvalues --- 0.25067 0.25136 0.25315 0.25849 0.26735 Eigenvalues --- 0.28056 0.29316 0.30296 0.30546 0.31407 Eigenvalues --- 0.33300 0.33437 0.34170 0.34460 0.34520 Eigenvalues --- 0.34622 0.34715 0.34803 0.35230 0.35343 Eigenvalues --- 0.35423 0.35465 0.35473 0.35503 0.35513 Eigenvalues --- 0.35791 0.35979 0.35987 0.36144 0.36670 Eigenvalues --- 0.39083 0.39601 0.41170 0.42032 0.42432 Eigenvalues --- 0.43222 0.44479 0.45501 0.45576 0.46631 Eigenvalues --- 0.46967 0.47087 0.47545 0.47583 0.47939 Eigenvalues --- 0.48171 0.48818 0.49739 0.50981 0.51946 Eigenvalues --- 0.52937 0.53870 0.54716 0.56272 0.59492 Eigenvalues --- 0.63306 0.65396 1.26529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.36794692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28771933D-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 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 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0.00834 D84 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D85 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D87 -3.11563 -0.00000 0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 -0.00000 0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D92 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D96 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12461 -0.00000 0.00000 -0.00000 -0.00000 -3.12461 D102 0.01295 -0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000017 0.000004 NO Predicted change in Energy=-5.215499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961775 7.972965 6.685675 2 9 0 -2.018491 10.802729 2.800187 3 9 0 2.366572 9.395210 -0.054847 4 8 0 1.083375 8.432581 4.455566 5 7 0 1.115335 11.190448 5.099052 6 7 0 2.097013 10.918153 5.982108 7 7 0 2.730064 12.575632 4.579134 8 7 0 -0.484683 7.382126 6.489048 9 7 0 3.758516 4.215870 11.982157 10 6 0 3.039214 11.773532 5.629302 11 6 0 1.511161 12.175279 4.271197 12 6 0 -0.112705 10.433350 5.106642 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349041 8.335058 4.371640 15 6 0 -1.352180 7.108870 3.451826 16 6 0 -1.469126 7.889814 5.802131 17 6 0 -2.181896 7.279901 8.045554 18 6 0 -0.861541 7.036550 7.767931 19 6 0 2.977805 4.698294 11.269390 20 6 0 0.125556 6.445501 8.681324 21 6 0 -0.111905 6.374170 10.061045 22 6 0 0.817377 5.800565 10.912227 23 6 0 2.015285 5.290116 10.393829 24 6 0 2.267869 5.364736 9.018329 25 6 0 1.329332 5.937659 8.175091 26 6 0 0.056485 9.651384 2.723854 27 6 0 1.173928 9.306744 1.963451 28 6 0 1.281479 9.742298 0.651784 29 6 0 0.308408 10.522348 0.047120 30 6 0 -0.810996 10.873869 0.793769 31 6 0 -0.916157 10.437338 2.103752 32 1 0 3.982965 11.823856 6.155281 33 1 0 0.886159 12.564615 3.479431 34 1 0 0.931536 8.013627 5.323170 35 1 0 -2.212460 8.963234 4.133949 36 1 0 -2.731948 7.071855 8.951962 37 1 0 -1.024029 6.787079 10.479756 38 1 0 0.627631 5.751986 11.979092 39 1 0 3.196213 4.971188 8.618312 40 1 0 1.519957 5.990372 7.109042 41 1 0 1.954610 8.701578 2.407151 42 1 0 0.428273 10.844587 -0.981052 43 1 0 -1.604696 11.481725 0.373487 44 1 0 -0.937378 11.088961 4.820660 45 1 0 -0.265814 10.108335 6.137466 46 1 0 -0.463414 6.500623 3.634178 47 1 0 -2.239524 6.496788 3.633182 48 1 0 -1.354689 7.415219 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898404 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787179 0.000000 5 N 5.430691 3.905889 5.599210 2.832125 0.000000 6 N 5.895802 5.203395 6.231921 3.088019 1.348193 7 N 7.617027 5.371835 5.632139 4.460014 2.190068 8 N 2.554162 5.259353 7.416518 2.774402 4.358379 9 N 9.345095 12.691300 13.177729 9.032530 10.149299 10 C 7.181372 5.875944 6.198259 4.045358 2.079053 11 C 6.595173 4.062783 5.212981 3.771576 1.346074 12 C 4.082161 3.014663 5.819409 2.420244 1.442685 13 C 4.030380 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875669 2.435816 3.841293 15 C 3.714193 3.809619 5.599395 2.948156 5.045915 16 C 1.736538 4.218833 7.161215 2.936510 4.250641 17 C 1.714008 6.320672 9.527833 4.987853 5.903049 18 C 2.541483 6.340435 8.785207 4.086974 5.318442 19 C 8.186118 11.573871 12.274892 7.997622 9.148220 20 C 3.980877 7.626936 9.489132 4.766857 6.027177 21 C 4.697982 8.715920 10.844391 6.089921 7.023106 22 C 6.071661 9.943289 11.644664 6.977588 7.933008 23 C 6.761598 10.213895 11.231654 6.782809 7.978627 24 C 6.292322 9.306446 9.928595 5.624367 7.115335 25 C 4.977392 7.985388 8.986791 4.485532 6.090945 26 C 5.255760 2.374225 3.622611 2.353468 3.021830 27 C 6.417352 3.623484 2.346008 2.642537 3.658384 28 C 7.585748 4.077983 1.340607 4.027824 4.680057 29 C 7.827123 3.615584 2.348804 4.939848 5.159410 30 C 6.910546 2.342822 3.606040 4.791376 4.727202 31 C 5.590322 1.354131 4.064713 3.680789 3.696750 32 H 7.958650 6.951031 6.861249 4.774663 3.120918 33 H 6.794840 3.464478 4.972713 4.250346 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190017 35 H 2.837853 2.280414 6.220946 3.353738 4.118996 36 H 2.449669 7.229992 10.607333 6.051929 6.827102 37 H 4.422244 8.722969 11.369978 6.590879 7.274511 38 H 6.770292 10.805751 12.693018 7.999795 8.783489 39 H 7.118046 9.749389 9.771590 5.811521 7.442744 40 H 4.918927 7.365163 7.976903 3.632619 5.589685 41 H 6.558009 4.511634 2.590806 2.242190 3.761009 42 H 8.861001 4.504017 2.591438 5.983623 6.128568 43 H 7.348249 2.553651 4.506439 5.760762 5.460254 44 H 4.157631 2.309339 6.128250 3.357542 2.073989 45 H 3.482606 3.832948 6.766295 2.730796 2.038834 46 H 4.209659 4.649938 5.476894 2.607622 5.160695 47 H 3.466765 4.391340 6.574080 3.932590 5.952672 48 H 4.608269 3.474725 4.879403 3.345550 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407452 6.399599 0.000000 9 N 9.147775 11.213745 7.629165 0.000000 10 C 1.320563 1.357126 5.695740 9.899213 0.000000 11 C 2.202454 1.319406 5.645934 11.307595 2.083457 12 C 2.425764 3.598468 3.370368 10.045702 3.464658 13 C 3.299299 4.400737 2.971882 10.016485 4.284944 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727992 6.915274 3.170479 10.356409 6.766447 16 C 4.681942 6.409821 1.303353 8.889253 5.953005 17 C 5.983624 8.011753 2.305145 7.757166 7.300067 18 C 5.197023 7.331404 1.377311 6.860092 6.498355 19 C 8.210834 10.337957 6.484091 1.162016 9.048390 20 C 5.583640 7.822399 2.460840 5.391210 6.796481 21 C 6.493445 8.751358 3.730161 4.830020 7.663094 22 C 7.220336 9.469317 4.874547 3.508034 8.277813 23 C 7.151557 9.348814 5.086615 2.591456 8.110723 24 C 6.331530 8.480395 4.247783 3.510869 7.290620 25 C 5.495802 7.678258 2.867032 4.833140 6.592583 26 C 4.047800 4.375079 4.429343 11.356321 4.673523 27 C 4.427000 4.466428 5.190007 11.531330 4.796123 28 C 5.519065 5.054726 6.539372 12.847353 5.656079 29 C 6.211268 5.533492 7.210300 13.932696 6.339047 30 C 5.947885 5.455647 6.688419 13.798167 6.246269 31 C 4.934777 4.898443 5.362025 12.575457 5.464419 32 H 2.099310 2.149225 6.308743 9.585630 1.081598 33 H 3.231160 2.146963 6.147780 12.257583 3.143788 34 H 3.198251 4.959857 1.940036 8.170489 4.321216 35 H 5.080252 6.138091 3.321387 10.944605 6.141167 36 H 6.850761 8.902066 3.348495 7.711346 8.151819 37 H 6.858245 9.078431 4.070715 5.633920 8.056151 38 H 8.050602 10.283081 5.833968 3.487420 9.077146 39 H 6.597288 8.623214 4.888290 3.493157 7.431737 40 H 5.087829 7.157545 2.517926 5.648651 6.159766 41 H 4.208777 4.508562 4.934874 10.726434 4.582087 42 H 7.160705 6.261823 8.283992 14.935702 7.167756 43 H 6.743656 6.137935 7.447229 14.707750 7.019590 44 H 3.253562 3.964676 4.090119 10.980794 4.115315 45 H 2.502577 4.182253 2.757486 9.223708 3.735548 46 H 5.619887 6.927985 2.987940 9.629825 6.637205 47 H 6.623555 7.908475 3.466881 10.530169 7.726163 48 H 6.082408 6.931894 4.177893 11.320039 6.979333 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200637 4.781526 4.814411 3.912116 4.671190 18 C 6.653075 4.379665 4.269476 3.668593 4.344504 19 C 10.345582 8.967808 8.932333 8.917769 9.256022 20 C 7.362030 5.360789 5.283602 4.931353 5.474615 21 C 8.355211 6.404924 6.529022 6.143689 6.764602 22 C 9.231555 7.485491 7.596220 7.341410 7.878846 23 C 9.227472 7.676949 7.631444 7.540366 7.927111 24 C 8.336148 6.830760 6.599268 6.595193 6.865327 25 C 7.360799 5.630816 5.342886 5.233302 5.556210 26 C 3.298546 2.513518 1.523521 2.534445 2.996440 27 C 3.697014 3.578312 2.531584 3.620624 3.664305 28 C 4.367185 4.718798 3.806458 4.768362 4.659542 29 C 4.692720 5.077796 4.349493 5.121801 5.099157 30 C 4.379336 4.391188 3.847978 4.419979 4.640406 31 C 3.689191 3.108520 2.562030 3.122544 3.617473 32 H 3.127793 4.450581 5.212159 6.616901 7.616005 33 H 1.081251 2.861440 3.567822 4.866345 5.897124 34 H 4.331508 2.644312 1.922164 2.491939 3.088020 35 H 4.919495 2.741595 2.168124 1.093890 2.155003 36 H 8.121483 5.739911 5.873738 4.948482 5.670682 37 H 8.602680 6.557146 6.819684 6.309592 7.042942 38 H 10.072287 8.348284 8.559044 8.273622 8.858614 39 H 8.581127 7.288071 6.941273 7.071717 7.207644 40 H 6.804890 5.139576 4.623185 4.606742 4.782827 41 H 3.967104 3.815767 2.721548 3.861044 3.816140 42 H 5.525352 6.125503 5.433292 6.173158 6.064322 43 H 5.038028 5.072265 4.697019 5.094320 5.353671 44 H 2.734473 1.091648 2.187360 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726909 4.170089 46 H 6.042058 4.213963 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719912 3.027774 2.501814 3.716849 1.401822 22 C 5.975461 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941109 3.761870 2.452637 2.423041 25 C 4.156106 3.761265 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300165 6.765642 27 C 4.871232 7.236134 6.556593 10.540032 7.376694 28 C 6.125651 8.527965 7.909055 11.876575 8.756628 29 C 6.573433 8.982762 8.551636 12.922253 9.550057 30 C 5.866977 8.208798 7.960308 12.737008 9.094014 31 C 4.524783 6.846642 6.606910 11.493845 7.764302 32 H 6.732511 7.888357 6.999156 8.828255 7.084292 33 H 5.726786 7.628280 7.211463 11.266652 8.067327 34 H 2.451104 4.200380 3.185383 7.108880 3.792865 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603449 2.937839 37 H 4.826417 2.740231 2.728119 4.582708 2.161615 38 H 6.864513 5.069584 4.647754 2.671565 3.407098 39 H 6.181799 5.880669 4.631872 2.674021 3.406832 40 H 3.774985 4.030342 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280206 9.778164 6.913795 42 H 7.638219 10.049855 9.628575 13.940959 10.620975 43 H 6.510790 8.766362 8.659657 13.628461 9.868003 44 H 3.388301 5.143705 5.011406 9.887132 6.131580 45 H 2.546025 3.913082 3.528338 8.131804 4.476688 46 H 2.764295 4.797988 4.187318 8.566611 5.081693 47 H 2.690423 4.481698 4.391621 9.421612 5.574942 48 H 3.434131 5.704592 5.400960 10.235585 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037590 9.080596 9.038035 7.930069 6.717729 27 C 8.707720 9.617745 9.376164 8.155209 7.068194 28 C 10.090589 11.001333 10.736286 9.493950 8.430760 29 C 10.847245 11.857691 11.719388 10.532001 9.387522 30 C 10.325619 11.435611 11.459813 10.366935 9.134062 31 C 8.970767 10.104159 10.188848 9.147715 7.883558 32 H 7.856337 8.302380 8.032858 7.270408 6.765258 33 H 9.090401 10.050053 10.099612 9.188404 8.134014 34 H 5.120942 6.012340 5.856928 4.738841 3.549837 35 H 6.800444 8.070157 8.399507 7.541863 6.166784 36 H 2.929412 4.249298 5.271603 5.283638 4.287648 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262530 9.057897 8.684974 7.412174 6.426457 42 H 11.924945 12.924536 12.757690 11.549913 10.427119 43 H 11.052797 12.215034 12.322643 11.275975 10.010505 44 H 7.097344 8.255512 8.567673 7.788503 6.551801 45 H 5.418685 6.521390 6.821676 6.100873 4.908253 46 H 6.437714 7.422971 7.300832 6.143226 4.914342 47 H 6.771944 7.925521 8.078726 7.113223 5.803301 48 H 7.827886 8.929389 8.929058 7.816111 6.534951 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649033 5.638970 6.474519 7.246097 7.254678 33 H 3.121886 3.604820 4.014640 4.035518 3.598852 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295112 8.312033 9.598532 10.022269 9.203341 37 H 8.338211 9.149163 10.518446 11.160982 10.515017 38 H 10.059371 10.641796 12.027386 12.854190 12.386072 39 H 8.155168 8.195966 9.481311 10.612263 10.588807 40 H 5.897002 6.131490 7.471947 8.478054 8.316523 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910840 4.965855 4.034611 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320584 3.653291 4.737909 5.443985 5.226282 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188240 3.928232 4.239073 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506821 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951916 4.910492 0.000000 35 H 2.824019 7.117039 4.795809 3.492952 0.000000 36 H 7.843568 8.688671 8.556268 5.241774 5.201964 37 H 9.137476 8.315058 9.275414 5.649693 6.813023 38 H 11.038937 9.057740 10.896008 7.036240 8.940050 39 H 9.446157 7.324245 9.455400 5.024257 8.080822 40 H 7.124822 6.403562 7.536342 2.762090 5.623169 41 H 3.368415 5.283117 4.149027 3.165931 4.518271 42 H 3.389596 8.032562 4.802506 6.928984 6.056088 43 H 2.135099 8.047866 4.126003 6.554352 4.566536 44 H 2.794039 5.150831 2.702173 3.633598 2.572182 45 H 4.099029 4.582079 3.798093 2.546473 3.019068 46 H 4.247929 7.379909 6.214282 2.662284 3.061599 47 H 4.429265 8.570765 6.827303 3.900318 2.516914 48 H 3.068386 7.874463 5.718099 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309164 0.000000 38 H 4.710875 2.459147 0.000000 39 H 6.298192 4.957104 4.301407 0.000000 40 H 4.758641 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815018 10.103614 7.350912 5.444937 42 H 11.085363 12.244291 13.926222 11.589050 9.497620 43 H 9.711225 11.158564 13.134049 11.550453 9.235048 44 H 6.035336 7.109083 9.065081 8.302763 6.104981 45 H 4.819069 5.519159 7.341704 6.673118 4.592446 46 H 5.809594 6.874466 8.449167 6.369743 4.033459 47 H 5.372394 6.959689 8.856044 7.531681 5.145071 48 H 6.701137 8.108011 9.919667 8.081807 5.695766 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965282 4.514081 0.000000 45 H 4.563386 7.190071 6.074723 1.773867 0.000000 46 H 3.492369 6.400428 6.061849 4.762901 4.395575 47 H 4.894385 6.878346 5.989842 4.918713 4.817701 48 H 3.550521 5.137169 4.551638 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211926112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000013 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2410 2234. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000142 -0.000001082 -0.000000770 2 9 -0.000000054 -0.000000203 -0.000000174 3 9 0.000000974 0.000001376 0.000000552 4 8 0.000000303 0.000000343 0.000000081 5 7 -0.000000691 0.000000339 0.000000460 6 7 -0.000000628 0.000000230 0.000000933 7 7 -0.000000958 0.000000715 0.000001171 8 7 0.000000053 -0.000000390 -0.000000423 9 7 -0.000000233 -0.000000100 0.000000083 10 6 -0.000000946 0.000000791 0.000000903 11 6 -0.000000594 0.000000558 0.000000839 12 6 -0.000000429 -0.000000186 0.000000160 13 6 0.000000033 0.000000219 0.000000035 14 6 0.000000290 -0.000000301 -0.000000392 15 6 0.000000804 -0.000000140 -0.000000539 16 6 0.000000132 -0.000000499 -0.000000512 17 6 -0.000000247 -0.000001012 -0.000000772 18 6 -0.000000147 -0.000000706 -0.000000361 19 6 -0.000000278 -0.000000183 -0.000000058 20 6 -0.000000138 -0.000000553 -0.000000308 21 6 -0.000000449 -0.000000791 -0.000000473 22 6 -0.000000370 -0.000000738 -0.000000321 23 6 -0.000000191 -0.000000315 -0.000000083 24 6 0.000000043 -0.000000033 -0.000000086 25 6 0.000000149 -0.000000197 -0.000000184 26 6 0.000000337 0.000000339 0.000000142 27 6 0.000000600 0.000000736 0.000000259 28 6 0.000000615 0.000001028 0.000000397 29 6 0.000000660 0.000000811 0.000000302 30 6 0.000000395 0.000000406 0.000000108 31 6 0.000000155 0.000000256 -0.000000043 32 1 -0.000001049 0.000000829 0.000001270 33 1 -0.000000643 0.000000443 0.000000758 34 1 0.000000151 0.000000127 0.000000124 35 1 0.000000158 -0.000000485 -0.000000468 36 1 -0.000000316 -0.000001348 -0.000000871 37 1 -0.000000610 -0.000001099 -0.000000559 38 1 -0.000000657 -0.000000904 -0.000000352 39 1 0.000000254 0.000000263 0.000000070 40 1 0.000000297 0.000000066 -0.000000154 41 1 0.000000612 0.000000888 0.000000374 42 1 0.000000761 0.000001003 0.000000396 43 1 0.000000307 0.000000263 0.000000053 44 1 -0.000000547 -0.000000246 0.000000120 45 1 -0.000000570 -0.000000225 0.000000193 46 1 0.000000930 0.000000066 -0.000000486 47 1 0.000000925 -0.000000388 -0.000000858 48 1 0.000000949 0.000000031 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001376 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000036 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 63 DE= 2.73D-12 DEPred=-5.22D-12 R=-5.23D-01 Trust test=-5.23D-01 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00232 0.00270 0.00315 0.00361 0.00769 Eigenvalues --- 0.00902 0.00988 0.01407 0.01519 0.01650 Eigenvalues --- 0.01805 0.01888 0.02040 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02194 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02254 0.02263 0.02272 0.02284 0.02397 Eigenvalues --- 0.02459 0.02496 0.02777 0.03162 0.04516 Eigenvalues --- 0.04722 0.04943 0.05187 0.05440 0.05568 Eigenvalues --- 0.05622 0.06013 0.06501 0.06905 0.07193 Eigenvalues --- 0.07612 0.08337 0.08888 0.09640 0.12685 Eigenvalues --- 0.14905 0.15509 0.15806 0.15925 0.15957 Eigenvalues --- 0.15984 0.16001 0.16005 0.16008 0.16011 Eigenvalues --- 0.16013 0.16115 0.16132 0.16804 0.18837 Eigenvalues --- 0.19264 0.19771 0.21235 0.21958 0.21981 Eigenvalues --- 0.22281 0.22929 0.22991 0.23476 0.23732 Eigenvalues --- 0.23891 0.24552 0.24704 0.24923 0.24965 Eigenvalues --- 0.25059 0.25141 0.25319 0.25845 0.26828 Eigenvalues --- 0.28090 0.29310 0.30285 0.30569 0.31303 Eigenvalues --- 0.33283 0.33485 0.34193 0.34455 0.34521 Eigenvalues --- 0.34639 0.34716 0.34804 0.35197 0.35342 Eigenvalues --- 0.35422 0.35465 0.35473 0.35505 0.35514 Eigenvalues --- 0.35788 0.35980 0.35987 0.36142 0.36707 Eigenvalues --- 0.39090 0.39612 0.41109 0.41992 0.42437 Eigenvalues --- 0.43208 0.44568 0.45546 0.45723 0.46644 Eigenvalues --- 0.46966 0.47065 0.47538 0.47573 0.47908 Eigenvalues --- 0.48168 0.48774 0.49759 0.50887 0.52225 Eigenvalues --- 0.53121 0.53867 0.54772 0.56191 0.59430 Eigenvalues --- 0.63253 0.65319 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.16539222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32374430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49331 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00518 D11 -3.13880 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-0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 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 0.000023 0.000004 NO Predicted change in Energy=-9.212872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972970 6.685674 2 9 0 -2.018490 10.802724 2.800189 3 9 0 2.366582 9.395226 -0.054843 4 8 0 1.083379 8.432578 4.455566 5 7 0 1.115328 11.190452 5.099050 6 7 0 2.097020 10.918155 5.982090 7 7 0 2.730036 12.575659 4.579130 8 7 0 -0.484681 7.382116 6.489045 9 7 0 3.758506 4.215857 11.982160 10 6 0 3.039207 11.773548 5.629283 11 6 0 1.511134 12.175298 4.271203 12 6 0 -0.112706 10.433343 5.106646 13 6 0 -0.057030 9.194292 4.172751 14 6 0 -1.349036 8.335050 4.371637 15 6 0 -1.352167 7.108862 3.451824 16 6 0 -1.469123 7.889807 5.802129 17 6 0 -2.181892 7.279908 8.045556 18 6 0 -0.861539 7.036548 7.767930 19 6 0 2.977796 4.698282 11.269392 20 6 0 0.125556 6.445497 8.681324 21 6 0 -0.111890 6.374202 10.061049 22 6 0 0.817390 5.800595 10.912233 23 6 0 2.015279 5.290108 10.393831 24 6 0 2.267848 5.364692 9.018326 25 6 0 1.329314 5.937618 8.175087 26 6 0 0.056489 9.651384 2.723856 27 6 0 1.173935 9.306750 1.963453 28 6 0 1.281486 9.742308 0.651788 29 6 0 0.308414 10.522357 0.047125 30 6 0 -0.810992 10.873873 0.793773 31 6 0 -0.916154 10.437337 2.103755 32 1 0 3.982965 11.823874 6.155251 33 1 0 0.886118 12.564638 3.479449 34 1 0 0.931541 8.013621 5.323168 35 1 0 -2.212457 8.963223 4.133943 36 1 0 -2.731944 7.071866 8.951965 37 1 0 -1.023999 6.787143 10.479762 38 1 0 0.627656 5.752044 11.979101 39 1 0 3.196179 4.971114 8.618306 40 1 0 1.519927 5.990304 7.109034 41 1 0 1.954618 8.701585 2.407153 42 1 0 0.428280 10.844599 -0.981046 43 1 0 -1.604694 11.481727 0.373492 44 1 0 -0.937385 11.088948 4.820670 45 1 0 -0.265806 10.108325 6.137470 46 1 0 -0.463401 6.500616 3.634181 47 1 0 -2.239511 6.496778 3.633175 48 1 0 -1.354672 7.415210 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898396 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787180 0.000000 5 N 5.430681 3.905882 5.599204 2.832130 0.000000 6 N 5.895804 5.203388 6.231897 3.088015 1.348193 7 N 7.617016 5.371818 5.632136 4.460030 2.190068 8 N 2.554162 5.259353 7.416521 2.774404 4.358387 9 N 9.345094 12.691300 13.177737 9.032533 10.149314 10 C 7.181371 5.875932 6.198236 4.045362 2.079052 11 C 6.595158 4.062768 5.212990 3.771593 1.346074 12 C 4.082148 3.014664 5.819408 2.420244 1.442685 13 C 4.030375 2.884147 4.877173 1.400259 2.493413 14 C 2.843728 3.001172 5.875670 2.435815 3.841294 15 C 3.714202 3.809623 5.599398 2.948153 5.045916 16 C 1.736538 4.218831 7.161217 2.936511 4.250643 17 C 1.714008 6.320665 9.527835 4.987852 5.903043 18 C 2.541483 6.340431 8.785209 4.086975 5.318444 19 C 8.186117 11.573871 12.274899 7.997625 9.148233 20 C 3.980876 7.626933 9.489136 4.766859 6.027183 21 C 4.697982 8.715906 10.844385 6.089911 7.023088 22 C 6.071661 9.943278 11.644660 6.977580 7.932996 23 C 6.761597 10.213894 11.231660 6.782812 7.978639 24 C 6.292320 9.306456 9.928612 5.624382 7.115371 25 C 4.977391 7.985398 8.986808 4.485549 6.090982 26 C 5.255756 2.374225 3.622611 2.353468 3.021824 27 C 6.417351 3.623484 2.346008 2.642537 3.658379 28 C 7.585747 4.077983 1.340607 4.027824 4.680050 29 C 7.827120 3.615584 2.348804 4.939848 5.159400 30 C 6.910541 2.342822 3.606040 4.791377 4.727192 31 C 5.590317 1.354131 4.064713 3.680789 3.696742 32 H 7.958653 6.951018 6.861216 4.774664 3.120917 33 H 6.794817 3.464460 4.972742 4.250368 2.136359 34 H 4.125039 4.779875 5.735083 0.975352 3.190025 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229985 10.607335 6.051928 6.827093 37 H 4.422244 8.722944 11.369962 6.590860 7.274470 38 H 6.770293 10.805734 12.693007 7.999783 8.783462 39 H 7.118044 9.749407 9.771617 5.811546 7.442800 40 H 4.918924 7.365183 7.976932 3.632653 5.589747 41 H 6.558010 4.511634 2.590806 2.242191 3.761008 42 H 8.860999 4.504017 2.591438 5.983624 6.128558 43 H 7.348243 2.553650 4.506439 5.760762 5.460244 44 H 4.157607 2.309342 6.128255 3.357542 2.073989 45 H 3.482598 3.832954 6.766293 2.730793 2.038835 46 H 4.209666 4.649943 5.476903 2.607620 5.160697 47 H 3.466778 4.391342 6.574083 3.932588 5.952672 48 H 4.608277 3.474732 4.879403 3.345544 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407466 6.399615 0.000000 9 N 9.147797 11.213782 7.629164 0.000000 10 C 1.320563 1.357126 5.695758 9.899249 0.000000 11 C 2.202454 1.319405 5.645945 11.307619 2.083457 12 C 2.425765 3.598468 3.370368 10.045701 3.464658 13 C 3.299294 4.400741 2.971883 10.016487 4.284942 14 C 4.597966 5.887669 2.477622 10.048622 5.715034 15 C 5.727989 6.915278 3.170475 10.356404 6.766446 16 C 4.681950 6.409826 1.303354 8.889252 5.953013 17 C 5.983630 8.011749 2.305145 7.757164 7.300072 18 C 5.197035 7.331413 1.377311 6.860091 6.498369 19 C 8.210856 10.337991 6.484091 1.162016 9.048425 20 C 5.583655 7.822417 2.460840 5.391210 6.796503 21 C 6.493435 8.751346 3.730158 4.830020 7.663087 22 C 7.220331 9.469314 4.874545 3.508034 8.277814 23 C 7.151577 9.348844 5.086615 2.591456 8.110755 24 C 6.331577 8.480455 4.247785 3.510868 7.290682 25 C 5.495850 7.678315 2.867035 4.833140 6.592643 26 C 4.047786 4.375075 4.429345 11.356324 4.673510 27 C 4.426980 4.466428 5.190010 11.531335 4.796107 28 C 5.519043 5.054719 6.539375 12.847359 5.656057 29 C 6.211246 5.533477 7.210302 13.932701 6.339022 30 C 5.947868 5.455628 6.688420 13.798170 6.246247 31 C 4.934764 4.898429 5.362026 12.575459 5.464403 32 H 2.099309 2.149225 6.308763 9.585676 1.081598 33 H 3.231160 2.146963 6.147787 12.257604 3.143787 34 H 3.198256 4.959876 1.940040 8.170491 4.321229 35 H 5.080256 6.138088 3.321387 10.944605 6.141168 36 H 6.850766 8.902059 3.348495 7.711343 8.151823 37 H 6.858212 9.078390 4.070710 5.633921 8.056117 38 H 8.050583 10.283059 5.833964 3.487421 9.077130 39 H 6.597355 8.623302 4.888294 3.493156 7.431824 40 H 5.087903 7.157631 2.517932 5.648651 6.159853 41 H 4.208757 4.508570 4.934878 10.726441 4.582076 42 H 7.160682 6.261805 8.283994 14.935707 7.167729 43 H 6.743640 6.137912 7.447230 14.707752 7.019567 44 H 3.253564 3.964672 4.090112 10.980789 4.115315 45 H 2.502582 4.182252 2.757485 9.223702 3.735550 46 H 5.619883 6.927995 2.987933 9.629818 6.637207 47 H 6.623555 7.908478 3.466879 10.530165 7.726164 48 H 6.082399 6.931894 4.177889 11.320033 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369752 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965322 2.520031 1.502987 2.479412 17 C 7.200627 4.781514 4.814408 3.912117 4.671196 18 C 6.653077 4.379658 4.269474 3.668592 4.344504 19 C 10.345604 8.967807 8.932334 8.917768 9.256017 20 C 7.362039 5.360784 5.283601 4.931353 5.474613 21 C 8.355192 6.404900 6.529010 6.143685 6.764604 22 C 9.231544 7.485471 7.596210 7.341407 7.878848 23 C 9.227491 7.676947 7.631445 7.540365 7.927107 24 C 8.336195 6.830776 6.599280 6.595195 6.865318 25 C 7.360844 5.630835 5.342899 5.233304 5.556201 26 C 3.298548 2.513518 1.523522 2.534446 2.996443 27 C 3.697023 3.578311 2.531584 3.620625 3.664308 28 C 4.367190 4.718798 3.806458 4.768363 4.659545 29 C 4.692716 5.077796 4.349494 5.121802 5.099162 30 C 4.379326 4.391189 3.847979 4.419979 4.640411 31 C 3.689183 3.108521 2.562031 3.122545 3.617478 32 H 3.127792 4.450581 5.212156 6.616903 7.616002 33 H 1.081251 2.861439 3.567832 4.866346 5.897132 34 H 4.331526 2.644312 1.922165 2.491938 3.088015 35 H 4.919491 2.741597 2.168124 1.093890 2.155003 36 H 8.121469 5.739897 5.873733 4.948483 5.670688 37 H 8.602634 6.557104 6.819661 6.309585 7.042947 38 H 10.072260 8.348254 8.559028 8.273617 8.858618 39 H 8.581198 7.288102 6.941294 7.071721 7.207632 40 H 6.804962 5.139615 4.623212 4.606748 4.782811 41 H 3.967121 3.815766 2.721548 3.861045 3.816140 42 H 5.525347 6.125503 5.433292 6.173160 6.064327 43 H 5.038013 5.072266 4.697020 5.094320 5.353676 44 H 2.734467 1.091648 2.187360 2.820468 4.229287 45 H 3.303460 1.091639 2.176962 2.726914 4.170090 46 H 6.042069 4.213962 2.776884 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501814 3.716849 1.401822 22 C 5.975459 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241373 5.755244 10.300168 6.765642 27 C 4.871233 7.236134 6.556594 10.540037 7.376697 28 C 6.125652 8.527965 7.909056 11.876581 8.756631 29 C 6.573433 8.982761 8.551637 12.922257 9.550059 30 C 5.866976 8.208794 7.960307 12.737010 9.094014 31 C 4.524782 6.846638 6.606908 11.493847 7.764301 32 H 6.732521 7.888368 6.999175 8.828299 7.084320 33 H 5.726782 7.628262 7.211459 11.266671 8.067331 34 H 2.451106 4.200380 3.185384 7.108883 3.792867 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826412 2.740236 2.728118 4.582709 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407097 39 H 6.181802 5.880665 4.631872 2.674020 3.406832 40 H 3.774988 4.030337 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280208 9.778170 6.913799 42 H 7.638219 10.049854 9.628576 13.940964 10.620976 43 H 6.510789 8.766357 8.659654 13.628462 9.868002 44 H 3.388290 5.143683 5.011391 9.887127 6.131568 45 H 2.546026 3.913070 3.528330 8.131798 4.476680 46 H 2.764295 4.797992 4.187317 8.566604 5.081689 47 H 2.690425 4.481709 4.391624 9.421608 5.574942 48 H 3.434131 5.704597 5.400960 10.235579 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037580 9.080588 9.038037 7.930082 6.717743 27 C 8.707712 9.617739 9.376169 8.155225 7.068210 28 C 10.090581 11.001328 10.736290 9.493966 8.430776 29 C 10.847236 11.857684 11.719392 10.532015 9.387537 30 C 10.325608 11.435602 11.459815 10.366948 9.134075 31 C 8.970755 10.104150 10.188849 9.147726 7.883570 32 H 7.856337 8.302388 8.032898 7.270479 6.765325 33 H 9.090378 10.050038 10.099627 9.188446 8.134054 34 H 5.120934 6.012334 5.856931 4.738854 3.549853 35 H 6.800441 8.070154 8.399507 7.541867 6.166788 36 H 2.929417 4.249299 5.271599 5.283632 4.287642 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262523 9.057892 8.684980 7.412191 6.426475 42 H 11.924936 12.924530 12.757694 11.549928 10.427133 43 H 11.052785 12.215024 12.322644 11.275986 10.010517 44 H 7.097313 8.255486 8.567666 7.788514 6.551812 45 H 5.418656 6.521366 6.821669 6.100884 4.908268 46 H 6.437715 7.422971 7.300826 6.143213 4.914329 47 H 6.771954 7.925528 8.078723 7.113210 5.803287 48 H 7.827887 8.929389 8.929053 7.816102 6.534943 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649018 5.638948 6.474489 7.246066 7.254652 33 H 3.121899 3.604846 4.014664 4.035530 3.598851 34 H 3.194434 3.608132 4.993256 5.875260 5.633194 35 H 2.758628 4.036915 4.993998 5.048542 4.095293 36 H 7.295109 8.312033 9.598532 10.022267 9.203337 37 H 8.338190 9.149145 10.518428 11.160962 10.514995 38 H 10.059357 10.641783 12.027374 12.854177 12.386057 39 H 8.155191 8.195992 9.481337 10.612287 10.588829 40 H 5.897029 6.131519 7.471975 8.478079 8.316547 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729653 3.974618 4.910845 4.965861 4.034617 45 H 3.459109 4.487515 5.711461 6.131350 5.425716 46 H 3.320590 3.653298 4.737917 5.443994 5.226290 47 H 4.006247 4.726047 5.640882 5.962966 5.409420 48 H 2.663621 3.188239 3.928234 4.239078 3.853200 31 32 33 34 35 31 C 0.000000 32 H 6.506802 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951927 4.910511 0.000000 35 H 2.824018 7.117040 4.795802 3.492953 0.000000 36 H 7.843563 8.688682 8.556246 5.241774 5.201964 37 H 9.137453 8.315031 9.275363 5.649677 6.813015 38 H 11.038922 9.057729 10.895977 7.036229 8.940045 39 H 9.446177 7.324343 9.455466 5.024278 8.080828 40 H 7.124845 6.403655 7.536409 2.762124 5.623175 41 H 3.368415 5.283098 4.149059 3.165932 4.518270 42 H 3.389596 8.032528 4.802517 6.928984 6.056087 43 H 2.135099 8.047840 4.125992 6.554353 4.566535 44 H 2.794043 5.150831 2.702165 3.633597 2.572180 45 H 4.099032 4.582083 3.798089 2.546471 3.019077 46 H 4.247936 7.379908 6.214298 2.662278 3.061599 47 H 4.429267 8.570766 6.827306 3.900315 2.516913 48 H 3.068391 7.874453 5.718108 3.756723 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309178 0.000000 38 H 4.710880 2.459149 0.000000 39 H 6.298184 4.957105 4.301407 0.000000 40 H 4.758632 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815002 10.103604 7.350939 5.444969 42 H 11.085362 12.244272 13.926208 11.589075 9.497645 43 H 9.711219 11.158540 13.134033 11.550473 9.235070 44 H 6.035312 7.109033 9.065045 8.302788 6.105011 45 H 4.819056 5.519112 7.341669 6.673142 4.592480 46 H 5.809599 6.874471 8.449169 6.369726 4.033437 47 H 5.372406 6.959708 8.856058 7.531661 5.145045 48 H 6.701144 8.108014 9.919669 8.081796 5.695753 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459624 5.965288 4.514086 0.000000 45 H 4.563383 7.190072 6.074727 1.773867 0.000000 46 H 3.492374 6.400437 6.061857 4.762899 4.395573 47 H 4.894386 6.878349 5.989845 4.918709 4.817704 48 H 3.550518 5.137174 4.551645 4.417715 4.731352 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311367 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210345091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000017 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000162 -0.000001068 -0.000000756 2 9 -0.000000021 -0.000000220 -0.000000153 3 9 0.000000978 0.000001363 0.000000540 4 8 0.000000346 0.000000373 0.000000017 5 7 -0.000000754 0.000000244 0.000000674 6 7 -0.000000788 0.000000551 0.000000596 7 7 -0.000000658 0.000000768 0.000001230 8 7 0.000000010 -0.000000305 -0.000000428 9 7 -0.000000297 -0.000000075 0.000000029 10 6 -0.000000781 0.000000681 0.000001132 11 6 -0.000000892 0.000000276 0.000000806 12 6 -0.000000336 -0.000000076 0.000000119 13 6 -0.000000013 0.000000202 -0.000000013 14 6 0.000000289 -0.000000303 -0.000000454 15 6 0.000000791 -0.000000141 -0.000000545 16 6 0.000000212 -0.000000578 -0.000000404 17 6 -0.000000242 -0.000001017 -0.000000772 18 6 -0.000000074 -0.000000697 -0.000000474 19 6 -0.000000203 -0.000000200 0.000000004 20 6 -0.000000131 -0.000000549 -0.000000370 21 6 -0.000000404 -0.000000859 -0.000000416 22 6 -0.000000382 -0.000000743 -0.000000363 23 6 -0.000000226 -0.000000311 -0.000000096 24 6 0.000000079 -0.000000035 0.000000019 25 6 0.000000083 -0.000000105 -0.000000214 26 6 0.000000296 0.000000284 0.000000117 27 6 0.000000494 0.000000766 0.000000364 28 6 0.000000657 0.000001012 0.000000434 29 6 0.000000677 0.000000789 0.000000267 30 6 0.000000348 0.000000418 0.000000152 31 6 0.000000224 0.000000189 0.000000074 32 1 -0.000001003 0.000000873 0.000001289 33 1 -0.000000674 0.000000489 0.000000691 34 1 0.000000141 0.000000129 0.000000165 35 1 0.000000157 -0.000000444 -0.000000469 36 1 -0.000000372 -0.000001338 -0.000000878 37 1 -0.000000621 -0.000001150 -0.000000560 38 1 -0.000000662 -0.000000935 -0.000000390 39 1 0.000000263 0.000000289 0.000000064 40 1 0.000000323 0.000000067 -0.000000131 41 1 0.000000604 0.000000894 0.000000371 42 1 0.000000761 0.000001014 0.000000368 43 1 0.000000295 0.000000275 0.000000033 44 1 -0.000000558 -0.000000220 0.000000116 45 1 -0.000000554 -0.000000278 0.000000083 46 1 0.000000918 0.000000078 -0.000000491 47 1 0.000000917 -0.000000410 -0.000000862 48 1 0.000000944 0.000000028 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001363 RMS 0.000000561 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 0.000000041 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 64 DE= 1.36D-12 DEPred=-9.21D-12 R=-1.48D-01 Trust test=-1.48D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00226 0.00282 0.00308 0.00360 0.00770 Eigenvalues --- 0.00878 0.00990 0.01381 0.01533 0.01647 Eigenvalues --- 0.01805 0.01887 0.02039 0.02074 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02185 0.02194 Eigenvalues --- 0.02208 0.02213 0.02220 0.02235 0.02244 Eigenvalues --- 0.02255 0.02264 0.02272 0.02283 0.02407 Eigenvalues --- 0.02441 0.02493 0.02775 0.03149 0.04428 Eigenvalues --- 0.04713 0.04870 0.05183 0.05449 0.05570 Eigenvalues --- 0.05620 0.06039 0.06505 0.06901 0.07306 Eigenvalues --- 0.07679 0.08338 0.08886 0.09620 0.12687 Eigenvalues --- 0.14973 0.15512 0.15756 0.15926 0.15966 Eigenvalues --- 0.15984 0.16001 0.16004 0.16007 0.16011 Eigenvalues --- 0.16014 0.16116 0.16130 0.16795 0.18880 Eigenvalues --- 0.19248 0.19798 0.21209 0.21810 0.21984 Eigenvalues --- 0.22264 0.22957 0.23043 0.23457 0.23740 Eigenvalues --- 0.23880 0.24437 0.24714 0.24928 0.24971 Eigenvalues --- 0.25060 0.25127 0.25320 0.25845 0.26724 Eigenvalues --- 0.28042 0.29323 0.30276 0.30572 0.31508 Eigenvalues --- 0.33316 0.33434 0.34145 0.34466 0.34520 Eigenvalues --- 0.34610 0.34716 0.34804 0.35254 0.35343 Eigenvalues --- 0.35423 0.35464 0.35473 0.35506 0.35514 Eigenvalues --- 0.35781 0.35980 0.36004 0.36142 0.36721 Eigenvalues --- 0.39079 0.39642 0.41031 0.41951 0.42443 Eigenvalues --- 0.43197 0.44475 0.45430 0.45570 0.46648 Eigenvalues --- 0.46963 0.47072 0.47556 0.47608 0.47947 Eigenvalues --- 0.48177 0.48898 0.49703 0.51048 0.51962 Eigenvalues --- 0.52946 0.53872 0.54759 0.56291 0.59495 Eigenvalues --- 0.63317 0.65479 1.26526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.90497046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26302560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49331 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 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D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 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 0.000031 0.000004 NO Predicted change in Energy=-1.485166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972962 6.685674 2 9 0 -2.018490 10.802732 2.800188 3 9 0 2.366568 9.395206 -0.054850 4 8 0 1.083373 8.432580 4.455565 5 7 0 1.115339 11.190446 5.099053 6 7 0 2.097013 10.918151 5.982112 7 7 0 2.730073 12.575623 4.579135 8 7 0 -0.484683 7.382128 6.489049 9 7 0 3.758519 4.215879 11.982158 10 6 0 3.039217 11.773526 5.629306 11 6 0 1.511170 12.175273 4.271196 12 6 0 -0.112704 10.433350 5.106641 13 6 0 -0.057034 9.194296 4.172750 14 6 0 -1.349042 8.335060 4.371640 15 6 0 -1.352184 7.108873 3.451826 16 6 0 -1.469127 7.889815 5.802132 17 6 0 -2.181898 7.279897 8.045553 18 6 0 -0.861542 7.036549 7.767931 19 6 0 2.977807 4.698300 11.269390 20 6 0 0.125556 6.445501 8.681324 21 6 0 -0.111910 6.374160 10.061044 22 6 0 0.817373 5.800557 10.912226 23 6 0 2.015286 5.290121 10.393830 24 6 0 2.267876 5.364751 9.018331 25 6 0 1.329338 5.937672 8.175093 26 6 0 0.056483 9.651384 2.723853 27 6 0 1.173926 9.306742 1.963449 28 6 0 1.281476 9.742295 0.651783 29 6 0 0.308406 10.522348 0.047120 30 6 0 -0.810997 10.873870 0.793770 31 6 0 -0.916158 10.437339 2.103752 32 1 0 3.982967 11.823848 6.155288 33 1 0 0.886172 12.564608 3.479426 34 1 0 0.931535 8.013626 5.323169 35 1 0 -2.212461 8.963237 4.133951 36 1 0 -2.731951 7.071850 8.951960 37 1 0 -1.024040 6.787058 10.479754 38 1 0 0.627622 5.751969 11.979089 39 1 0 3.196225 4.971213 8.618315 40 1 0 1.519967 5.990393 7.109044 41 1 0 1.954607 8.701574 2.407149 42 1 0 0.428271 10.844586 -0.981053 43 1 0 -1.604697 11.481727 0.373488 44 1 0 -0.937375 11.088963 4.820660 45 1 0 -0.265813 10.108335 6.137466 46 1 0 -0.463418 6.500624 3.634177 47 1 0 -2.239528 6.496791 3.633182 48 1 0 -1.354695 7.415222 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641969 4.240218 4.787179 0.000000 5 N 5.430694 3.905891 5.599212 2.832123 0.000000 6 N 5.895803 5.203396 6.231928 3.088021 1.348193 7 N 7.617030 5.371838 5.632140 4.460011 2.190068 8 N 2.554161 5.259352 7.416517 2.774402 4.358376 9 N 9.345095 12.691298 13.177729 9.032529 10.149292 10 C 7.181374 5.875947 6.198265 4.045357 2.079053 11 C 6.595179 4.062786 5.212979 3.771572 1.346074 12 C 4.082165 3.014662 5.819409 2.420244 1.442685 13 C 4.030382 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875669 2.435816 3.841293 15 C 3.714191 3.809618 5.599394 2.948157 5.045915 16 C 1.736538 4.218833 7.161215 2.936510 4.250641 17 C 1.714008 6.320674 9.527833 4.987853 5.903052 18 C 2.541483 6.340436 8.785207 4.086974 5.318442 19 C 8.186118 11.573870 12.274891 7.997620 9.148213 20 C 3.980877 7.626936 9.489132 4.766857 6.027175 21 C 4.697981 8.715923 10.844394 6.089924 7.023112 22 C 6.071661 9.943291 11.644667 6.977590 7.933011 23 C 6.761599 10.213894 11.231653 6.782809 7.978622 24 C 6.292323 9.306442 9.928591 5.624362 7.115322 25 C 4.977393 7.985384 8.986788 4.485527 6.090932 26 C 5.255761 2.374225 3.622611 2.353468 3.021831 27 C 6.417353 3.623484 2.346008 2.642537 3.658385 28 C 7.585748 4.077983 1.340607 4.027824 4.680059 29 C 7.827124 3.615584 2.348804 4.939848 5.159411 30 C 6.910547 2.342822 3.606040 4.791376 4.727204 31 C 5.590323 1.354131 4.064713 3.680789 3.696752 32 H 7.958650 6.951033 6.861258 4.774663 3.120917 33 H 6.794847 3.464481 4.972704 4.250340 2.136359 34 H 4.125040 4.779873 5.735082 0.975353 3.190015 35 H 2.837853 2.280414 6.220945 3.353738 4.118996 36 H 2.449669 7.229994 10.607333 6.051930 6.827105 37 H 4.422243 8.722975 11.369984 6.590886 7.274524 38 H 6.770291 10.805755 12.693022 7.999800 8.783496 39 H 7.118047 9.749383 9.771583 5.811513 7.442725 40 H 4.918928 7.365156 7.976896 3.632608 5.589664 41 H 6.558009 4.511634 2.590806 2.242190 3.761010 42 H 8.861001 4.504017 2.591438 5.983624 6.128570 43 H 7.348251 2.553651 4.506439 5.760762 5.460256 44 H 4.157636 2.309339 6.128250 3.357542 2.073990 45 H 3.482610 3.832947 6.766295 2.730796 2.038834 46 H 4.209657 4.649937 5.476892 2.607623 5.160694 47 H 3.466761 4.391340 6.574079 3.932590 5.952672 48 H 4.608267 3.474724 4.879402 3.345552 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407448 6.399595 0.000000 9 N 9.147765 11.213732 7.629165 0.000000 10 C 1.320563 1.357126 5.695736 9.899200 0.000000 11 C 2.202454 1.319406 5.645932 11.307585 2.083457 12 C 2.425764 3.598469 3.370367 10.045698 3.464658 13 C 3.299301 4.400737 2.971881 10.016484 4.284945 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727993 6.915273 3.170481 10.356412 6.766447 16 C 4.681941 6.409821 1.303354 8.889253 5.953003 17 C 5.983624 8.011755 2.305145 7.757166 7.300067 18 C 5.197021 7.331402 1.377311 6.860092 6.498352 19 C 8.210825 10.337945 6.484091 1.162016 9.048377 20 C 5.583635 7.822395 2.460840 5.391210 6.796475 21 C 6.493449 8.751362 3.730162 4.830019 7.663097 22 C 7.220337 9.469318 4.874548 3.508034 8.277813 23 C 7.151549 9.348804 5.086615 2.591456 8.110712 24 C 6.331514 8.480375 4.247783 3.510869 7.290600 25 C 5.495786 7.678240 2.867032 4.833140 6.592565 26 C 4.047803 4.375080 4.429343 11.356320 4.673526 27 C 4.427005 4.466429 5.190007 11.531329 4.796128 28 C 5.519071 5.054728 6.539372 12.847352 5.656085 29 C 6.211273 5.533496 7.210300 13.932695 6.339053 30 C 5.947889 5.455651 6.688419 13.798166 6.246275 31 C 4.934780 4.898446 5.362025 12.575455 5.464423 32 H 2.099310 2.149225 6.308738 9.585614 1.081598 33 H 3.231160 2.146964 6.147778 12.257574 3.143788 34 H 3.198251 4.959853 1.940036 8.170488 4.321214 35 H 5.080252 6.138091 3.321387 10.944605 6.141167 36 H 6.850761 8.902069 3.348495 7.711347 8.151820 37 H 6.858256 9.078444 4.070717 5.633920 8.056162 38 H 8.050608 10.283087 5.833969 3.487420 9.077152 39 H 6.597265 8.623186 4.888289 3.493157 7.431708 40 H 5.087805 7.157518 2.517925 5.648651 6.159738 41 H 4.208782 4.508561 4.934874 10.726433 4.582092 42 H 7.160711 6.261826 8.283992 14.935701 7.167762 43 H 6.743659 6.137939 7.447229 14.707749 7.019595 44 H 3.253561 3.964677 4.090119 10.980791 4.115315 45 H 2.502575 4.182252 2.757484 9.223704 3.735547 46 H 5.619889 6.927983 2.987942 9.629830 6.637205 47 H 6.623555 7.908474 3.466883 10.530173 7.726163 48 H 6.082410 6.931894 4.177894 11.320042 6.979335 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520032 1.502987 2.479412 17 C 7.200641 4.781530 4.814413 3.912116 4.671189 18 C 6.653075 4.379666 4.269476 3.668593 4.344504 19 C 10.345573 8.967805 8.932331 8.917769 9.256025 20 C 7.362027 5.360789 5.283602 4.931353 5.474616 21 C 8.355217 6.404930 6.529026 6.143691 6.764602 22 C 9.231557 7.485495 7.596222 7.341412 7.878847 23 C 9.227465 7.676947 7.631444 7.540367 7.927114 24 C 8.336133 6.830752 6.599263 6.595193 6.865331 25 C 7.360785 5.630808 5.342881 5.233301 5.556214 26 C 3.298545 2.513518 1.523521 2.534445 2.996439 27 C 3.697012 3.578312 2.531584 3.620624 3.664304 28 C 4.367183 4.718798 3.806458 4.768362 4.659541 29 C 4.692720 5.077796 4.349493 5.121800 5.099156 30 C 4.379338 4.391188 3.847979 4.419978 4.640405 31 C 3.689193 3.108520 2.562030 3.122544 3.617472 32 H 3.127793 4.450581 5.212160 6.616900 7.616005 33 H 1.081251 2.861441 3.567819 4.866344 5.897121 34 H 4.331504 2.644311 1.922164 2.491938 3.088021 35 H 4.919496 2.741594 2.168123 1.093890 2.155003 36 H 8.121488 5.739915 5.873739 4.948482 5.670680 37 H 8.602694 6.557157 6.819691 6.309595 7.042940 38 H 10.072295 8.348291 8.559048 8.273623 8.858614 39 H 8.581104 7.288059 6.941266 7.071716 7.207650 40 H 6.804867 5.139563 4.623176 4.606741 4.782833 41 H 3.967101 3.815767 2.721548 3.861043 3.816138 42 H 5.525352 6.125503 5.433292 6.173158 6.064321 43 H 5.038031 5.072265 4.697019 5.094320 5.353670 44 H 2.734475 1.091648 2.187361 2.820474 4.229290 45 H 3.303462 1.091639 2.176962 2.726909 4.170088 46 H 6.042055 4.213963 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171985 1.093121 48 H 5.861901 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229200 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241377 5.755245 10.300164 6.765642 27 C 4.871231 7.236134 6.556593 10.540032 7.376694 28 C 6.125651 8.527966 7.909055 11.876575 8.756628 29 C 6.573433 8.982763 8.551637 12.922252 9.550057 30 C 5.866977 8.208799 7.960308 12.737006 9.094014 31 C 4.524783 6.846644 6.606911 11.493844 7.764302 32 H 6.732509 7.888355 6.999151 8.828240 7.084285 33 H 5.726787 7.628285 7.211464 11.266645 8.067326 34 H 2.451104 4.200380 3.185383 7.108879 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699467 36 H 3.490732 1.080471 2.213956 6.603450 2.937840 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181799 5.880670 4.631872 2.674021 3.406832 40 H 3.774985 4.030344 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280206 9.778163 6.913795 42 H 7.638219 10.049856 9.628576 13.940958 10.620975 43 H 6.510790 8.766363 8.659657 13.628460 9.868003 44 H 3.388303 5.143710 5.011408 9.887130 6.131581 45 H 2.546026 3.913086 3.528339 8.131802 4.476688 46 H 2.764296 4.797987 4.187319 8.566615 5.081695 47 H 2.690423 4.481696 4.391620 9.421615 5.574943 48 H 3.434131 5.704591 5.400961 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080598 9.038034 7.930065 6.717725 27 C 8.707724 9.617748 9.376164 8.155206 7.068190 28 C 10.090592 11.001336 10.736285 9.493946 8.430756 29 C 10.847249 11.857693 11.719388 10.531997 9.387519 30 C 10.325623 11.435614 11.459812 10.366931 9.134058 31 C 8.970770 10.104162 10.188847 9.147711 7.883554 32 H 7.856338 8.302378 8.032845 7.270384 6.765237 33 H 9.090407 10.050057 10.099606 9.188390 8.134001 34 H 5.120946 6.012343 5.856928 4.738836 3.549832 35 H 6.800446 8.070158 8.399507 7.541862 6.166783 36 H 2.929411 4.249297 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057899 8.684974 7.412170 6.426453 42 H 11.924948 12.924539 12.757690 11.549910 10.427115 43 H 11.052800 12.215036 12.322642 11.275971 10.010502 44 H 7.097350 8.255516 8.567672 7.788496 6.551794 45 H 5.418691 6.521394 6.821674 6.100865 4.908244 46 H 6.437715 7.422973 7.300836 6.143232 4.914347 47 H 6.771942 7.925520 8.078729 7.113229 5.803307 48 H 7.827887 8.929390 8.929061 7.816115 6.534955 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826118 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649038 5.638976 6.474526 7.246104 7.254684 33 H 3.121882 3.604813 4.014633 4.035513 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993999 5.048543 4.095294 36 H 7.295114 8.312034 9.598533 10.022270 9.203342 37 H 8.338218 9.149169 10.518452 11.160988 10.515023 38 H 10.059375 10.641800 12.027390 12.854195 12.386076 39 H 8.155161 8.195959 9.481304 10.612256 10.588801 40 H 5.896994 6.131482 7.471940 8.478047 8.316516 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910840 4.965855 4.034611 45 H 3.459108 4.487517 5.711463 6.131350 5.425713 46 H 3.320583 3.653289 4.737907 5.443983 5.226280 47 H 4.006245 4.726045 5.640878 5.962962 5.409417 48 H 2.663619 3.188239 3.928231 4.239072 3.853192 31 32 33 34 35 31 C 0.000000 32 H 6.506825 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951914 4.910487 0.000000 35 H 2.824019 7.117038 4.795811 3.492952 0.000000 36 H 7.843569 8.688670 8.556275 5.241774 5.201964 37 H 9.137482 8.315069 9.275429 5.649700 6.813025 38 H 11.038942 9.057744 10.896017 7.036244 8.940051 39 H 9.446150 7.324212 9.455378 5.024250 8.080821 40 H 7.124815 6.403532 7.536321 2.762079 5.623167 41 H 3.368415 5.283123 4.149019 3.165931 4.518271 42 H 3.389596 8.032570 4.802501 6.928984 6.056088 43 H 2.135099 8.047872 4.126004 6.554352 4.566536 44 H 2.794039 5.150831 2.702177 3.633598 2.572183 45 H 4.099029 4.582077 3.798094 2.546473 3.019066 46 H 4.247928 7.379909 6.214277 2.662285 3.061599 47 H 4.429264 8.570764 6.827301 3.900318 2.516914 48 H 3.068384 7.874465 5.718095 3.756731 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309160 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815024 10.103619 7.350905 5.444928 42 H 11.085364 12.244297 13.926226 11.589044 9.497614 43 H 9.711226 11.158570 13.134053 11.550447 9.235042 44 H 6.035341 7.109095 9.065088 8.302752 6.104969 45 H 4.819073 5.519171 7.341711 6.673106 4.592431 46 H 5.809592 6.874465 8.449167 6.369751 4.033468 47 H 5.372390 6.959684 8.856042 7.531689 5.145081 48 H 6.701135 8.108010 9.919668 8.081813 5.695772 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965282 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492366 6.400426 6.061847 4.762901 4.395575 47 H 4.894384 6.878345 5.989842 4.918714 4.817700 48 H 3.550521 5.137168 4.551637 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212386446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000021 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3106. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2741 2606. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3106. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000301 -0.000001068 -0.000000823 2 9 -0.000000016 -0.000000224 -0.000000216 3 9 0.000001036 0.000001361 0.000000506 4 8 0.000000346 0.000000295 0.000000014 5 7 -0.000000592 0.000000548 0.000000311 6 7 -0.000000661 0.000000242 0.000000934 7 7 -0.000001024 0.000000849 0.000001013 8 7 -0.000000121 -0.000000378 -0.000000343 9 7 -0.000000240 -0.000000088 0.000000062 10 6 -0.000000894 0.000000605 0.000001055 11 6 -0.000000836 0.000000368 0.000000931 12 6 -0.000000360 -0.000000291 0.000000148 13 6 -0.000000057 0.000000430 0.000000022 14 6 0.000000294 -0.000000311 -0.000000428 15 6 0.000000813 -0.000000177 -0.000000521 16 6 0.000000330 -0.000000543 -0.000000451 17 6 -0.000000105 -0.000000981 -0.000000784 18 6 -0.000000013 -0.000000782 -0.000000369 19 6 0.000000023 -0.000000394 0.000000247 20 6 -0.000000145 -0.000000543 -0.000000332 21 6 -0.000000480 -0.000000730 -0.000000747 22 6 -0.000000531 -0.000000654 -0.000000245 23 6 -0.000000315 -0.000000235 -0.000000181 24 6 -0.000000007 0.000000021 -0.000000405 25 6 0.000000002 -0.000000149 -0.000000130 26 6 0.000000394 0.000000304 0.000000118 27 6 0.000000570 0.000000735 0.000000313 28 6 0.000000530 0.000001046 0.000000483 29 6 0.000000690 0.000000806 0.000000252 30 6 0.000000372 0.000000393 0.000000156 31 6 0.000000128 0.000000303 -0.000000008 32 1 -0.000000979 0.000000857 0.000001296 33 1 -0.000000584 0.000000447 0.000000810 34 1 0.000000154 0.000000099 0.000000200 35 1 0.000000142 -0.000000493 -0.000000459 36 1 -0.000000313 -0.000001358 -0.000000846 37 1 -0.000000585 -0.000001091 -0.000000536 38 1 -0.000000621 -0.000000914 -0.000000273 39 1 0.000000301 0.000000215 0.000000106 40 1 0.000000291 0.000000044 -0.000000099 41 1 0.000000616 0.000000903 0.000000359 42 1 0.000000761 0.000001002 0.000000394 43 1 0.000000304 0.000000259 0.000000056 44 1 -0.000000509 -0.000000252 0.000000090 45 1 -0.000000593 -0.000000196 0.000000193 46 1 0.000000916 0.000000078 -0.000000501 47 1 0.000000914 -0.000000392 -0.000000860 48 1 0.000000956 0.000000031 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001361 RMS 0.000000565 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 0.000000072 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 65 DE= -9.09D-12 DEPred=-1.49D-11 R= 6.12D-01 Trust test= 6.12D-01 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00272 0.00322 0.00375 0.00768 Eigenvalues --- 0.00887 0.00986 0.01427 0.01515 0.01653 Eigenvalues --- 0.01806 0.01887 0.02040 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02195 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02255 0.02263 0.02272 0.02287 0.02399 Eigenvalues --- 0.02469 0.02499 0.02777 0.03166 0.04531 Eigenvalues --- 0.04720 0.04998 0.05182 0.05442 0.05567 Eigenvalues --- 0.05622 0.06010 0.06495 0.06892 0.07142 Eigenvalues --- 0.07600 0.08339 0.08888 0.09641 0.12680 Eigenvalues --- 0.14957 0.15475 0.15828 0.15928 0.15958 Eigenvalues --- 0.15985 0.16002 0.16005 0.16008 0.16012 Eigenvalues --- 0.16016 0.16116 0.16139 0.16825 0.18834 Eigenvalues --- 0.19268 0.19738 0.21237 0.21952 0.22090 Eigenvalues --- 0.22322 0.22947 0.22989 0.23456 0.23731 Eigenvalues --- 0.23891 0.24563 0.24693 0.24924 0.24972 Eigenvalues --- 0.25067 0.25179 0.25321 0.25849 0.26836 Eigenvalues --- 0.28086 0.29320 0.30267 0.30612 0.31400 Eigenvalues --- 0.33272 0.33513 0.34239 0.34456 0.34520 Eigenvalues --- 0.34644 0.34715 0.34805 0.35186 0.35343 Eigenvalues --- 0.35423 0.35458 0.35473 0.35504 0.35515 Eigenvalues --- 0.35794 0.35979 0.35995 0.36138 0.36734 Eigenvalues --- 0.39083 0.39642 0.41288 0.42117 0.42412 Eigenvalues --- 0.43239 0.44576 0.45554 0.45562 0.46653 Eigenvalues --- 0.47004 0.47109 0.47513 0.47565 0.47969 Eigenvalues --- 0.48174 0.48778 0.49815 0.50859 0.52175 Eigenvalues --- 0.53113 0.53880 0.54800 0.56211 0.59481 Eigenvalues --- 0.63284 0.65392 1.26547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-8.02775935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29408168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49331 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D87 -3.11563 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.147486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961766 7.972972 6.685674 2 9 0 -2.018491 10.802720 2.800189 3 9 0 2.366583 9.395230 -0.054844 4 8 0 1.083382 8.432581 4.455567 5 7 0 1.115325 11.190456 5.099050 6 7 0 2.097017 10.918162 5.982091 7 7 0 2.730027 12.575672 4.579136 8 7 0 -0.484678 7.382114 6.489044 9 7 0 3.758499 4.215845 11.982162 10 6 0 3.039200 11.773560 5.629288 11 6 0 1.511127 12.175307 4.271206 12 6 0 -0.112707 10.433344 5.106645 13 6 0 -0.057028 9.194293 4.172751 14 6 0 -1.349032 8.335048 4.371635 15 6 0 -1.352160 7.108859 3.451823 16 6 0 -1.469120 7.889806 5.802127 17 6 0 -2.181889 7.279910 8.045555 18 6 0 -0.861537 7.036548 7.767929 19 6 0 2.977792 4.698273 11.269393 20 6 0 0.125557 6.445496 8.681324 21 6 0 -0.111880 6.374222 10.061052 22 6 0 0.817398 5.800612 10.912235 23 6 0 2.015276 5.290101 10.393831 24 6 0 2.267837 5.364665 9.018323 25 6 0 1.329305 5.937593 8.175084 26 6 0 0.056490 9.651385 2.723855 27 6 0 1.173937 9.306753 1.963453 28 6 0 1.281486 9.742310 0.651787 29 6 0 0.308412 10.522357 0.047124 30 6 0 -0.810994 10.873870 0.793772 31 6 0 -0.916155 10.437335 2.103754 32 1 0 3.982957 11.823889 6.155257 33 1 0 0.886111 12.564644 3.479453 34 1 0 0.931545 8.013623 5.323168 35 1 0 -2.212454 8.963219 4.133941 36 1 0 -2.731940 7.071868 8.951965 37 1 0 -1.023980 6.787182 10.479765 38 1 0 0.627671 5.752077 11.979106 39 1 0 3.196159 4.971068 8.618301 40 1 0 1.519910 5.990264 7.109029 41 1 0 1.954621 8.701589 2.407152 42 1 0 0.428277 10.844598 -0.981047 43 1 0 -1.604698 11.481723 0.373491 44 1 0 -0.937387 11.088947 4.820669 45 1 0 -0.265807 10.108325 6.137469 46 1 0 -0.463394 6.500614 3.634183 47 1 0 -2.239504 6.496775 3.633173 48 1 0 -1.354662 7.415206 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898391 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641966 4.240218 4.787181 0.000000 5 N 5.430677 3.905881 5.599206 2.832130 0.000000 6 N 5.895800 5.203386 6.231899 3.088015 1.348192 7 N 7.617011 5.371819 5.632146 4.460035 2.190068 8 N 2.554162 5.259352 7.416522 2.774405 4.358390 9 N 9.345093 12.691302 13.177745 9.032538 10.149324 10 C 7.181366 5.875932 6.198243 4.045366 2.079052 11 C 6.595153 4.062769 5.212997 3.771597 1.346074 12 C 4.082144 3.014663 5.819409 2.420244 1.442685 13 C 4.030373 2.884146 4.877174 1.400259 2.493413 14 C 2.843727 3.001170 5.875670 2.435815 3.841294 15 C 3.714204 3.809623 5.599397 2.948153 5.045916 16 C 1.736538 4.218828 7.161217 2.936511 4.250643 17 C 1.714008 6.320662 9.527835 4.987852 5.903040 18 C 2.541482 6.340429 8.785210 4.086975 5.318444 19 C 8.186116 11.573873 12.274906 7.997629 9.148243 20 C 3.980876 7.626932 9.489139 4.766860 6.027186 21 C 4.697982 8.715898 10.844381 6.089906 7.023076 22 C 6.071660 9.943272 11.644659 6.977577 7.932988 23 C 6.761596 10.213895 11.231665 6.782815 7.978646 24 C 6.292319 9.306462 9.928624 5.624392 7.115393 25 C 4.977389 7.985405 8.986819 4.485560 6.091004 26 C 5.255754 2.374225 3.622611 2.353469 3.021824 27 C 6.417350 3.623484 2.346008 2.642539 3.658380 28 C 7.585745 4.077983 1.340607 4.027825 4.680052 29 C 7.827118 3.615583 2.348804 4.939849 5.159401 30 C 6.910537 2.342822 3.606040 4.791377 4.727193 31 C 5.590313 1.354131 4.064713 3.680789 3.696742 32 H 7.958648 6.951018 6.861225 4.774667 3.120917 33 H 6.794811 3.464461 4.972749 4.250372 2.136359 34 H 4.125039 4.779874 5.735083 0.975352 3.190026 35 H 2.837851 2.280412 6.220943 3.353738 4.118997 36 H 2.449671 7.229981 10.607335 6.051927 6.827091 37 H 4.422244 8.722929 11.369952 6.590848 7.274444 38 H 6.770293 10.805724 12.693003 7.999776 8.783446 39 H 7.118042 9.749419 9.771635 5.811562 7.442834 40 H 4.918921 7.365196 7.976949 3.632675 5.589785 41 H 6.558010 4.511634 2.590806 2.242192 3.761009 42 H 8.860996 4.504017 2.591438 5.983625 6.128559 43 H 7.348239 2.553650 4.506439 5.760762 5.460244 44 H 4.157602 2.309340 6.128256 3.357542 2.073989 45 H 3.482593 3.832953 6.766293 2.730792 2.038835 46 H 4.209667 4.649944 5.476905 2.607621 5.160698 47 H 3.466783 4.391340 6.574081 3.932588 5.952673 48 H 4.608280 3.474733 4.879400 3.345543 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407469 6.399619 0.000000 9 N 9.147809 11.213797 7.629165 0.000000 10 C 1.320563 1.357126 5.695762 9.899265 0.000000 11 C 2.202455 1.319405 5.645949 11.307632 2.083457 12 C 2.425765 3.598468 3.370370 10.045708 3.464658 13 C 3.299294 4.400744 2.971883 10.016491 4.284944 14 C 4.597966 5.887671 2.477622 10.048622 5.715036 15 C 5.727989 6.915282 3.170474 10.356401 6.766449 16 C 4.681950 6.409827 1.303354 8.889253 5.953014 17 C 5.983627 8.011747 2.305146 7.757162 7.300070 18 C 5.197036 7.331414 1.377311 6.860091 6.498370 19 C 8.210867 10.338005 6.484091 1.162016 9.048439 20 C 5.583659 7.822421 2.460839 5.391209 6.796507 21 C 6.493422 8.751332 3.730156 4.830020 7.663073 22 C 7.220323 9.469305 4.874543 3.508034 8.277805 23 C 7.151587 9.348855 5.086615 2.591457 8.110766 24 C 6.331604 8.480485 4.247787 3.510869 7.290713 25 C 5.495877 7.678344 2.867038 4.833140 6.592673 26 C 4.047786 4.375080 4.429345 11.356329 4.673513 27 C 4.426982 4.466436 5.190011 11.531341 4.796112 28 C 5.519045 5.054728 6.539375 12.847365 5.656063 29 C 6.211248 5.533485 7.210302 13.932707 6.339027 30 C 5.947868 5.455634 6.688420 13.798175 6.246251 31 C 4.934764 4.898433 5.362025 12.575462 5.464405 32 H 2.099309 2.149225 6.308767 9.585694 1.081598 33 H 3.231160 2.146963 6.147790 12.257615 3.143788 34 H 3.198257 4.959880 1.940041 8.170495 4.321232 35 H 5.080256 6.138089 3.321387 10.944606 6.141169 36 H 6.850763 8.902055 3.348495 7.711340 8.151819 37 H 6.858184 9.078359 4.070705 5.633922 8.056086 38 H 8.050565 10.283039 5.833962 3.487421 9.077109 39 H 6.597397 8.623349 4.888297 3.493157 7.431873 40 H 5.087948 7.157677 2.517936 5.648652 6.159902 41 H 4.208759 4.508579 4.934880 10.726448 4.582082 42 H 7.160684 6.261813 8.283994 14.935713 7.167735 43 H 6.743640 6.137916 7.447229 14.707756 7.019569 44 H 3.253564 3.964671 4.090114 10.980795 4.115314 45 H 2.502582 4.182252 2.757487 9.223708 3.735550 46 H 5.619884 6.928001 2.987930 9.629813 6.637211 47 H 6.623555 7.908481 3.466878 10.530162 7.726167 48 H 6.082398 6.931897 4.177888 11.320029 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369755 1.552580 0.000000 14 C 4.789382 2.543930 1.564331 0.000000 15 C 5.876962 3.914955 2.558542 1.532841 0.000000 16 C 5.439771 2.965322 2.520031 1.502987 2.479413 17 C 7.200624 4.781512 4.814407 3.912117 4.671197 18 C 6.653078 4.379658 4.269473 3.668592 4.344503 19 C 10.345615 8.967814 8.932337 8.917768 9.256014 20 C 7.362043 5.360786 5.283602 4.931352 5.474612 21 C 8.355180 6.404890 6.529004 6.143683 6.764605 22 C 9.231536 7.485465 7.596206 7.341405 7.878848 23 C 9.227500 7.676952 7.631448 7.540365 7.927104 24 C 8.336220 6.830792 6.599289 6.595197 6.865312 25 C 7.360869 5.630852 5.342909 5.233306 5.556195 26 C 3.298552 2.513518 1.523522 2.534446 2.996442 27 C 3.697030 3.578312 2.531585 3.620625 3.664307 28 C 4.367196 4.718799 3.806459 4.768363 4.659545 29 C 4.692722 5.077796 4.349494 5.121800 5.099161 30 C 4.379330 4.391189 3.847979 4.419978 4.640409 31 C 3.689186 3.108520 2.562030 3.122543 3.617477 32 H 3.127792 4.450581 5.212158 6.616904 7.616005 33 H 1.081251 2.861439 3.567835 4.866347 5.897136 34 H 4.331529 2.644313 1.922164 2.491938 3.088015 35 H 4.919492 2.741598 2.168124 1.093890 2.155003 36 H 8.121466 5.739895 5.873733 4.948483 5.670690 37 H 8.602607 6.557083 6.819648 6.309580 7.042950 38 H 10.072243 8.348241 8.559021 8.273614 8.858619 39 H 8.581237 7.288126 6.941309 7.071725 7.207625 40 H 6.805003 5.139644 4.623231 4.606752 4.782802 41 H 3.967127 3.815767 2.721549 3.861045 3.816140 42 H 5.525352 6.125503 5.433292 6.173158 6.064325 43 H 5.038016 5.072266 4.697019 5.094319 5.353675 44 H 2.734466 1.091648 2.187360 2.820469 4.229287 45 H 3.303460 1.091639 2.176962 2.726913 4.170090 46 H 6.042075 4.213963 2.776885 2.166411 1.092301 47 H 6.835206 4.710728 3.511545 2.171984 1.093121 48 H 5.861908 4.238157 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609106 5.698089 0.000000 20 C 3.594273 2.534710 1.469009 4.229200 0.000000 21 C 4.719908 3.027777 2.501814 3.716849 1.401822 22 C 5.975458 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204799 4.268664 1.429442 2.799760 24 C 5.539413 4.941103 3.761869 2.452637 2.423041 25 C 4.156108 3.761259 2.484605 3.718625 1.401161 26 C 3.860882 6.241372 5.755243 10.300171 6.765643 27 C 4.871233 7.236134 6.556594 10.540043 7.376699 28 C 6.125652 8.527965 7.909056 11.876587 8.756633 29 C 6.573432 8.982759 8.551636 12.922262 9.550060 30 C 5.866974 8.208792 7.960305 12.737014 9.094014 31 C 4.524781 6.846636 6.606906 11.493850 7.764301 32 H 6.732522 7.888365 6.999176 8.828315 7.084325 33 H 5.726783 7.628259 7.211460 11.266681 8.067335 34 H 2.451107 4.200381 3.185385 7.108886 3.792869 35 H 2.118398 4.258544 4.329308 9.800158 5.699467 36 H 3.490733 1.080471 2.213955 6.603443 2.937836 37 H 4.826409 2.740239 2.728117 4.582710 2.161614 38 H 6.864509 5.069587 4.647754 2.671565 3.407097 39 H 6.181804 5.880662 4.631872 2.674021 3.406832 40 H 3.774990 4.030333 2.683309 4.593831 2.150248 41 H 4.889463 7.136069 6.280210 9.778176 6.913802 42 H 7.638218 10.049852 9.628575 13.940969 10.620977 43 H 6.510786 8.766354 8.659652 13.628465 9.868001 44 H 3.388289 5.143680 5.011391 9.887132 6.131570 45 H 2.546025 3.913067 3.528329 8.131804 4.476682 46 H 2.764294 4.797992 4.187314 8.566599 5.081686 47 H 2.690426 4.481712 4.391624 9.421605 5.574942 48 H 3.434132 5.704599 5.400959 10.235576 6.523060 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401527 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413407 2.787976 2.410942 1.385692 0.000000 26 C 8.037574 9.080584 9.038040 7.930091 6.717753 27 C 8.707708 9.617737 9.376173 8.155236 7.068221 28 C 10.090577 11.001325 10.736295 9.493976 8.430786 29 C 10.847231 11.857681 11.719395 10.532025 9.387546 30 C 10.325602 11.435598 11.459817 10.366956 9.134083 31 C 8.970748 10.104145 10.188850 9.147735 7.883578 32 H 7.856322 8.302378 8.032911 7.270514 6.765357 33 H 9.090366 10.050031 10.099635 9.188469 8.134075 34 H 5.120929 6.012331 5.856934 4.738864 3.549865 35 H 6.800438 8.070153 8.399507 7.541869 6.166790 36 H 2.929419 4.249300 5.271597 5.283628 4.287637 37 H 1.085257 2.133313 3.389058 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262520 9.057891 8.684985 7.412203 6.426487 42 H 11.924931 12.924527 12.757698 11.549938 10.427142 43 H 11.052778 12.215019 12.322646 11.275994 10.010524 44 H 7.097303 8.255480 8.567670 7.788528 6.551827 45 H 5.418645 6.521358 6.821674 6.100901 4.908285 46 H 6.437715 7.422970 7.300821 6.143205 4.914320 47 H 6.771959 7.925531 8.078720 7.113202 5.803278 48 H 7.827887 8.929388 8.929050 7.816097 6.534938 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380416 2.724132 2.395103 1.384801 32 H 5.649021 5.638954 6.474496 7.246072 7.254655 33 H 3.121903 3.604852 4.014671 4.035536 3.598856 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758627 4.036914 4.993996 5.048539 4.095290 36 H 7.295108 8.312033 9.598532 10.022266 9.203334 37 H 8.338178 9.149134 10.518417 11.160950 10.514981 38 H 10.059349 10.641778 12.027368 12.854170 12.386049 39 H 8.155206 8.196009 9.481354 10.612303 10.588843 40 H 5.897046 6.131537 7.471992 8.478095 8.316561 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729653 3.974618 4.910846 4.965860 4.034616 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320592 3.653301 4.737920 5.443996 5.226292 47 H 4.006246 4.726046 5.640880 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239076 3.853199 31 32 33 34 35 31 C 0.000000 32 H 6.506805 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951931 4.910514 0.000000 35 H 2.824016 7.117041 4.795803 3.492953 0.000000 36 H 7.843560 8.688678 8.556242 5.241774 5.201965 37 H 9.137439 8.314999 9.275338 5.649666 6.813009 38 H 11.038913 9.057707 10.895961 7.036223 8.940042 39 H 9.446191 7.324398 9.455501 5.024294 8.080833 40 H 7.124860 6.403707 7.536445 2.762147 5.623180 41 H 3.368414 5.283105 4.149065 3.165933 4.518270 42 H 3.389596 8.032534 4.802523 6.928985 6.056084 43 H 2.135099 8.047843 4.125996 6.554353 4.566531 44 H 2.794043 5.150830 2.702164 3.633597 2.572180 45 H 4.099031 4.582082 3.798088 2.546471 3.019078 46 H 4.247937 7.379913 6.214303 2.662277 3.061599 47 H 4.429264 8.570769 6.827308 3.900316 2.516912 48 H 3.068391 7.874454 5.718111 3.756721 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309187 0.000000 38 H 4.710883 2.459150 0.000000 39 H 6.298179 4.957105 4.301408 0.000000 40 H 4.758625 4.297478 4.956861 2.475172 0.000000 41 H 8.213064 8.814993 10.103599 7.350958 5.444989 42 H 11.085360 12.244260 13.926202 11.589091 9.497661 43 H 9.711216 11.158527 13.134024 11.550487 9.235083 44 H 6.035309 7.109012 9.065032 8.302811 6.105037 45 H 4.819053 5.519089 7.341656 6.673167 4.592509 46 H 5.809599 6.874472 8.449170 6.369716 4.033424 47 H 5.372409 6.959717 8.856064 7.531648 5.145029 48 H 6.701146 8.108015 9.919669 8.081789 5.695745 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459625 5.965288 4.514085 0.000000 45 H 4.563384 7.190072 6.074726 1.773867 0.000000 46 H 3.492377 6.400440 6.061858 4.762900 4.395573 47 H 4.894386 6.878346 5.989842 4.918709 4.817704 48 H 3.550515 5.137172 4.551645 4.417716 4.731352 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311367 0.0724230 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0206816903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000029 0.000012 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3146 1632. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3146. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2322 2116. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000297 -0.000001140 -0.000000673 2 9 -0.000000035 -0.000000214 -0.000000215 3 9 0.000001037 0.000001344 0.000000489 4 8 0.000000594 0.000000438 -0.000000366 5 7 -0.000000966 0.000000284 0.000000794 6 7 -0.000000762 0.000000649 0.000000531 7 7 -0.000000363 0.000000835 0.000001315 8 7 -0.000000216 -0.000000213 -0.000000681 9 7 -0.000000381 -0.000000011 -0.000000064 10 6 -0.000000796 0.000000664 0.000001098 11 6 -0.000001063 -0.000000057 0.000000888 12 6 -0.000000114 -0.000000245 -0.000000024 13 6 -0.000000257 0.000000573 -0.000000050 14 6 0.000000317 -0.000000404 -0.000000581 15 6 0.000000775 -0.000000167 -0.000000438 16 6 0.000000504 -0.000000625 -0.000000280 17 6 -0.000000290 -0.000000892 -0.000000884 18 6 -0.000000072 -0.000000779 -0.000000309 19 6 -0.000000131 -0.000000262 0.000000091 20 6 -0.000000124 -0.000000552 -0.000000330 21 6 -0.000000394 -0.000000894 -0.000000499 22 6 -0.000000207 -0.000000833 -0.000000439 23 6 -0.000000326 -0.000000263 -0.000000024 24 6 0.000000043 -0.000000027 0.000000120 25 6 0.000000088 -0.000000072 -0.000000220 26 6 0.000000452 0.000000146 0.000000148 27 6 0.000000485 0.000000751 0.000000433 28 6 0.000000499 0.000001094 0.000000497 29 6 0.000000820 0.000000715 0.000000207 30 6 0.000000302 0.000000424 0.000000215 31 6 0.000000135 0.000000337 0.000000052 32 1 -0.000001008 0.000000887 0.000001262 33 1 -0.000000728 0.000000569 0.000000624 34 1 0.000000073 -0.000000058 0.000000538 35 1 0.000000133 -0.000000425 -0.000000437 36 1 -0.000000341 -0.000001331 -0.000000882 37 1 -0.000000626 -0.000001160 -0.000000556 38 1 -0.000000641 -0.000000949 -0.000000424 39 1 0.000000263 0.000000311 0.000000093 40 1 0.000000327 0.000000085 -0.000000150 41 1 0.000000611 0.000000889 0.000000372 42 1 0.000000761 0.000001010 0.000000380 43 1 0.000000284 0.000000281 0.000000035 44 1 -0.000000591 -0.000000208 0.000000104 45 1 -0.000000556 -0.000000237 0.000000131 46 1 0.000000925 0.000000101 -0.000000518 47 1 0.000000905 -0.000000418 -0.000000869 48 1 0.000000951 0.000000048 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001344 RMS 0.000000580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000093 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 66 DE= 4.55D-13 DEPred=-3.15D-11 R=-1.44D-02 Trust test=-1.44D-02 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00220 0.00280 0.00306 0.00359 0.00770 Eigenvalues --- 0.00870 0.00993 0.01371 0.01538 0.01648 Eigenvalues --- 0.01805 0.01887 0.02039 0.02073 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02185 0.02194 Eigenvalues --- 0.02208 0.02214 0.02220 0.02235 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02285 0.02402 Eigenvalues --- 0.02442 0.02494 0.02775 0.03144 0.04389 Eigenvalues --- 0.04708 0.04863 0.05184 0.05458 0.05570 Eigenvalues --- 0.05617 0.06060 0.06511 0.06923 0.07319 Eigenvalues --- 0.07721 0.08335 0.08882 0.09609 0.12682 Eigenvalues --- 0.14953 0.15513 0.15738 0.15927 0.15979 Eigenvalues --- 0.15984 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16024 0.16118 0.16135 0.16798 0.18899 Eigenvalues --- 0.19251 0.19774 0.21204 0.21673 0.21978 Eigenvalues --- 0.22275 0.22919 0.23032 0.23437 0.23749 Eigenvalues --- 0.23877 0.24399 0.24712 0.24930 0.24984 Eigenvalues --- 0.25074 0.25124 0.25331 0.25844 0.26703 Eigenvalues --- 0.28032 0.29321 0.30290 0.30614 0.31614 Eigenvalues --- 0.33301 0.33435 0.34174 0.34473 0.34518 Eigenvalues --- 0.34596 0.34717 0.34804 0.35261 0.35347 Eigenvalues --- 0.35423 0.35463 0.35473 0.35505 0.35520 Eigenvalues --- 0.35790 0.35981 0.36049 0.36175 0.36762 Eigenvalues --- 0.39044 0.39637 0.41188 0.42077 0.42449 Eigenvalues --- 0.43141 0.44417 0.45126 0.45563 0.46615 Eigenvalues --- 0.46980 0.47077 0.47565 0.47689 0.47928 Eigenvalues --- 0.48180 0.48926 0.49701 0.51038 0.51759 Eigenvalues --- 0.52948 0.53863 0.54776 0.56326 0.59523 Eigenvalues --- 0.63417 0.65565 1.26557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.11716117D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50701 0.49299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 0.00000 -0.00000 2.56460 R12 2.49331 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 -0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 -0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 -0.00000 0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 -0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 -0.00000 0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 0.00000 0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 0.00000 1.90339 A17 1.85522 -0.00000 -0.00000 0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 -0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 0.00000 1.92806 A29 1.88479 0.00000 -0.00000 0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 -0.00000 0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 -0.00000 0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 -0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 -0.00000 0.00000 -0.00000 1.89058 A39 1.98202 0.00000 -0.00000 -0.00000 -0.00000 1.98202 A40 2.13975 0.00000 -0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 -0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 -0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 -0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 -0.00000 0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 -0.00000 -0.00000 0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 -0.00000 0.00000 2.08135 A65 2.09364 0.00000 -0.00000 0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 -0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 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D115 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 -0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.928849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972969 6.685675 2 9 0 -2.018491 10.802725 2.800187 3 9 0 2.366580 9.395221 -0.054843 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115330 11.190450 5.099052 6 7 0 2.097017 10.918153 5.982097 7 7 0 2.730047 12.575646 4.579131 8 7 0 -0.484682 7.382120 6.489046 9 7 0 3.758511 4.215863 11.982158 10 6 0 3.039210 11.773539 5.629290 11 6 0 1.511144 12.175290 4.271202 12 6 0 -0.112707 10.433345 5.106644 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349038 8.335053 4.371638 15 6 0 -1.352172 7.108865 3.451825 16 6 0 -1.469125 7.889810 5.802130 17 6 0 -2.181893 7.279907 8.045556 18 6 0 -0.861540 7.036549 7.767930 19 6 0 2.977801 4.698287 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111896 6.374190 10.061047 22 6 0 0.817385 5.800583 10.912230 23 6 0 2.015282 5.290112 10.393830 24 6 0 2.267857 5.364710 9.018327 25 6 0 1.329321 5.937635 8.175088 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173933 9.306748 1.963453 28 6 0 1.281484 9.742305 0.651788 29 6 0 0.308413 10.522354 0.047124 30 6 0 -0.810993 10.873872 0.793771 31 6 0 -0.916155 10.437337 2.103753 32 1 0 3.982965 11.823863 6.155262 33 1 0 0.886134 12.564629 3.479443 34 1 0 0.931538 8.013623 5.323169 35 1 0 -2.212459 8.963226 4.133946 36 1 0 -2.731945 7.071864 8.951965 37 1 0 -1.024011 6.787117 10.479760 38 1 0 0.627646 5.752021 11.979097 39 1 0 3.196193 4.971144 8.618308 40 1 0 1.519939 5.990332 7.109037 41 1 0 1.954615 8.701583 2.407153 42 1 0 0.428279 10.844595 -0.981048 43 1 0 -1.604694 11.481726 0.373489 44 1 0 -0.937383 11.088953 4.820666 45 1 0 -0.265811 10.108329 6.137469 46 1 0 -0.463406 6.500619 3.634180 47 1 0 -2.239516 6.496781 3.633178 48 1 0 -1.354679 7.415213 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430683 3.905886 5.599206 2.832128 0.000000 6 N 5.895802 5.203391 6.231904 3.088016 1.348193 7 N 7.617019 5.371825 5.632134 4.460022 2.190068 8 N 2.554162 5.259353 7.416519 2.774403 4.358383 9 N 9.345095 12.691301 13.177732 9.032532 10.149307 10 C 7.181370 5.875937 6.198242 4.045359 2.079053 11 C 6.595162 4.062775 5.212985 3.771586 1.346074 12 C 4.082152 3.014664 5.819408 2.420244 1.442685 13 C 4.030377 2.884147 4.877173 1.400260 2.493413 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714199 3.809622 5.599398 2.948154 5.045915 16 C 1.736539 4.218832 7.161216 2.936510 4.250641 17 C 1.714008 6.320668 9.527834 4.987852 5.903043 18 C 2.541483 6.340433 8.785208 4.086974 5.318442 19 C 8.186118 11.573872 12.274895 7.997623 9.148227 20 C 3.980877 7.626935 9.489134 4.766858 6.027179 21 C 4.697982 8.715912 10.844386 6.089915 7.023094 22 C 6.071661 9.943282 11.644660 6.977583 7.932999 23 C 6.761598 10.213895 11.231656 6.782811 7.978633 24 C 6.292321 9.306452 9.928603 5.624375 7.115355 25 C 4.977392 7.985394 8.986800 4.485541 6.090966 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417352 3.623484 2.346008 2.642537 3.658380 28 C 7.585748 4.077983 1.340607 4.027823 4.680053 29 C 7.827122 3.615584 2.348804 4.939848 5.159404 30 C 6.910544 2.342822 3.606040 4.791376 4.727196 31 C 5.590319 1.354131 4.064713 3.680789 3.696745 32 H 7.958650 6.951023 6.861225 4.774661 3.120917 33 H 6.794825 3.464468 4.972731 4.250360 2.136359 34 H 4.125039 4.779875 5.735082 0.975353 3.190022 35 H 2.837852 2.280415 6.220946 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051927 6.827094 37 H 4.422244 8.722954 11.369967 6.590867 7.274485 38 H 6.770293 10.805742 12.693010 7.999787 8.783472 39 H 7.118045 9.749400 9.771605 5.811535 7.442776 40 H 4.918925 7.365175 7.976919 3.632638 5.589720 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861000 4.504017 2.591438 5.983623 6.128562 43 H 7.348246 2.553650 4.506439 5.760762 5.460248 44 H 4.157616 2.309341 6.128252 3.357542 2.073989 45 H 3.482600 3.832952 6.766293 2.730795 2.038835 46 H 4.209664 4.649941 5.476900 2.607620 5.160695 47 H 3.466774 4.391341 6.574083 3.932588 5.952672 48 H 4.608275 3.474729 4.879404 3.345547 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407459 6.399608 0.000000 9 N 9.147786 11.213765 7.629165 0.000000 10 C 1.320563 1.357126 5.695750 9.899232 0.000000 11 C 2.202454 1.319406 5.645940 11.307608 2.083457 12 C 2.425765 3.598468 3.370368 10.045701 3.464658 13 C 3.299295 4.400739 2.971882 10.016486 4.284942 14 C 4.597965 5.887667 2.477622 10.048622 5.715033 15 C 5.727989 6.915276 3.170476 10.356406 6.766445 16 C 4.681945 6.409823 1.303353 8.889253 5.953008 17 C 5.983625 8.011748 2.305145 7.757165 7.300068 18 C 5.197029 7.331408 1.377311 6.860092 6.498362 19 C 8.210845 10.337975 6.484091 1.162016 9.048408 20 C 5.583647 7.822408 2.460840 5.391210 6.796492 21 C 6.493437 8.751349 3.730159 4.830020 7.663088 22 C 7.220332 9.469313 4.874546 3.508035 8.277812 23 C 7.151567 9.348830 5.086615 2.591457 8.110740 24 C 6.331556 8.480429 4.247784 3.510869 7.290654 25 C 5.495828 7.678290 2.867034 4.833140 6.592616 26 C 4.047790 4.375075 4.429344 11.356322 4.673514 27 C 4.426986 4.466426 5.190009 11.531332 4.796111 28 C 5.519050 5.054720 6.539373 12.847355 5.656063 29 C 6.211254 5.533481 7.210301 13.932698 6.339030 30 C 5.947874 5.455635 6.688420 13.798168 6.246255 31 C 4.934769 4.898434 5.362026 12.575458 5.464408 32 H 2.099310 2.149225 6.308754 9.585654 1.081598 33 H 3.231160 2.146963 6.147784 12.257594 3.143788 34 H 3.198253 4.959867 1.940038 8.170490 4.321222 35 H 5.080254 6.138089 3.321387 10.944606 6.141168 36 H 6.850761 8.902059 3.348495 7.711344 8.151818 37 H 6.858224 9.078405 4.070712 5.633921 8.056129 38 H 8.050589 10.283066 5.833966 3.487421 9.077135 39 H 6.597326 8.623264 4.888292 3.493157 7.431786 40 H 5.087871 7.157594 2.517929 5.648651 6.159815 41 H 4.208763 4.508564 4.934876 10.726437 4.582077 42 H 7.160690 6.261810 8.283993 14.935704 7.167738 43 H 6.743646 6.137920 7.447230 14.707751 7.019575 44 H 3.253563 3.964674 4.090115 10.980791 4.115315 45 H 2.502581 4.182253 2.757486 9.223704 3.735550 46 H 5.619883 6.927989 2.987936 9.629821 6.637204 47 H 6.623554 7.908476 3.466879 10.530166 7.726162 48 H 6.082401 6.931893 4.177890 11.320035 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520032 1.502987 2.479412 17 C 7.200628 4.781517 4.814408 3.912116 4.671194 18 C 6.653074 4.379660 4.269474 3.668593 4.344504 19 C 10.345593 8.967807 8.932334 8.917769 9.256019 20 C 7.362033 5.360786 5.283601 4.931353 5.474614 21 C 8.355198 6.404909 6.529015 6.143687 6.764603 22 C 9.231546 7.485478 7.596214 7.341409 7.878847 23 C 9.227481 7.676947 7.631445 7.540366 7.927108 24 C 8.336174 6.830769 6.599275 6.595194 6.865321 25 C 7.360824 5.630826 5.342893 5.233303 5.556204 26 C 3.298547 2.513518 1.523521 2.534446 2.996442 27 C 3.697018 3.578311 2.531584 3.620625 3.664307 28 C 4.367187 4.718797 3.806458 4.768363 4.659545 29 C 4.692717 5.077796 4.349494 5.121802 5.099161 30 C 4.379330 4.391189 3.847979 4.419980 4.640409 31 C 3.689186 3.108520 2.562031 3.122545 3.617477 32 H 3.127792 4.450581 5.212156 6.616901 7.616001 33 H 1.081251 2.861439 3.567828 4.866346 5.897130 34 H 4.331518 2.644312 1.922165 2.491938 3.088017 35 H 4.919493 2.741596 2.168124 1.093890 2.155003 36 H 8.121472 5.739901 5.873734 4.948482 5.670686 37 H 8.602651 6.557120 6.819670 6.309588 7.042945 38 H 10.072269 8.348265 8.559035 8.273619 8.858616 39 H 8.581168 7.288089 6.941286 7.071719 7.207637 40 H 6.804931 5.139599 4.623201 4.606745 4.782817 41 H 3.967113 3.815766 2.721548 3.861045 3.816141 42 H 5.525348 6.125503 5.433292 6.173160 6.064326 43 H 5.038019 5.072266 4.697019 5.094321 5.353675 44 H 2.734469 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042064 4.213962 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799761 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236133 6.556593 10.540034 7.376695 28 C 6.125652 8.527965 7.909055 11.876578 8.756629 29 C 6.573433 8.982761 8.551636 12.922255 9.550058 30 C 5.866977 8.208795 7.960307 12.737009 9.094014 31 C 4.524783 6.846640 6.606909 11.493846 7.764301 32 H 6.732516 7.888361 6.999165 8.828279 7.084307 33 H 5.726784 7.628267 7.211460 11.266662 8.067329 34 H 2.451105 4.200379 3.185383 7.108881 3.792865 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603448 2.937838 37 H 4.826415 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407098 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889461 7.136066 6.280207 9.778166 6.913797 42 H 7.638219 10.049854 9.628576 13.940961 10.620975 43 H 6.510789 8.766359 8.659656 13.628462 9.868002 44 H 3.388294 5.143691 5.011397 9.887129 6.131573 45 H 2.546025 3.913073 3.528332 8.131801 4.476683 46 H 2.764295 4.797992 4.187318 8.566607 5.081691 47 H 2.690424 4.481706 4.391623 9.421610 5.574942 48 H 3.434131 5.704596 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038036 7.930076 6.717737 27 C 8.707714 9.617740 9.376166 8.155218 7.068202 28 C 10.090583 11.001329 10.736287 9.493958 8.430768 29 C 10.847239 11.857686 11.719390 10.532008 9.387530 30 C 10.325613 11.435606 11.459814 10.366942 9.134069 31 C 8.970760 10.104154 10.188848 9.147721 7.883565 32 H 7.856335 8.302382 8.032879 7.270447 6.765295 33 H 9.090386 10.050043 10.099620 9.188428 8.134036 34 H 5.120936 6.012336 5.856929 4.738848 3.549846 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271601 5.283635 4.287645 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872142 3.407165 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143868 1.084241 41 H 8.262525 9.057893 8.684977 7.412183 6.426467 42 H 11.924939 12.924532 12.757692 11.549921 10.427126 43 H 11.052790 12.215028 12.322643 11.275981 10.010512 44 H 7.097325 8.255497 8.567669 7.788509 6.551807 45 H 5.418667 6.521375 6.821672 6.100880 4.908261 46 H 6.437715 7.422971 7.300828 6.143218 4.914334 47 H 6.771950 7.925525 8.078724 7.113215 5.803292 48 H 7.827887 8.929389 8.929055 7.816105 6.534946 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649022 5.638953 6.474497 7.246076 7.254661 33 H 3.121894 3.604836 4.014655 4.035526 3.598852 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295110 8.312033 9.598532 10.022268 9.203339 37 H 8.338199 9.149151 10.518435 11.160970 10.515004 38 H 10.059362 10.641787 12.027377 12.854182 12.386063 39 H 8.155181 8.195980 9.481325 10.612276 10.588820 40 H 5.897017 6.131506 7.471963 8.478068 8.316536 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965858 4.034614 45 H 3.459109 4.487516 5.711461 6.131350 5.425715 46 H 3.320588 3.653296 4.737914 5.443990 5.226287 47 H 4.006247 4.726048 5.640882 5.962966 5.409420 48 H 2.663621 3.188241 3.928234 4.239077 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506809 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951921 4.910503 0.000000 35 H 2.824020 7.117039 4.795806 3.492953 0.000000 36 H 7.843565 8.688675 8.556252 5.241773 5.201964 37 H 9.137462 8.315041 9.275383 5.649683 6.813018 38 H 11.038928 9.057731 10.895988 7.036233 8.940047 39 H 9.446168 7.324300 9.455438 5.024269 8.080826 40 H 7.124835 6.403614 7.536381 2.762109 5.623172 41 H 3.368415 5.283101 4.149046 3.165931 4.518271 42 H 3.389596 8.032539 4.802513 6.928984 6.056088 43 H 2.135099 8.047850 4.125997 6.554353 4.566536 44 H 2.794041 5.150832 2.702167 3.633597 2.572181 45 H 4.099031 4.582082 3.798090 2.546473 3.019073 46 H 4.247933 7.379906 6.214292 2.662280 3.061599 47 H 4.429267 8.570764 6.827305 3.900316 2.516913 48 H 3.068389 7.874455 5.718105 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309172 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758636 4.297478 4.956860 2.475171 0.000000 41 H 8.213062 8.815008 10.103607 7.350927 5.444955 42 H 11.085363 12.244279 13.926213 11.589064 9.497634 43 H 9.711222 11.158550 13.134040 11.550464 9.235060 44 H 6.035320 7.109053 9.065060 8.302778 6.104998 45 H 4.819058 5.519131 7.341683 6.673133 4.592466 46 H 5.809598 6.874469 8.449168 6.369733 4.033446 47 H 5.372402 6.959701 8.856052 7.531668 5.145055 48 H 6.701142 8.108013 9.919668 8.081800 5.695758 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965285 4.514084 0.000000 45 H 4.563385 7.190071 6.074725 1.773867 0.000000 46 H 3.492372 6.400434 6.061854 4.762900 4.395574 47 H 4.894387 6.878349 5.989845 4.918711 4.817703 48 H 3.550520 5.137173 4.551643 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212180192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000014 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000067 -0.000001038 -0.000000816 2 9 -0.000000012 -0.000000218 -0.000000149 3 9 0.000000923 0.000001385 0.000000582 4 8 0.000000199 0.000000363 0.000000197 5 7 -0.000000558 0.000000307 0.000000541 6 7 -0.000000737 0.000000353 0.000000764 7 7 -0.000001008 0.000000773 0.000001044 8 7 0.000000119 -0.000000399 -0.000000267 9 7 -0.000000219 -0.000000130 0.000000111 10 6 -0.000000890 0.000000645 0.000001154 11 6 -0.000000658 0.000000557 0.000000761 12 6 -0.000000491 -0.000000020 0.000000217 13 6 0.000000174 -0.000000026 0.000000036 14 6 0.000000262 -0.000000272 -0.000000360 15 6 0.000000799 -0.000000130 -0.000000595 16 6 -0.000000017 -0.000000489 -0.000000538 17 6 -0.000000178 -0.000001092 -0.000000719 18 6 -0.000000085 -0.000000665 -0.000000472 19 6 -0.000000324 -0.000000122 -0.000000112 20 6 -0.000000135 -0.000000543 -0.000000417 21 6 -0.000000398 -0.000000825 -0.000000406 22 6 -0.000000449 -0.000000702 -0.000000298 23 6 -0.000000155 -0.000000334 -0.000000172 24 6 0.000000068 -0.000000041 -0.000000053 25 6 0.000000104 -0.000000165 -0.000000135 26 6 0.000000253 0.000000373 0.000000099 27 6 0.000000542 0.000000757 0.000000296 28 6 0.000000766 0.000000958 0.000000364 29 6 0.000000592 0.000000838 0.000000311 30 6 0.000000369 0.000000415 0.000000122 31 6 0.000000200 0.000000171 0.000000031 32 1 -0.000001002 0.000000859 0.000001292 33 1 -0.000000609 0.000000419 0.000000779 34 1 0.000000169 0.000000213 -0.000000016 35 1 0.000000178 -0.000000465 -0.000000479 36 1 -0.000000384 -0.000001341 -0.000000874 37 1 -0.000000616 -0.000001125 -0.000000547 38 1 -0.000000662 -0.000000917 -0.000000367 39 1 0.000000241 0.000000275 0.000000070 40 1 0.000000321 0.000000051 -0.000000131 41 1 0.000000598 0.000000894 0.000000375 42 1 0.000000764 0.000001012 0.000000368 43 1 0.000000313 0.000000264 0.000000037 44 1 -0.000000541 -0.000000238 0.000000135 45 1 -0.000000554 -0.000000279 0.000000102 46 1 0.000000924 0.000000068 -0.000000474 47 1 0.000000929 -0.000000397 -0.000000859 48 1 0.000000940 0.000000021 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000019 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 67 DE= 6.37D-12 DEPred=-2.93D-11 R=-2.17D-01 Trust test=-2.17D-01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00230 0.00270 0.00311 0.00363 0.00768 Eigenvalues --- 0.00869 0.00986 0.01424 0.01526 0.01650 Eigenvalues --- 0.01805 0.01886 0.02039 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02195 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02255 0.02263 0.02272 0.02288 0.02403 Eigenvalues --- 0.02463 0.02498 0.02775 0.03156 0.04505 Eigenvalues --- 0.04729 0.04904 0.05170 0.05442 0.05564 Eigenvalues --- 0.05622 0.06013 0.06497 0.06894 0.07196 Eigenvalues --- 0.07638 0.08335 0.08884 0.09632 0.12684 Eigenvalues --- 0.14931 0.15466 0.15813 0.15929 0.15971 Eigenvalues --- 0.15987 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16020 0.16118 0.16144 0.16817 0.18787 Eigenvalues --- 0.19283 0.19728 0.21257 0.21931 0.22031 Eigenvalues --- 0.22271 0.22922 0.22997 0.23481 0.23724 Eigenvalues --- 0.23888 0.24571 0.24680 0.24919 0.24980 Eigenvalues --- 0.25060 0.25150 0.25318 0.25844 0.26820 Eigenvalues --- 0.28132 0.29321 0.30243 0.30602 0.31601 Eigenvalues --- 0.33292 0.33587 0.34278 0.34457 0.34517 Eigenvalues --- 0.34641 0.34720 0.34805 0.35215 0.35346 Eigenvalues --- 0.35423 0.35466 0.35475 0.35503 0.35519 Eigenvalues --- 0.35787 0.35980 0.36017 0.36155 0.36794 Eigenvalues --- 0.39058 0.39656 0.41223 0.42066 0.42428 Eigenvalues --- 0.43275 0.44523 0.45558 0.45754 0.46636 Eigenvalues --- 0.47003 0.47100 0.47488 0.47583 0.47940 Eigenvalues --- 0.48177 0.48811 0.49777 0.50779 0.52068 Eigenvalues --- 0.52947 0.53893 0.54775 0.56195 0.59517 Eigenvalues --- 0.63330 0.65548 1.26594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.26786608D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30210457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.788164D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972970 6.685675 2 9 0 -2.018491 10.802724 2.800187 3 9 0 2.366580 9.395221 -0.054843 4 8 0 1.083378 8.432580 4.455567 5 7 0 1.115329 11.190453 5.099051 6 7 0 2.097015 10.918157 5.982097 7 7 0 2.730043 12.575652 4.579132 8 7 0 -0.484681 7.382119 6.489046 9 7 0 3.758508 4.215856 11.982158 10 6 0 3.039207 11.773546 5.629291 11 6 0 1.511141 12.175293 4.271201 12 6 0 -0.112707 10.433346 5.106644 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349037 8.335052 4.371638 15 6 0 -1.352170 7.108864 3.451825 16 6 0 -1.469123 7.889810 5.802130 17 6 0 -2.181892 7.279908 8.045556 18 6 0 -0.861539 7.036549 7.767931 19 6 0 2.977798 4.698282 11.269390 20 6 0 0.125557 6.445498 8.681324 21 6 0 -0.111892 6.374196 10.061048 22 6 0 0.817388 5.800588 10.912231 23 6 0 2.015280 5.290108 10.393830 24 6 0 2.267853 5.364700 9.018325 25 6 0 1.329318 5.937626 8.175087 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173934 9.306749 1.963453 28 6 0 1.281484 9.742305 0.651787 29 6 0 0.308412 10.522353 0.047123 30 6 0 -0.810993 10.873870 0.793771 31 6 0 -0.916155 10.437336 2.103753 32 1 0 3.982962 11.823873 6.155264 33 1 0 0.886130 12.564631 3.479442 34 1 0 0.931540 8.013624 5.323169 35 1 0 -2.212458 8.963225 4.133945 36 1 0 -2.731943 7.071865 8.951966 37 1 0 -1.024004 6.787131 10.479761 38 1 0 0.627652 5.752031 11.979099 39 1 0 3.196186 4.971127 8.618306 40 1 0 1.519933 5.990318 7.109035 41 1 0 1.954616 8.701584 2.407154 42 1 0 0.428279 10.844593 -0.981049 43 1 0 -1.604695 11.481724 0.373489 44 1 0 -0.937384 11.088953 4.820665 45 1 0 -0.265811 10.108330 6.137468 46 1 0 -0.463403 6.500619 3.634181 47 1 0 -2.239513 6.496780 3.633178 48 1 0 -1.354676 7.415212 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898398 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430682 3.905885 5.599206 2.832128 0.000000 6 N 5.895801 5.203390 6.231906 3.088017 1.348193 7 N 7.617017 5.371824 5.632137 4.460024 2.190068 8 N 2.554162 5.259353 7.416519 2.774404 4.358385 9 N 9.345095 12.691302 13.177734 9.032533 10.149313 10 C 7.181369 5.875937 6.198245 4.045361 2.079052 11 C 6.595161 4.062774 5.212987 3.771587 1.346074 12 C 4.082151 3.014663 5.819408 2.420244 1.442685 13 C 4.030376 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714200 3.809622 5.599398 2.948154 5.045916 16 C 1.736538 4.218831 7.161216 2.936511 4.250642 17 C 1.714008 6.320667 9.527834 4.987852 5.903043 18 C 2.541483 6.340433 8.785208 4.086974 5.318443 19 C 8.186117 11.573873 12.274897 7.997625 9.148232 20 C 3.980877 7.626935 9.489134 4.766858 6.027181 21 C 4.697982 8.715910 10.844385 6.089913 7.023091 22 C 6.071661 9.943281 11.644660 6.977582 7.932999 23 C 6.761598 10.213895 11.231657 6.782812 7.978637 24 C 6.292321 9.306455 9.928607 5.624379 7.115365 25 C 4.977391 7.985397 8.986803 4.485545 6.090975 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642537 3.658381 28 C 7.585747 4.077983 1.340607 4.027823 4.680053 29 C 7.827121 3.615584 2.348804 4.939848 5.159404 30 C 6.910542 2.342822 3.606040 4.791376 4.727196 31 C 5.590318 1.354131 4.064713 3.680789 3.696745 32 H 7.958649 6.951023 6.861229 4.774664 3.120917 33 H 6.794823 3.464466 4.972732 4.250360 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190023 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051927 6.827094 37 H 4.422244 8.722950 11.369964 6.590863 7.274477 38 H 6.770293 10.805739 12.693008 7.999785 8.783468 39 H 7.118044 9.749404 9.771610 5.811541 7.442791 40 H 4.918924 7.365180 7.976925 3.632646 5.589735 41 H 6.558009 4.511634 2.590806 2.242190 3.761008 42 H 8.860999 4.504017 2.591438 5.983623 6.128562 43 H 7.348245 2.553650 4.506439 5.760762 5.460248 44 H 4.157614 2.309340 6.128253 3.357542 2.073989 45 H 3.482598 3.832952 6.766294 2.730795 2.038835 46 H 4.209665 4.649941 5.476900 2.607621 5.160696 47 H 3.466776 4.391341 6.574082 3.932589 5.952672 48 H 4.608276 3.474729 4.879403 3.345547 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407462 6.399610 0.000000 9 N 9.147794 11.213774 7.629165 0.000000 10 C 1.320563 1.357126 5.695752 9.899242 0.000000 11 C 2.202454 1.319406 5.645942 11.307615 2.083457 12 C 2.425765 3.598468 3.370369 10.045705 3.464658 13 C 3.299296 4.400740 2.971883 10.016488 4.284943 14 C 4.597965 5.887668 2.477622 10.048622 5.715034 15 C 5.727990 6.915277 3.170476 10.356404 6.766447 16 C 4.681946 6.409824 1.303353 8.889253 5.953009 17 C 5.983625 8.011748 2.305145 7.757165 7.300068 18 C 5.197030 7.331409 1.377311 6.860092 6.498364 19 C 8.210852 10.337984 6.484091 1.162016 9.048417 20 C 5.583650 7.822411 2.460840 5.391210 6.796496 21 C 6.493435 8.751346 3.730158 4.830020 7.663085 22 C 7.220331 9.469313 4.874545 3.508034 8.277811 23 C 7.151573 9.348837 5.086615 2.591457 8.110747 24 C 6.331569 8.480442 4.247785 3.510869 7.290669 25 C 5.495840 7.678302 2.867035 4.833140 6.592630 26 C 4.047791 4.375076 4.429344 11.356324 4.673515 27 C 4.426988 4.466428 5.190009 11.531334 4.796113 28 C 5.519051 5.054722 6.539373 12.847357 5.656065 29 C 6.211254 5.533483 7.210301 13.932700 6.339031 30 C 5.947874 5.455635 6.688420 13.798170 6.246256 31 C 4.934769 4.898434 5.362025 12.575459 5.464409 32 H 2.099310 2.149225 6.308757 9.585666 1.081598 33 H 3.231160 2.146963 6.147785 12.257600 3.143788 34 H 3.198254 4.959869 1.940039 8.170491 4.321225 35 H 5.080254 6.138089 3.321387 10.944606 6.141168 36 H 6.850761 8.902058 3.348495 7.711343 8.151818 37 H 6.858215 9.078396 4.070711 5.633921 8.056120 38 H 8.050585 10.283062 5.833965 3.487421 9.077130 39 H 6.597344 8.623284 4.888293 3.493156 7.431807 40 H 5.087889 7.157612 2.517931 5.648651 6.159835 41 H 4.208765 4.508568 4.934877 10.726439 4.582080 42 H 7.160691 6.261812 8.283993 14.935706 7.167739 43 H 6.743646 6.137920 7.447230 14.707753 7.019575 44 H 3.253563 3.964673 4.090116 10.980794 4.115315 45 H 2.502580 4.182252 2.757487 9.223708 3.735550 46 H 5.619885 6.927991 2.987935 9.629818 6.637206 47 H 6.623555 7.908477 3.466878 10.530163 7.726164 48 H 6.082402 6.931894 4.177890 11.320033 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200628 4.781517 4.814408 3.912116 4.671194 18 C 6.653076 4.379660 4.269474 3.668592 4.344504 19 C 10.345600 8.967811 8.932335 8.917768 9.256017 20 C 7.362036 5.360787 5.283602 4.931352 5.474613 21 C 8.355196 6.404906 6.529013 6.143686 6.764603 22 C 9.231546 7.485477 7.596212 7.341408 7.878846 23 C 9.227487 7.676950 7.631446 7.540366 7.927107 24 C 8.336185 6.830776 6.599278 6.595195 6.865318 25 C 7.360834 5.630833 5.342897 5.233304 5.556202 26 C 3.298547 2.513518 1.523521 2.534446 2.996442 27 C 3.697020 3.578311 2.531584 3.620625 3.664307 28 C 4.367188 4.718798 3.806458 4.768363 4.659544 29 C 4.692718 5.077796 4.349494 5.121801 5.099161 30 C 4.379330 4.391188 3.847979 4.419979 4.640409 31 C 3.689186 3.108520 2.562031 3.122545 3.617476 32 H 3.127793 4.450581 5.212157 6.616902 7.616004 33 H 1.081251 2.861439 3.567828 4.866345 5.897130 34 H 4.331520 2.644312 1.922165 2.491939 3.088017 35 H 4.919492 2.741596 2.168124 1.093890 2.155003 36 H 8.121471 5.739900 5.873734 4.948482 5.670687 37 H 8.602643 6.557114 6.819666 6.309586 7.042946 38 H 10.072266 8.348262 8.559032 8.273618 8.858616 39 H 8.581183 7.288099 6.941291 7.071720 7.207633 40 H 6.804947 5.139609 4.623207 4.606746 4.782813 41 H 3.967115 3.815766 2.721548 3.861045 3.816140 42 H 5.525349 6.125503 5.433292 6.173159 6.064325 43 H 5.038019 5.072266 4.697019 5.094320 5.353674 44 H 2.734469 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042065 4.213962 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300167 6.765642 27 C 4.871232 7.236133 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756629 29 C 6.573433 8.982761 8.551636 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737010 9.094014 31 C 4.524782 6.846639 6.606909 11.493847 7.764301 32 H 6.732517 7.888361 6.999168 8.828289 7.084311 33 H 5.726783 7.628266 7.211460 11.266668 8.067331 34 H 2.451105 4.200379 3.185383 7.108883 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826413 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407098 39 H 6.181801 5.880666 4.631872 2.674021 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889461 7.136066 6.280207 9.778168 6.913798 42 H 7.638219 10.049854 9.628575 13.940963 10.620976 43 H 6.510789 8.766358 8.659655 13.628463 9.868002 44 H 3.388294 5.143690 5.011397 9.887132 6.131574 45 H 2.546025 3.913072 3.528333 8.131804 4.476684 46 H 2.764295 4.797992 4.187317 8.566604 5.081689 47 H 2.690425 4.481706 4.391622 9.421607 5.574941 48 H 3.434131 5.704596 5.400960 10.235580 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037582 9.080589 9.038037 7.930079 6.717740 27 C 8.707713 9.617740 9.376167 8.155221 7.068206 28 C 10.090582 11.001328 10.736289 9.493961 8.430772 29 C 10.847237 11.857685 11.719391 10.532012 9.387533 30 C 10.325611 11.435605 11.459814 10.366945 9.134072 31 C 8.970758 10.104152 10.188849 9.147724 7.883568 32 H 7.856332 8.302382 8.032888 7.270463 6.765310 33 H 9.090383 10.050042 10.099624 9.188438 8.134045 34 H 5.120935 6.012335 5.856930 4.738851 3.549850 35 H 6.800441 8.070155 8.399507 7.541866 6.166787 36 H 2.929416 4.249299 5.271600 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407165 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394928 2.143868 1.084241 41 H 8.262524 9.057892 8.684978 7.412186 6.426470 42 H 11.924938 12.924531 12.757693 11.549924 10.427129 43 H 11.052788 12.215027 12.322644 11.275984 10.010514 44 H 7.097322 8.255495 8.567671 7.788515 6.551813 45 H 5.418664 6.521374 6.821675 6.100886 4.908268 46 H 6.437715 7.422970 7.300826 6.143215 4.914330 47 H 6.771951 7.925525 8.078721 7.113211 5.803288 48 H 7.827887 8.929388 8.929053 7.816103 6.534944 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649024 5.638956 6.474500 7.246078 7.254661 33 H 3.121894 3.604837 4.014656 4.035526 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598531 10.022268 9.203338 37 H 8.338195 9.149148 10.518431 11.160966 10.514999 38 H 10.059360 10.641785 12.027375 12.854179 12.386060 39 H 8.155186 8.195986 9.481331 10.612282 10.588825 40 H 5.897023 6.131512 7.471968 8.478073 8.316541 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487516 5.711461 6.131350 5.425714 46 H 3.320588 3.653296 4.737914 5.443990 5.226287 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188240 3.928234 4.239077 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506809 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951924 4.910504 0.000000 35 H 2.824019 7.117040 4.795805 3.492953 0.000000 36 H 7.843564 8.688675 8.556252 5.241773 5.201964 37 H 9.137458 8.315032 9.275375 5.649679 6.813016 38 H 11.038926 9.057727 10.895985 7.036231 8.940046 39 H 9.446173 7.324324 9.455452 5.024275 8.080827 40 H 7.124840 6.403636 7.536394 2.762117 5.623174 41 H 3.368415 5.283105 4.149047 3.165931 4.518271 42 H 3.389596 8.032541 4.802513 6.928984 6.056087 43 H 2.135099 8.047850 4.125996 6.554353 4.566535 44 H 2.794041 5.150831 2.702167 3.633597 2.572181 45 H 4.099031 4.582082 3.798090 2.546473 3.019073 46 H 4.247934 7.379909 6.214292 2.662280 3.061599 47 H 4.429266 8.570766 6.827305 3.900316 2.516913 48 H 3.068389 7.874457 5.718105 3.756725 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309175 0.000000 38 H 4.710879 2.459148 0.000000 39 H 6.298186 4.957104 4.301407 0.000000 40 H 4.758633 4.297478 4.956861 2.475171 0.000000 41 H 8.213062 8.815004 10.103605 7.350933 5.444961 42 H 11.085362 12.244275 13.926211 11.589069 9.497639 43 H 9.711221 11.158546 13.134037 11.550469 9.235065 44 H 6.035319 7.109047 9.065056 8.302787 6.105008 45 H 4.819058 5.519123 7.341679 6.673142 4.592477 46 H 5.809598 6.874469 8.449168 6.369728 4.033440 47 H 5.372403 6.959703 8.856053 7.531662 5.145048 48 H 6.701142 8.108013 9.919668 8.081797 5.695755 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965285 4.514083 0.000000 45 H 4.563385 7.190071 6.074725 1.773867 0.000000 46 H 3.492372 6.400434 6.061854 4.762899 4.395574 47 H 4.894386 6.878348 5.989844 4.918711 4.817703 48 H 3.550520 5.137172 4.551643 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210603728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000002 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2994. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2206 1155. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001049 -0.000000815 2 9 0.000000015 -0.000000227 -0.000000180 3 9 0.000000955 0.000001375 0.000000560 4 8 0.000000263 0.000000357 0.000000135 5 7 -0.000000662 0.000000412 0.000000451 6 7 -0.000000686 0.000000326 0.000000874 7 7 -0.000001008 0.000000759 0.000001008 8 7 0.000000066 -0.000000402 -0.000000286 9 7 -0.000000230 -0.000000091 0.000000078 10 6 -0.000000885 0.000000644 0.000001105 11 6 -0.000000629 0.000000512 0.000000824 12 6 -0.000000476 -0.000000109 0.000000179 13 6 0.000000123 0.000000092 0.000000028 14 6 0.000000261 -0.000000297 -0.000000360 15 6 0.000000797 -0.000000138 -0.000000567 16 6 0.000000023 -0.000000490 -0.000000543 17 6 -0.000000129 -0.000001084 -0.000000762 18 6 -0.000000035 -0.000000724 -0.000000339 19 6 0.000000051 -0.000000385 0.000000264 20 6 -0.000000132 -0.000000540 -0.000000459 21 6 -0.000000482 -0.000000796 -0.000000629 22 6 -0.000000721 -0.000000623 -0.000000192 23 6 -0.000000237 -0.000000272 -0.000000272 24 6 0.000000082 0.000000045 -0.000000400 25 6 -0.000000027 -0.000000071 -0.000000120 26 6 0.000000279 0.000000356 0.000000092 27 6 0.000000545 0.000000744 0.000000318 28 6 0.000000710 0.000000985 0.000000378 29 6 0.000000613 0.000000831 0.000000299 30 6 0.000000371 0.000000407 0.000000153 31 6 0.000000149 0.000000222 0.000000029 32 1 -0.000001002 0.000000849 0.000001283 33 1 -0.000000609 0.000000426 0.000000792 34 1 0.000000155 0.000000178 0.000000049 35 1 0.000000176 -0.000000467 -0.000000475 36 1 -0.000000377 -0.000001337 -0.000000871 37 1 -0.000000612 -0.000001166 -0.000000528 38 1 -0.000000654 -0.000000964 -0.000000273 39 1 0.000000331 0.000000269 0.000000094 40 1 0.000000345 0.000000071 -0.000000096 41 1 0.000000601 0.000000890 0.000000374 42 1 0.000000766 0.000001012 0.000000372 43 1 0.000000316 0.000000266 0.000000039 44 1 -0.000000539 -0.000000234 0.000000136 45 1 -0.000000549 -0.000000267 0.000000128 46 1 0.000000923 0.000000073 -0.000000482 47 1 0.000000929 -0.000000395 -0.000000861 48 1 0.000000942 0.000000026 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000063 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 68 Trust test= 0.00D+00 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00282 0.00305 0.00353 0.00771 Eigenvalues --- 0.00907 0.01006 0.01358 0.01545 0.01647 Eigenvalues --- 0.01805 0.01890 0.02040 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02185 0.02194 Eigenvalues --- 0.02207 0.02213 0.02219 0.02235 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02289 0.02400 Eigenvalues --- 0.02445 0.02495 0.02783 0.03147 0.04376 Eigenvalues --- 0.04697 0.04836 0.05197 0.05452 0.05570 Eigenvalues --- 0.05618 0.06050 0.06512 0.06915 0.07343 Eigenvalues --- 0.07730 0.08333 0.08882 0.09611 0.12678 Eigenvalues --- 0.14846 0.15487 0.15779 0.15931 0.15977 Eigenvalues --- 0.15984 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16025 0.16116 0.16141 0.16793 0.18878 Eigenvalues --- 0.19265 0.19721 0.21200 0.21515 0.21990 Eigenvalues --- 0.22308 0.22947 0.23028 0.23468 0.23742 Eigenvalues --- 0.23893 0.24450 0.24723 0.24936 0.24982 Eigenvalues --- 0.25072 0.25146 0.25337 0.25847 0.26766 Eigenvalues --- 0.28012 0.29322 0.30283 0.30514 0.31604 Eigenvalues --- 0.33351 0.33515 0.34225 0.34473 0.34518 Eigenvalues --- 0.34616 0.34721 0.34805 0.35285 0.35349 Eigenvalues --- 0.35424 0.35460 0.35479 0.35503 0.35521 Eigenvalues --- 0.35793 0.35983 0.36002 0.36195 0.36782 Eigenvalues --- 0.39003 0.39676 0.41329 0.42042 0.42362 Eigenvalues --- 0.43194 0.44494 0.45088 0.45566 0.46677 Eigenvalues --- 0.47020 0.47129 0.47563 0.47700 0.47991 Eigenvalues --- 0.48183 0.48925 0.49659 0.50951 0.51740 Eigenvalues --- 0.52956 0.53883 0.54859 0.56247 0.59498 Eigenvalues --- 0.63152 0.65328 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.66638636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29210784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49331 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70126 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 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0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.663601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961781 7.972955 6.685672 2 9 0 -2.018487 10.802740 2.800195 3 9 0 2.366559 9.395200 -0.054856 4 8 0 1.083372 8.432576 4.455563 5 7 0 1.115348 11.190441 5.099049 6 7 0 2.097023 10.918146 5.982108 7 7 0 2.730084 12.575612 4.579123 8 7 0 -0.484685 7.382130 6.489051 9 7 0 3.758523 4.215895 11.982166 10 6 0 3.039228 11.773518 5.629298 11 6 0 1.511180 12.175265 4.271188 12 6 0 -0.112697 10.433348 5.106644 13 6 0 -0.057033 9.194295 4.172751 14 6 0 -1.349044 8.335063 4.371642 15 6 0 -1.352190 7.108877 3.451826 16 6 0 -1.469129 7.889815 5.802133 17 6 0 -2.181902 7.279888 8.045550 18 6 0 -0.861545 7.036546 7.767931 19 6 0 2.977809 4.698313 11.269396 20 6 0 0.125553 6.445501 8.681325 21 6 0 -0.111926 6.374135 10.061041 22 6 0 0.817358 5.800536 10.912225 23 6 0 2.015287 5.290129 10.393834 24 6 0 2.267889 5.364783 9.018338 25 6 0 1.329349 5.937699 8.175099 26 6 0 0.056482 9.651384 2.723853 27 6 0 1.173921 9.306738 1.963446 28 6 0 1.281469 9.742293 0.651780 29 6 0 0.308401 10.522350 0.047120 30 6 0 -0.810999 10.873876 0.793774 31 6 0 -0.916158 10.437343 2.103756 32 1 0 3.982979 11.823839 6.155277 33 1 0 0.886182 12.564598 3.479418 34 1 0 0.931533 8.013622 5.323166 35 1 0 -2.212461 8.963243 4.133955 36 1 0 -2.731958 7.071837 8.951956 37 1 0 -1.024067 6.787010 10.479748 38 1 0 0.627597 5.751928 11.979086 39 1 0 3.196249 4.971267 8.618326 40 1 0 1.519989 5.990439 7.109054 41 1 0 1.954600 8.701567 2.407143 42 1 0 0.428265 10.844589 -0.981052 43 1 0 -1.604697 11.481737 0.373495 44 1 0 -0.937369 11.088963 4.820670 45 1 0 -0.265799 10.108331 6.137468 46 1 0 -0.463426 6.500626 3.634173 47 1 0 -2.239535 6.496797 3.633183 48 1 0 -1.354703 7.415227 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898410 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641971 4.240218 4.787180 0.000000 5 N 5.430706 3.905888 5.599211 2.832123 0.000000 6 N 5.895816 5.203394 6.231930 3.088023 1.348192 7 N 7.617042 5.371833 5.632135 4.460009 2.190068 8 N 2.554161 5.259351 7.416519 2.774403 4.358376 9 N 9.345096 12.691295 13.177734 9.032529 10.149284 10 C 7.181387 5.875944 6.198265 4.045358 2.079052 11 C 6.595189 4.062781 5.212973 3.771569 1.346074 12 C 4.082174 3.014663 5.819411 2.420243 1.442685 13 C 4.030385 2.884147 4.877173 1.400259 2.493412 14 C 2.843726 3.001171 5.875668 2.435816 3.841293 15 C 3.714185 3.809619 5.599391 2.948157 5.045915 16 C 1.736538 4.218833 7.161215 2.936512 4.250644 17 C 1.714008 6.320676 9.527834 4.987857 5.903063 18 C 2.541483 6.340436 8.785209 4.086977 5.318447 19 C 8.186119 11.573866 12.274896 7.997621 9.148206 20 C 3.980877 7.626934 9.489135 4.766859 6.027176 21 C 4.697980 8.715928 10.844404 6.089934 7.023131 22 C 6.071659 9.943294 11.644677 6.977599 7.933025 23 C 6.761599 10.213891 11.231657 6.782809 7.978616 24 C 6.292324 9.306433 9.928588 5.624353 7.115298 25 C 4.977394 7.985375 8.986784 4.485517 6.090909 26 C 5.255762 2.374225 3.622611 2.353469 3.021829 27 C 6.417353 3.623484 2.346008 2.642538 3.658384 28 C 7.585749 4.077983 1.340606 4.027824 4.680058 29 C 7.827124 3.615583 2.348804 4.939849 5.159408 30 C 6.910548 2.342822 3.606040 4.791377 4.727200 31 C 5.590325 1.354131 4.064713 3.680789 3.696749 32 H 7.958664 6.951030 6.861258 4.774664 3.120917 33 H 6.794856 3.464475 4.972694 4.250335 2.136359 34 H 4.125042 4.779872 5.735083 0.975352 3.190015 35 H 2.837854 2.280414 6.220944 3.353738 4.118996 36 H 2.449668 7.229996 10.607334 6.051934 6.827119 37 H 4.422241 8.722987 11.369999 6.590902 7.274560 38 H 6.770290 10.805762 12.693037 7.999812 8.783520 39 H 7.118048 9.749369 9.771574 5.811497 7.442687 40 H 4.918931 7.365142 7.976884 3.632586 5.589622 41 H 6.558009 4.511634 2.590806 2.242191 3.761010 42 H 8.861001 4.504017 2.591438 5.983624 6.128567 43 H 7.348252 2.553651 4.506439 5.760762 5.460253 44 H 4.157641 2.309342 6.128256 3.357542 2.073991 45 H 3.482625 3.832951 6.766294 2.730792 2.038833 46 H 4.209652 4.649937 5.476889 2.607622 5.160693 47 H 3.466752 4.391341 6.574076 3.932590 5.952672 48 H 4.608262 3.474724 4.879400 3.345553 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407450 6.399595 0.000000 9 N 9.147757 11.213724 7.629166 0.000000 10 C 1.320563 1.357126 5.695737 9.899191 0.000000 11 C 2.202455 1.319405 5.645930 11.307577 2.083457 12 C 2.425763 3.598469 3.370364 10.045690 3.464658 13 C 3.299302 4.400735 2.971881 10.016482 4.284945 14 C 4.597967 5.887665 2.477623 10.048625 5.715033 15 C 5.727995 6.915270 3.170484 10.356420 6.766448 16 C 4.681946 6.409823 1.303354 8.889255 5.953008 17 C 5.983638 8.011768 2.305145 7.757167 7.300082 18 C 5.197028 7.331408 1.377311 6.860093 6.498360 19 C 8.210818 10.337938 6.484092 1.162016 9.048371 20 C 5.583639 7.822398 2.460839 5.391212 6.796480 21 C 6.493473 8.751386 3.730163 4.830020 7.663123 22 C 7.220356 9.469338 4.874549 3.508035 8.277835 23 C 7.151544 9.348800 5.086616 2.591457 8.110709 24 C 6.331487 8.480348 4.247781 3.510870 7.290572 25 C 5.495761 7.678215 2.867029 4.833141 6.592539 26 C 4.047804 4.375076 4.429343 11.356320 4.673525 27 C 4.427007 4.466425 5.190008 11.531331 4.796128 28 C 5.519072 5.054722 6.539373 12.847355 5.656083 29 C 6.211272 5.533488 7.210300 13.932697 6.339049 30 C 5.947887 5.455644 6.688419 13.798165 6.246270 31 C 4.934779 4.898441 5.362024 12.575454 5.464420 32 H 2.099309 2.149225 6.308740 9.585606 1.081598 33 H 3.231160 2.146963 6.147775 12.257565 3.143787 34 H 3.198254 4.959853 1.940037 8.170489 4.321217 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850777 8.902085 3.348495 7.711350 8.151837 37 H 6.858298 9.078488 4.070721 5.633920 8.056209 38 H 8.050638 10.283120 5.833971 3.487421 9.077187 39 H 6.597220 8.623139 4.888287 3.493159 7.431659 40 H 5.087758 7.157471 2.517921 5.648651 6.159689 41 H 4.208786 4.508559 4.934875 10.726437 4.582093 42 H 7.160709 6.261818 8.283992 14.935703 7.167758 43 H 6.743657 6.137932 7.447229 14.707747 7.019590 44 H 3.253560 3.964680 4.090113 10.980778 4.115315 45 H 2.502571 4.182252 2.757479 9.223690 3.735544 46 H 5.619891 6.927979 2.987947 9.629841 6.637205 47 H 6.623558 7.908471 3.466886 10.530182 7.726164 48 H 6.082412 6.931890 4.177898 11.320051 6.979335 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369742 1.552581 0.000000 14 C 4.789376 2.543931 1.564330 0.000000 15 C 5.876949 3.914956 2.558541 1.532841 0.000000 16 C 5.439771 2.965329 2.520033 1.502987 2.479412 17 C 7.200652 4.781537 4.814416 3.912116 4.671185 18 C 6.653079 4.379667 4.269478 3.668593 4.344505 19 C 10.345566 8.967797 8.932330 8.917770 9.256032 20 C 7.362028 5.360787 5.283602 4.931354 5.474619 21 C 8.355237 6.404941 6.529034 6.143693 6.764601 22 C 9.231573 7.485501 7.596228 7.341414 7.878849 23 C 9.227460 7.676940 7.631442 7.540367 7.927120 24 C 8.336108 6.830732 6.599254 6.595191 6.865340 25 C 7.360761 5.630788 5.342871 5.233300 5.556224 26 C 3.298540 2.513519 1.523522 2.534445 2.996438 27 C 3.697007 3.578313 2.531584 3.620623 3.664302 28 C 4.367177 4.718800 3.806459 4.768361 4.659539 29 C 4.692713 5.077797 4.349494 5.121800 5.099155 30 C 4.379331 4.391189 3.847979 4.419978 4.640404 31 C 3.689187 3.108521 2.562031 3.122544 3.617472 32 H 3.127792 4.450580 5.212161 6.616902 7.616007 33 H 1.081251 2.861441 3.567815 4.866340 5.897114 34 H 4.331503 2.644310 1.922163 2.491938 3.088021 35 H 4.919494 2.741595 2.168123 1.093890 2.155003 36 H 8.121501 5.739923 5.873743 4.948481 5.670675 37 H 8.602731 6.557182 6.819706 6.309599 7.042937 38 H 10.072322 8.348305 8.559059 8.273627 8.858614 39 H 8.581063 7.288029 6.941250 7.071714 7.207663 40 H 6.804824 5.139529 4.623156 4.606738 4.782848 41 H 3.967097 3.815768 2.721547 3.861042 3.816135 42 H 5.525344 6.125504 5.433292 6.173158 6.064319 43 H 5.038024 5.072266 4.697020 5.094320 5.353670 44 H 2.734479 1.091648 2.187363 2.820473 4.229290 45 H 3.303464 1.091639 2.176961 2.726911 4.170089 46 H 6.042051 4.213963 2.776882 2.166411 1.092301 47 H 6.835197 4.710729 3.511545 2.171985 1.093121 48 H 5.861896 4.238158 2.825151 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736403 6.609110 5.698091 0.000000 20 C 3.594274 2.534711 1.469009 4.229202 0.000000 21 C 4.719914 3.027770 2.501814 3.716849 1.401822 22 C 5.975463 4.404755 3.772668 2.451534 2.423116 23 C 6.323230 5.204803 4.268665 1.429443 2.799761 24 C 5.539410 4.941111 3.761870 2.452638 2.423042 25 C 4.156105 3.761268 2.484606 3.718626 1.401161 26 C 3.860883 6.241379 5.755247 10.300164 6.765643 27 C 4.871232 7.236136 6.556595 10.540034 7.376697 28 C 6.125651 8.527967 7.909057 11.876577 8.756630 29 C 6.573433 8.982764 8.551638 12.922253 9.550059 30 C 5.866977 8.208800 7.960309 12.737006 9.094015 31 C 4.524783 6.846646 6.606911 11.493843 7.764302 32 H 6.732514 7.888371 6.999160 8.828234 7.084291 33 H 5.726786 7.628294 7.211466 11.266637 8.067325 34 H 2.451105 4.200384 3.185386 7.108880 3.792867 35 H 2.118398 4.258545 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213957 6.603453 2.937841 37 H 4.826422 2.740224 2.728120 4.582709 2.161615 38 H 6.864515 5.069581 4.647754 2.671566 3.407098 39 H 6.181798 5.880673 4.631872 2.674022 3.406833 40 H 3.774983 4.030348 2.683312 4.593831 2.150249 41 H 4.889460 7.136067 6.280208 9.778166 6.913798 42 H 7.638219 10.049857 9.628577 13.940960 10.620976 43 H 6.510790 8.766364 8.659658 13.628458 9.868003 44 H 3.388301 5.143712 5.011405 9.887118 6.131574 45 H 2.546029 3.913096 3.528340 8.131788 4.476683 46 H 2.764296 4.797985 4.187321 8.566625 5.081700 47 H 2.690422 4.481689 4.391620 9.421623 5.574945 48 H 3.434131 5.704588 5.400962 10.235596 6.523068 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410572 1.401527 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037602 9.080605 9.038034 7.930057 6.717717 27 C 8.707733 9.617757 9.376166 8.155200 7.068183 28 C 10.090602 11.001345 10.736288 9.493941 8.430751 29 C 10.847256 11.857701 11.719389 10.531991 9.387513 30 C 10.325629 11.435619 11.459812 10.366924 9.134051 31 C 8.970777 10.104167 10.188846 9.147703 7.883546 32 H 7.856368 8.302403 8.032842 7.270355 6.765211 33 H 9.090424 10.050069 10.099600 9.188367 8.133978 34 H 5.120956 6.012351 5.856928 4.738828 3.549822 35 H 6.800447 8.070159 8.399506 7.541860 6.166780 36 H 2.929407 4.249295 5.271606 5.283645 4.287655 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156842 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872191 3.394928 2.143867 1.084241 41 H 8.262543 9.057909 8.684977 7.412164 6.426447 42 H 11.924956 12.924547 12.757691 11.549904 10.427110 43 H 11.052806 12.215041 12.322641 11.275964 10.010495 44 H 7.097355 8.255518 8.567661 7.788474 6.551772 45 H 5.418701 6.521398 6.821662 6.100839 4.908218 46 H 6.437716 7.422976 7.300844 6.143244 4.914360 47 H 6.771937 7.925518 8.078735 7.113243 5.803320 48 H 7.827888 8.929393 8.929067 7.816125 6.534964 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408807 1.386270 0.000000 29 C 2.826118 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380417 2.724132 2.395103 1.384801 32 H 5.649037 5.638977 6.474526 7.246101 7.254680 33 H 3.121874 3.604804 4.014623 4.035502 3.598840 34 H 3.194433 3.608132 4.993256 5.875259 5.633193 35 H 2.758627 4.036914 4.993997 5.048541 4.095293 36 H 7.295116 8.312036 9.598534 10.022271 9.203343 37 H 8.338233 9.149185 10.518468 11.161002 10.515036 38 H 10.059386 10.641813 12.027403 12.854206 12.386086 39 H 8.155148 8.195947 9.481294 10.612245 10.588789 40 H 5.896978 6.131467 7.471927 8.478034 8.316503 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729654 3.974619 4.910846 4.965860 4.034616 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320581 3.653286 4.737904 5.443981 5.226279 47 H 4.006244 4.726042 5.640876 5.962961 5.409416 48 H 2.663619 3.188237 3.928230 4.239071 3.853192 31 32 33 34 35 31 C 0.000000 32 H 6.506823 0.000000 33 H 3.109033 4.159219 0.000000 34 H 4.433169 4.951918 4.910483 0.000000 35 H 2.824018 7.117039 4.795806 3.492951 0.000000 36 H 7.843571 8.688689 8.556286 5.241779 5.201964 37 H 9.137495 8.315120 9.275462 5.649716 6.813029 38 H 11.038951 9.057784 10.896040 7.036257 8.940054 39 H 9.446137 7.324159 9.455340 5.024235 8.080817 40 H 7.124800 6.403482 7.536281 2.762055 5.623163 41 H 3.368414 5.283126 4.149012 3.165931 4.518269 42 H 3.389596 8.032566 4.802490 6.928984 6.056087 43 H 2.135099 8.047867 4.125993 6.554352 4.566535 44 H 2.794044 5.150830 2.702183 3.633596 2.572182 45 H 4.099030 4.582074 3.798096 2.546468 3.019070 46 H 4.247927 7.379911 6.214269 2.662285 3.061599 47 H 4.429264 8.570766 6.827295 3.900318 2.516915 48 H 3.068384 7.874466 5.718087 3.756732 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309149 0.000000 38 H 4.710869 2.459147 0.000000 39 H 6.298201 4.957104 4.301409 0.000000 40 H 4.758651 4.297479 4.956860 2.475169 0.000000 41 H 8.213064 8.815040 10.103633 7.350892 5.444912 42 H 11.085364 12.244311 13.926238 11.589034 9.497602 43 H 9.711227 11.158582 13.134062 11.550435 9.235030 44 H 6.035344 7.109113 9.065097 8.302722 6.104937 45 H 4.819085 5.519197 7.341723 6.673070 4.592391 46 H 5.809589 6.874462 8.449168 6.369767 4.033487 47 H 5.372382 6.959673 8.856036 7.531709 5.145104 48 H 6.701131 8.108008 9.919669 8.081825 5.695785 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459625 5.965287 4.514085 0.000000 45 H 4.563385 7.190071 6.074725 1.773867 0.000000 46 H 3.492362 6.400424 6.061847 4.762901 4.395574 47 H 4.894380 6.878344 5.989843 4.918714 4.817703 48 H 3.550518 5.137167 4.551637 4.417716 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773967 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212442751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000026 -0.000013 0.000020 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3247 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3045 2472. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000501 -0.000001177 -0.000000680 2 9 -0.000000107 -0.000000205 -0.000000162 3 9 0.000001131 0.000001326 0.000000432 4 8 0.000000536 0.000000191 -0.000000243 5 7 -0.000001075 0.000000236 0.000000524 6 7 -0.000000598 0.000000694 0.000000602 7 7 -0.000000377 0.000000893 0.000001482 8 7 -0.000000242 -0.000000154 -0.000000793 9 7 -0.000000456 0.000000045 -0.000000142 10 6 -0.000000712 0.000000629 0.000000929 11 6 -0.000001125 -0.000000066 0.000001139 12 6 -0.000000117 -0.000000559 -0.000000013 13 6 -0.000000448 0.000001025 -0.000000029 14 6 0.000000420 -0.000000291 -0.000000602 15 6 0.000000851 -0.000000221 -0.000000460 16 6 0.000000870 -0.000000735 -0.000000156 17 6 -0.000000439 -0.000000758 -0.000000784 18 6 -0.000000241 -0.000000750 -0.000000640 19 6 -0.000000356 -0.000000175 -0.000000112 20 6 -0.000000172 -0.000000564 -0.000000016 21 6 -0.000000310 -0.000000890 -0.000000339 22 6 0.000000278 -0.000000977 -0.000000608 23 6 -0.000000494 -0.000000179 0.000000170 24 6 -0.000000003 -0.000000119 0.000000439 25 6 0.000000344 -0.000000277 -0.000000305 26 6 0.000000505 0.000000116 0.000000209 27 6 0.000000542 0.000000753 0.000000315 28 6 0.000000233 0.000001173 0.000000669 29 6 0.000000896 0.000000701 0.000000154 30 6 0.000000407 0.000000393 0.000000066 31 6 0.000000186 0.000000324 0.000000100 32 1 -0.000001032 0.000000899 0.000001265 33 1 -0.000000768 0.000000600 0.000000557 34 1 0.000000149 -0.000000026 0.000000518 35 1 0.000000070 -0.000000471 -0.000000448 36 1 -0.000000229 -0.000001375 -0.000000866 37 1 -0.000000624 -0.000001058 -0.000000610 38 1 -0.000000620 -0.000000890 -0.000000538 39 1 0.000000201 0.000000276 0.000000083 40 1 0.000000231 0.000000095 -0.000000242 41 1 0.000000645 0.000000916 0.000000340 42 1 0.000000740 0.000000996 0.000000430 43 1 0.000000251 0.000000284 0.000000062 44 1 -0.000000518 -0.000000197 -0.000000035 45 1 -0.000000643 -0.000000154 0.000000207 46 1 0.000000897 0.000000081 -0.000000530 47 1 0.000000852 -0.000000424 -0.000000852 48 1 0.000000972 0.000000047 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001482 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000817 RMS 0.000000135 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 69 DE= 2.18D-11 DEPred=-2.66D-11 R=-8.19D-01 Trust test=-8.19D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00258 0.00312 0.00372 0.00771 Eigenvalues --- 0.00888 0.00988 0.01407 0.01523 0.01649 Eigenvalues --- 0.01806 0.01888 0.02038 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02196 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02255 0.02264 0.02272 0.02293 0.02404 Eigenvalues --- 0.02462 0.02497 0.02778 0.03157 0.04506 Eigenvalues --- 0.04726 0.04911 0.05182 0.05439 0.05567 Eigenvalues --- 0.05621 0.06025 0.06497 0.06904 0.07210 Eigenvalues --- 0.07680 0.08333 0.08903 0.09632 0.12675 Eigenvalues --- 0.14987 0.15474 0.15840 0.15927 0.15964 Eigenvalues --- 0.15988 0.16003 0.16006 0.16009 0.16012 Eigenvalues --- 0.16021 0.16120 0.16148 0.16829 0.18792 Eigenvalues --- 0.19277 0.19695 0.21331 0.21948 0.22111 Eigenvalues --- 0.22315 0.22997 0.23011 0.23513 0.23758 Eigenvalues --- 0.23887 0.24467 0.24692 0.24917 0.24982 Eigenvalues --- 0.25065 0.25149 0.25323 0.25848 0.26763 Eigenvalues --- 0.28165 0.29342 0.30241 0.30611 0.31676 Eigenvalues --- 0.33260 0.33609 0.34190 0.34459 0.34519 Eigenvalues --- 0.34620 0.34721 0.34805 0.35218 0.35346 Eigenvalues --- 0.35424 0.35472 0.35478 0.35505 0.35520 Eigenvalues --- 0.35782 0.35984 0.36089 0.36161 0.36834 Eigenvalues --- 0.39100 0.39632 0.41283 0.42254 0.42630 Eigenvalues --- 0.43289 0.44546 0.45558 0.45635 0.46678 Eigenvalues --- 0.46984 0.47089 0.47527 0.47624 0.47889 Eigenvalues --- 0.48182 0.48793 0.49739 0.50699 0.51867 Eigenvalues --- 0.52897 0.53882 0.54781 0.56276 0.59524 Eigenvalues --- 0.63424 0.65699 1.26653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.64111700D-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= 2.34149545D-03 Quartic linear search produced a step of -0.71022. Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 0.00000 -0.00000 2.56460 R12 2.49331 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 -0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 -0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 R29 2.59081 0.00000 -0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 0.00000 2.77602 R32 2.70126 -0.00000 -0.00000 0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 -0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 -0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 -0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 0.00000 1.78616 A7 1.78412 -0.00000 -0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 -0.00000 0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 -0.00000 0.00000 1.96614 A16 1.90339 -0.00000 -0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 -0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 1.91967 0.00000 0.00000 -0.00000 0.00000 1.91968 A22 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 -0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 -0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 0.00000 1.94420 A28 1.92806 -0.00000 -0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 -0.00000 0.00000 1.91133 A31 1.90431 -0.00000 0.00000 -0.00000 0.00000 1.90432 A32 1.89005 0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 -0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 -0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 -0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 0.00000 2.13974 A41 2.16116 -0.00000 -0.00000 0.00000 -0.00000 2.16116 A42 1.92763 0.00000 -0.00000 0.00000 0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 -0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 0.00000 1.98997 A46 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 -0.00000 0.00000 -0.00000 2.20512 A48 2.11603 0.00000 -0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 -0.00000 0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 0.00000 2.07452 A51 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 -0.00000 0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 -0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 -0.00000 0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 -0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 -0.00000 0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 -0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 -0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 0.00000 2.09902 A67 2.14066 0.00000 -0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 -0.00000 -0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 -0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 -0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 -0.00000 -0.00000 -0.00000 3.14353 D1 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11786 0.00000 0.00001 -0.00000 0.00001 3.11787 D3 0.00706 -0.00000 -0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 -0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 -0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 -0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 -0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 -0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 -0.00000 0.00000 -0.00000 0.00000 -0.00518 D11 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13879 D12 -3.10432 -0.00000 -0.00000 0.00000 0.00000 -3.10432 D13 0.04525 0.00000 -0.00000 0.00000 0.00000 0.04525 D14 -1.58357 -0.00000 0.00001 0.00001 0.00002 -1.58356 D15 2.55359 0.00000 0.00001 0.00001 0.00002 2.55362 D16 0.51159 0.00000 0.00002 0.00001 0.00002 0.51161 D17 1.51153 -0.00000 0.00001 0.00000 0.00001 1.51155 D18 -0.63449 0.00000 0.00002 0.00000 0.00002 -0.63447 D19 -2.67649 0.00000 0.00002 0.00000 0.00002 -2.67647 D20 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 -0.00000 -0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D24 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D25 3.13741 0.00000 -0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12467 -0.00000 -0.00001 0.00000 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-0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 0.00000 -0.00000 0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.060252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972964 6.685673 2 9 0 -2.018489 10.802731 2.800191 3 9 0 2.366573 9.395216 -0.054846 4 8 0 1.083376 8.432577 4.455565 5 7 0 1.115335 11.190448 5.099051 6 7 0 2.097023 10.918148 5.982094 7 7 0 2.730056 12.575638 4.579125 8 7 0 -0.484683 7.382122 6.489048 9 7 0 3.758514 4.215874 11.982162 10 6 0 3.039218 11.773531 5.629284 11 6 0 1.511150 12.175286 4.271198 12 6 0 -0.112703 10.433345 5.106645 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349039 8.335055 4.371639 15 6 0 -1.352176 7.108868 3.451825 16 6 0 -1.469126 7.889811 5.802131 17 6 0 -2.181897 7.279900 8.045553 18 6 0 -0.861542 7.036547 7.767931 19 6 0 2.977802 4.698295 11.269394 20 6 0 0.125554 6.445499 8.681325 21 6 0 -0.111906 6.374173 10.061046 22 6 0 0.817376 5.800569 10.912229 23 6 0 2.015282 5.290117 10.393832 24 6 0 2.267866 5.364732 9.018331 25 6 0 1.329329 5.937653 8.175092 26 6 0 0.056486 9.651384 2.723855 27 6 0 1.173929 9.306746 1.963452 28 6 0 1.281480 9.742302 0.651786 29 6 0 0.308410 10.522355 0.047124 30 6 0 -0.810994 10.873875 0.793774 31 6 0 -0.916156 10.437340 2.103755 32 1 0 3.982975 11.823853 6.155254 33 1 0 0.886140 12.564626 3.479441 34 1 0 0.931537 8.013622 5.323168 35 1 0 -2.212460 8.963230 4.133948 36 1 0 -2.731950 7.071854 8.951962 37 1 0 -1.024029 6.787085 10.479756 38 1 0 0.627630 5.751993 11.979094 39 1 0 3.196209 4.971181 8.618315 40 1 0 1.519953 5.990363 7.109043 41 1 0 1.954611 8.701578 2.407150 42 1 0 0.428275 10.844595 -0.981048 43 1 0 -1.604694 11.481731 0.373493 44 1 0 -0.937379 11.088954 4.820669 45 1 0 -0.265805 10.108328 6.137470 46 1 0 -0.463411 6.500620 3.634180 47 1 0 -2.239521 6.496785 3.633178 48 1 0 -1.354683 7.415216 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898402 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430691 3.905884 5.599206 2.832127 0.000000 6 N 5.895810 5.203390 6.231904 3.088014 1.348193 7 N 7.617027 5.371823 5.632131 4.460020 2.190068 8 N 2.554162 5.259352 7.416519 2.774404 4.358382 9 N 9.345096 12.691298 13.177733 9.032531 10.149301 10 C 7.181378 5.875936 6.198240 4.045356 2.079052 11 C 6.595170 4.062773 5.212984 3.771584 1.346074 12 C 4.082159 3.014663 5.819409 2.420244 1.442685 13 C 4.030379 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875669 2.435815 3.841294 15 C 3.714195 3.809623 5.599396 2.948154 5.045915 16 C 1.736538 4.218832 7.161216 2.936511 4.250643 17 C 1.714008 6.320670 9.527834 4.987854 5.903050 18 C 2.541483 6.340434 8.785208 4.086976 5.318445 19 C 8.186118 11.573870 12.274896 7.997623 9.148222 20 C 3.980877 7.626934 9.489135 4.766859 6.027180 21 C 4.697981 8.715916 10.844392 6.089921 7.023106 22 C 6.071661 9.943285 11.644666 6.977588 7.933008 23 C 6.761599 10.213893 11.231657 6.782811 7.978629 24 C 6.292322 9.306446 9.928600 5.624369 7.115339 25 C 4.977392 7.985388 8.986796 4.485535 6.090950 26 C 5.255759 2.374225 3.622611 2.353468 3.021826 27 C 6.417352 3.623484 2.346008 2.642537 3.658380 28 C 7.585748 4.077983 1.340607 4.027823 4.680052 29 C 7.827122 3.615584 2.348804 4.939848 5.159403 30 C 6.910545 2.342822 3.606040 4.791376 4.727195 31 C 5.590321 1.354131 4.064713 3.680789 3.696744 32 H 7.958659 6.951022 6.861222 4.774659 3.120917 33 H 6.794832 3.464466 4.972729 4.250358 2.136359 34 H 4.125041 4.779874 5.735082 0.975353 3.190021 35 H 2.837852 2.280416 6.220944 3.353738 4.118997 36 H 2.449670 7.229990 10.607334 6.051930 6.827103 37 H 4.422243 8.722963 11.369977 6.590878 7.274508 38 H 6.770292 10.805747 12.693019 7.999795 8.783487 39 H 7.118046 9.749391 9.771597 5.811524 7.442751 40 H 4.918927 7.365165 7.976910 3.632623 5.589693 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861000 4.504017 2.591438 5.983623 6.128561 43 H 7.348248 2.553650 4.506439 5.760762 5.460247 44 H 4.157622 2.309341 6.128254 3.357542 2.073989 45 H 3.482609 3.832953 6.766293 2.730794 2.038834 46 H 4.209660 4.649942 5.476898 2.607620 5.160695 47 H 3.466768 4.391342 6.574080 3.932588 5.952672 48 H 4.608272 3.474730 4.879401 3.345546 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407458 6.399606 0.000000 9 N 9.147779 11.213757 7.629165 0.000000 10 C 1.320563 1.357126 5.695748 9.899224 0.000000 11 C 2.202454 1.319406 5.645939 11.307601 2.083457 12 C 2.425764 3.598468 3.370366 10.045696 3.464658 13 C 3.299295 4.400737 2.971882 10.016485 4.284941 14 C 4.597965 5.887666 2.477622 10.048623 5.715032 15 C 5.727988 6.915273 3.170478 10.356409 6.766443 16 C 4.681947 6.409824 1.303353 8.889253 5.953010 17 C 5.983633 8.011757 2.305145 7.757166 7.300077 18 C 5.197032 7.331411 1.377311 6.860093 6.498365 19 C 8.210839 10.337969 6.484092 1.162016 9.048402 20 C 5.583648 7.822408 2.460840 5.391211 6.796493 21 C 6.493452 8.751364 3.730160 4.830020 7.663104 22 C 7.220342 9.469325 4.874547 3.508035 8.277824 23 C 7.151563 9.348826 5.086615 2.591457 8.110735 24 C 6.331536 8.480409 4.247784 3.510869 7.290633 25 C 5.495810 7.678272 2.867033 4.833141 6.592597 26 C 4.047789 4.375073 4.429344 11.356322 4.673512 27 C 4.426986 4.466423 5.190009 11.531332 4.796109 28 C 5.519049 5.054716 6.539373 12.847355 5.656061 29 C 6.211253 5.533478 7.210301 13.932698 6.339028 30 C 5.947873 5.455632 6.688420 13.798167 6.246253 31 C 4.934768 4.898432 5.362025 12.575457 5.464407 32 H 2.099310 2.149225 6.308752 9.585645 1.081598 33 H 3.231160 2.146963 6.147783 12.257588 3.143788 34 H 3.198251 4.959865 1.940038 8.170489 4.321220 35 H 5.080255 6.138089 3.321387 10.944606 6.141168 36 H 6.850771 8.902069 3.348495 7.711346 8.151830 37 H 6.858251 9.078433 4.070715 5.633921 8.056159 38 H 8.050608 10.283086 5.833967 3.487421 9.077156 39 H 6.597294 8.623231 4.888291 3.493157 7.431751 40 H 5.087837 7.157561 2.517927 5.648651 6.159779 41 H 4.208763 4.508562 4.934876 10.726438 4.582075 42 H 7.160689 6.261807 8.283993 14.935704 7.167736 43 H 6.743645 6.137918 7.447230 14.707750 7.019573 44 H 3.253564 3.964675 4.090113 10.980785 4.115316 45 H 2.502580 4.182253 2.757483 9.223698 3.735550 46 H 5.619882 6.927987 2.987938 9.629825 6.637201 47 H 6.623553 7.908474 3.466882 10.530172 7.726161 48 H 6.082400 6.931890 4.177892 11.320038 6.979324 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789378 2.543931 1.564331 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965325 2.520032 1.502987 2.479412 17 C 7.200636 4.781523 4.814411 3.912116 4.671191 18 C 6.653077 4.379662 4.269476 3.668593 4.344504 19 C 10.345588 8.967803 8.932333 8.917769 9.256022 20 C 7.362034 5.360785 5.283602 4.931353 5.474615 21 C 8.355211 6.404917 6.529020 6.143689 6.764602 22 C 9.231556 7.485484 7.596218 7.341410 7.878847 23 C 9.227477 7.676944 7.631444 7.540366 7.927111 24 C 8.336158 6.830757 6.599268 6.595193 6.865326 25 C 7.360809 5.630814 5.342887 5.233302 5.556209 26 C 3.298545 2.513518 1.523521 2.534446 2.996441 27 C 3.697017 3.578311 2.531584 3.620624 3.664305 28 C 4.367185 4.718798 3.806458 4.768362 4.659543 29 C 4.692715 5.077796 4.349494 5.121801 5.099160 30 C 4.379328 4.391188 3.847979 4.419979 4.640409 31 C 3.689184 3.108520 2.562031 3.122545 3.617477 32 H 3.127792 4.450581 5.212154 6.616900 7.615999 33 H 1.081251 2.861440 3.567827 4.866345 5.897128 34 H 4.331517 2.644311 1.922164 2.491938 3.088017 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121481 5.739907 5.873737 4.948482 5.670683 37 H 8.602676 6.557137 6.819681 6.309591 7.042942 38 H 10.072286 8.348276 8.559042 8.273621 8.858615 39 H 8.581140 7.288070 6.941275 7.071718 7.207643 40 H 6.804903 5.139577 4.623188 4.606743 4.782825 41 H 3.967112 3.815766 2.721548 3.861044 3.816138 42 H 5.525346 6.125503 5.433292 6.173159 6.064325 43 H 5.038017 5.072266 4.697019 5.094321 5.353675 44 H 2.734470 1.091648 2.187360 2.820471 4.229289 45 H 3.303461 1.091639 2.176962 2.726913 4.170090 46 H 6.042062 4.213962 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861901 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736402 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719911 3.027774 2.501814 3.716849 1.401822 22 C 5.975461 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429443 2.799761 24 C 5.539411 4.941108 3.761870 2.452638 2.423041 25 C 4.156106 3.761265 2.484605 3.718626 1.401161 26 C 3.860882 6.241375 5.755245 10.300166 6.765642 27 C 4.871232 7.236134 6.556594 10.540035 7.376696 28 C 6.125651 8.527966 7.909056 11.876578 8.756630 29 C 6.573433 8.982762 8.551637 12.922255 9.550058 30 C 5.866977 8.208796 7.960308 12.737008 9.094014 31 C 4.524783 6.846641 6.606910 11.493845 7.764301 32 H 6.732517 7.888370 6.999169 8.828271 7.084308 33 H 5.726784 7.628274 7.211462 11.266657 8.067329 34 H 2.451105 4.200381 3.185384 7.108881 3.792866 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603449 2.937838 37 H 4.826417 2.740231 2.728119 4.582709 2.161615 38 H 6.864513 5.069584 4.647754 2.671566 3.407098 39 H 6.181800 5.880669 4.631872 2.674021 3.406832 40 H 3.774986 4.030341 2.683311 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778167 6.913798 42 H 7.638219 10.049855 9.628576 13.940962 10.620976 43 H 6.510790 8.766360 8.659656 13.628461 9.868002 44 H 3.388295 5.143695 5.011398 9.887124 6.131571 45 H 2.546027 3.913080 3.528334 8.131795 4.476682 46 H 2.764295 4.797988 4.187317 8.566611 5.081692 47 H 2.690424 4.481701 4.391622 9.421614 5.574943 48 H 3.434131 5.704593 5.400960 10.235585 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037589 9.080595 9.038035 7.930070 6.717731 27 C 8.707720 9.617746 9.376167 8.155213 7.068197 28 C 10.090589 11.001334 10.736288 9.493954 8.430764 29 C 10.847244 11.857691 11.719390 10.532004 9.387526 30 C 10.325617 11.435610 11.459813 10.366937 9.134064 31 C 8.970765 10.104157 10.188847 9.147716 7.883560 32 H 7.856352 8.302396 8.032874 7.270423 6.765274 33 H 9.090397 10.050051 10.099616 9.188413 8.134022 34 H 5.120943 6.012341 5.856929 4.738842 3.549839 35 H 6.800444 8.070157 8.399507 7.541864 6.166784 36 H 2.929412 4.249297 5.271602 5.283638 4.287647 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872142 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262531 9.057898 8.684978 7.412178 6.426462 42 H 11.924944 12.924536 12.757692 11.549917 10.427122 43 H 11.052794 12.215032 12.322643 11.275976 10.010507 44 H 7.097332 8.255501 8.567664 7.788497 6.551795 45 H 5.418676 6.521380 6.821667 6.100865 4.908247 46 H 6.437713 7.422971 7.300831 6.143224 4.914340 47 H 6.771947 7.925524 8.078728 7.113224 5.803301 48 H 7.827886 8.929389 8.929057 7.816109 6.534950 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649020 5.638951 6.474495 7.246073 7.254658 33 H 3.121893 3.604834 4.014653 4.035524 3.598849 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993998 5.048542 4.095294 36 H 7.295112 8.312034 9.598532 10.022269 9.203340 37 H 8.338209 9.149161 10.518445 11.160979 10.515013 38 H 10.059369 10.641795 12.027385 12.854189 12.386069 39 H 8.155171 8.195971 9.481317 10.612268 10.588811 40 H 5.897006 6.131495 7.471953 8.478059 8.316527 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974617 4.910844 4.965859 4.034615 45 H 3.459109 4.487516 5.711461 6.131350 5.425715 46 H 3.320587 3.653294 4.737913 5.443990 5.226287 47 H 4.006246 4.726045 5.640879 5.962964 5.409419 48 H 2.663620 3.188238 3.928232 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506807 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951919 4.910502 0.000000 35 H 2.824019 7.117039 4.795806 3.492952 0.000000 36 H 7.843566 8.688687 8.556260 5.241775 5.201964 37 H 9.137472 8.315073 9.275405 5.649693 6.813021 38 H 11.038934 9.057756 10.896004 7.036241 8.940049 39 H 9.446159 7.324260 9.455414 5.024259 8.080823 40 H 7.124825 6.403576 7.536356 2.762093 5.623169 41 H 3.368415 5.283099 4.149045 3.165931 4.518270 42 H 3.389596 8.032536 4.802511 6.928984 6.056087 43 H 2.135099 8.047848 4.125995 6.554353 4.566536 44 H 2.794042 5.150832 2.702169 3.633596 2.572182 45 H 4.099031 4.582082 3.798090 2.546471 3.019075 46 H 4.247934 7.379903 6.214290 2.662280 3.061599 47 H 4.429266 8.570762 6.827304 3.900316 2.516913 48 H 3.068389 7.874452 5.718103 3.756725 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309165 0.000000 38 H 4.710875 2.459148 0.000000 39 H 6.298192 4.957104 4.301408 0.000000 40 H 4.758640 4.297478 4.956860 2.475170 0.000000 41 H 8.213063 8.815018 10.103615 7.350918 5.444943 42 H 11.085363 12.244289 13.926221 11.589056 9.497626 43 H 9.711223 11.158559 13.134046 11.550456 9.235052 44 H 6.035326 7.109069 9.065068 8.302760 6.104979 45 H 4.819067 5.519149 7.341693 6.673112 4.592442 46 H 5.809594 6.874465 8.449166 6.369741 4.033456 47 H 5.372397 6.959693 8.856048 7.531681 5.145070 48 H 6.701139 8.108011 9.919667 8.081806 5.695764 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965286 4.514085 0.000000 45 H 4.563384 7.190072 6.074725 1.773867 0.000000 46 H 3.492370 6.400434 6.061855 4.762900 4.395574 47 H 4.894384 6.878347 5.989845 4.918712 4.817704 48 H 3.550517 5.137172 4.551643 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212693324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= 0.000014 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000017 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2854 2396. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 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 -0.000000082 -0.000001114 -0.000000787 2 9 -0.000000081 -0.000000194 -0.000000118 3 9 0.000000918 0.000001387 0.000000579 4 8 0.000000177 0.000000321 0.000000177 5 7 -0.000000667 0.000000081 0.000000687 6 7 -0.000000773 0.000000511 0.000000633 7 7 -0.000000764 0.000000745 0.000001249 8 7 0.000000131 -0.000000343 -0.000000456 9 7 -0.000000287 -0.000000088 0.000000052 10 6 -0.000000882 0.000000715 0.000001055 11 6 -0.000000717 0.000000479 0.000000811 12 6 -0.000000397 -0.000000010 0.000000225 13 6 0.000000103 0.000000068 0.000000002 14 6 0.000000326 -0.000000238 -0.000000372 15 6 0.000000784 -0.000000148 -0.000000602 16 6 0.000000094 -0.000000539 -0.000000442 17 6 -0.000000339 -0.000001006 -0.000000659 18 6 -0.000000184 -0.000000635 -0.000000593 19 6 -0.000000524 -0.000000001 -0.000000307 20 6 -0.000000119 -0.000000558 -0.000000283 21 6 -0.000000368 -0.000000909 -0.000000231 22 6 -0.000000174 -0.000000813 -0.000000437 23 6 -0.000000140 -0.000000360 -0.000000023 24 6 0.000000072 -0.000000092 0.000000281 25 6 0.000000249 -0.000000176 -0.000000214 26 6 0.000000293 0.000000359 0.000000116 27 6 0.000000523 0.000000761 0.000000278 28 6 0.000000719 0.000000972 0.000000387 29 6 0.000000629 0.000000823 0.000000303 30 6 0.000000389 0.000000415 0.000000076 31 6 0.000000279 0.000000138 0.000000037 32 1 -0.000001048 0.000000865 0.000001275 33 1 -0.000000690 0.000000469 0.000000658 34 1 0.000000187 0.000000203 0.000000032 35 1 0.000000181 -0.000000452 -0.000000470 36 1 -0.000000348 -0.000001344 -0.000000879 37 1 -0.000000640 -0.000001119 -0.000000583 38 1 -0.000000677 -0.000000913 -0.000000455 39 1 0.000000207 0.000000306 0.000000050 40 1 0.000000299 0.000000075 -0.000000186 41 1 0.000000607 0.000000901 0.000000373 42 1 0.000000757 0.000001008 0.000000379 43 1 0.000000296 0.000000274 0.000000038 44 1 -0.000000527 -0.000000229 0.000000103 45 1 -0.000000573 -0.000000273 0.000000106 46 1 0.000000922 0.000000068 -0.000000482 47 1 0.000000918 -0.000000408 -0.000000852 48 1 0.000000942 0.000000017 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000051 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 70 DE= -4.64D-11 DEPred=-3.06D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00269 0.00303 0.00351 0.00771 Eigenvalues --- 0.00898 0.00995 0.01373 0.01534 0.01645 Eigenvalues --- 0.01805 0.01886 0.02037 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02185 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02255 0.02265 0.02272 0.02289 0.02411 Eigenvalues --- 0.02442 0.02494 0.02776 0.03145 0.04475 Eigenvalues --- 0.04719 0.04842 0.05182 0.05450 0.05567 Eigenvalues --- 0.05620 0.06053 0.06512 0.06904 0.07319 Eigenvalues --- 0.07753 0.08338 0.08894 0.09628 0.12680 Eigenvalues --- 0.14973 0.15516 0.15792 0.15928 0.15976 Eigenvalues --- 0.15986 0.16002 0.16006 0.16008 0.16011 Eigenvalues --- 0.16023 0.16119 0.16137 0.16826 0.18829 Eigenvalues --- 0.19274 0.19765 0.21271 0.21789 0.21980 Eigenvalues --- 0.22261 0.22933 0.23021 0.23499 0.23723 Eigenvalues --- 0.23883 0.24413 0.24707 0.24932 0.24986 Eigenvalues --- 0.25058 0.25139 0.25338 0.25849 0.26743 Eigenvalues --- 0.28092 0.29327 0.30294 0.30533 0.31679 Eigenvalues --- 0.33342 0.33544 0.34157 0.34462 0.34519 Eigenvalues --- 0.34618 0.34722 0.34804 0.35265 0.35350 Eigenvalues --- 0.35424 0.35473 0.35481 0.35508 0.35520 Eigenvalues --- 0.35775 0.35984 0.36048 0.36169 0.36802 Eigenvalues --- 0.39082 0.39684 0.41162 0.42149 0.42518 Eigenvalues --- 0.43212 0.44506 0.45535 0.45683 0.46746 Eigenvalues --- 0.46995 0.47098 0.47564 0.47661 0.47945 Eigenvalues --- 0.48185 0.48841 0.49698 0.50913 0.51645 Eigenvalues --- 0.52972 0.53882 0.54771 0.56253 0.59526 Eigenvalues --- 0.63346 0.65544 1.26602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.10914026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30986756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.343430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972961 6.685674 2 9 0 -2.018488 10.802735 2.800190 3 9 0 2.366565 9.395200 -0.054852 4 8 0 1.083373 8.432580 4.455566 5 7 0 1.115341 11.190446 5.099052 6 7 0 2.097017 10.918151 5.982109 7 7 0 2.730075 12.575623 4.579130 8 7 0 -0.484683 7.382130 6.489050 9 7 0 3.758519 4.215879 11.982159 10 6 0 3.039221 11.773526 5.629301 11 6 0 1.511171 12.175274 4.271194 12 6 0 -0.112702 10.433351 5.106642 13 6 0 -0.057034 9.194297 4.172751 14 6 0 -1.349042 8.335062 4.371641 15 6 0 -1.352185 7.108874 3.451827 16 6 0 -1.469127 7.889816 5.802133 17 6 0 -2.181899 7.279896 8.045553 18 6 0 -0.861543 7.036549 7.767931 19 6 0 2.977807 4.698300 11.269391 20 6 0 0.125555 6.445502 8.681325 21 6 0 -0.111916 6.374149 10.061043 22 6 0 0.817367 5.800546 10.912225 23 6 0 2.015286 5.290121 10.393831 24 6 0 2.267880 5.364762 9.018333 25 6 0 1.329342 5.937682 8.175095 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173925 9.306740 1.963449 28 6 0 1.281474 9.742292 0.651782 29 6 0 0.308404 10.522345 0.047119 30 6 0 -0.810997 10.873871 0.793770 31 6 0 -0.916157 10.437340 2.103753 32 1 0 3.982972 11.823848 6.155281 33 1 0 0.886171 12.564609 3.479425 34 1 0 0.931535 8.013627 5.323169 35 1 0 -2.212461 8.963239 4.133953 36 1 0 -2.731953 7.071846 8.951960 37 1 0 -1.024049 6.787039 10.479752 38 1 0 0.627612 5.751950 11.979088 39 1 0 3.196233 4.971232 8.618318 40 1 0 1.519975 5.990411 7.109048 41 1 0 1.954605 8.701571 2.407148 42 1 0 0.428269 10.844582 -0.981054 43 1 0 -1.604696 11.481728 0.373489 44 1 0 -0.937373 11.088964 4.820662 45 1 0 -0.265809 10.108336 6.137466 46 1 0 -0.463420 6.500625 3.634178 47 1 0 -2.239530 6.496794 3.633183 48 1 0 -1.354695 7.415223 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.709115 5.418589 0.000000 4 O 4.641970 4.240218 4.787179 0.000000 5 N 5.430698 3.905889 5.599214 2.832124 0.000000 6 N 5.895809 5.203394 6.231928 3.088021 1.348193 7 N 7.617035 5.371835 5.632142 4.460012 2.190068 8 N 2.554161 5.259352 7.416517 2.774402 4.358377 9 N 9.345096 12.691298 13.177729 9.032529 10.149293 10 C 7.181379 5.875944 6.198265 4.045357 2.079053 11 C 6.595182 4.062783 5.212982 3.771573 1.346074 12 C 4.082169 3.014662 5.819410 2.420244 1.442685 13 C 4.030383 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875668 2.435816 3.841293 15 C 3.714189 3.809619 5.599391 2.948157 5.045915 16 C 1.736538 4.218834 7.161214 2.936510 4.250642 17 C 1.714008 6.320676 9.527833 4.987854 5.903056 18 C 2.541483 6.340437 8.785206 4.086975 5.318444 19 C 8.186118 11.573870 12.274892 7.997621 9.148214 20 C 3.980877 7.626936 9.489132 4.766858 6.027177 21 C 4.697981 8.715927 10.844397 6.089928 7.023122 22 C 6.071660 9.943294 11.644670 6.977593 7.933020 23 C 6.761599 10.213894 11.231653 6.782809 7.978623 24 C 6.292323 9.306440 9.928588 5.624359 7.115316 25 C 4.977393 7.985381 8.986784 4.485523 6.090925 26 C 5.255761 2.374225 3.622611 2.353468 3.021830 27 C 6.417353 3.623484 2.346008 2.642537 3.658386 28 C 7.585748 4.077983 1.340607 4.027824 4.680060 29 C 7.827124 3.615584 2.348804 4.939848 5.159412 30 C 6.910548 2.342822 3.606040 4.791376 4.727203 31 C 5.590325 1.354131 4.064713 3.680789 3.696751 32 H 7.958656 6.951031 6.861257 4.774663 3.120917 33 H 6.794849 3.464478 4.972709 4.250342 2.136359 34 H 4.125040 4.779873 5.735082 0.975353 3.190015 35 H 2.837853 2.280415 6.220944 3.353738 4.118997 36 H 2.449669 7.229996 10.607333 6.051931 6.827110 37 H 4.422243 8.722981 11.369989 6.590892 7.274540 38 H 6.770291 10.805760 12.693027 7.999805 8.783509 39 H 7.118047 9.749378 9.771578 5.811507 7.442714 40 H 4.918929 7.365151 7.976889 3.632599 5.589649 41 H 6.558009 4.511634 2.590806 2.242190 3.761012 42 H 8.861001 4.504017 2.591438 5.983624 6.128570 43 H 7.348252 2.553651 4.506439 5.760762 5.460255 44 H 4.157639 2.309338 6.128252 3.357542 2.073990 45 H 3.482615 3.832948 6.766296 2.730796 2.038834 46 H 4.209655 4.649938 5.476890 2.607623 5.160694 47 H 3.466758 4.391340 6.574076 3.932590 5.952672 48 H 4.608266 3.474725 4.879399 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407449 6.399596 0.000000 9 N 9.147767 11.213735 7.629165 0.000000 10 C 1.320563 1.357126 5.695737 9.899203 0.000000 11 C 2.202454 1.319406 5.645932 11.307587 2.083457 12 C 2.425764 3.598469 3.370367 10.045698 3.464658 13 C 3.299300 4.400737 2.971881 10.016484 4.284944 14 C 4.597965 5.887666 2.477623 10.048623 5.715032 15 C 5.727993 6.915273 3.170481 10.356412 6.766447 16 C 4.681943 6.409822 1.303353 8.889253 5.953005 17 C 5.983630 8.011760 2.305145 7.757166 7.300074 18 C 5.197025 7.331406 1.377311 6.860092 6.498357 19 C 8.210827 10.337948 6.484091 1.162016 9.048381 20 C 5.583639 7.822398 2.460840 5.391210 6.796480 21 C 6.493461 8.751375 3.730163 4.830019 7.663111 22 C 7.220348 9.469330 4.874548 3.508034 8.277826 23 C 7.151551 9.348808 5.086615 2.591456 8.110716 24 C 6.331507 8.480370 4.247782 3.510869 7.290594 25 C 5.495779 7.678234 2.867031 4.833140 6.592558 26 C 4.047802 4.375079 4.429343 11.356320 4.673524 27 C 4.427005 4.466429 5.190007 11.531329 4.796127 28 C 5.519071 5.054728 6.539371 12.847352 5.656084 29 C 6.211272 5.533495 7.210299 13.932695 6.339051 30 C 5.947887 5.455649 6.688419 13.798166 6.246272 31 C 4.934778 4.898444 5.362025 12.575455 5.464421 32 H 2.099310 2.149225 6.308740 9.585618 1.081598 33 H 3.231160 2.146963 6.147778 12.257575 3.143788 34 H 3.198251 4.959854 1.940036 8.170488 4.321215 35 H 5.080252 6.138091 3.321386 10.944605 6.141167 36 H 6.850768 8.902075 3.348495 7.711348 8.151827 37 H 6.858275 9.078463 4.070719 5.633920 8.056183 38 H 8.050624 10.283104 5.833970 3.487420 9.077170 39 H 6.597251 8.623173 4.888288 3.493157 7.431694 40 H 5.087788 7.157502 2.517923 5.648651 6.159722 41 H 4.208782 4.508563 4.934874 10.726434 4.582092 42 H 7.160710 6.261826 8.283991 14.935701 7.167761 43 H 6.743658 6.137936 7.447229 14.707749 7.019592 44 H 3.253561 3.964677 4.090118 10.980790 4.115315 45 H 2.502576 4.182253 2.757484 9.223703 3.735547 46 H 5.619889 6.927983 2.987942 9.629830 6.637205 47 H 6.623556 7.908473 3.466884 10.530174 7.726163 48 H 6.082409 6.931893 4.177895 11.320042 6.979333 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965327 2.520033 1.502987 2.479412 17 C 7.200644 4.781533 4.814414 3.912116 4.671187 18 C 6.653077 4.379667 4.269477 3.668593 4.344504 19 C 10.345575 8.967805 8.932332 8.917769 9.256025 20 C 7.362029 5.360790 5.283603 4.931353 5.474616 21 C 8.355227 6.404936 6.529030 6.143692 6.764600 22 C 9.231566 7.485500 7.596225 7.341412 7.878846 23 C 9.227467 7.676947 7.631444 7.540367 7.927114 24 C 8.336127 6.830746 6.599260 6.595192 6.865332 25 C 7.360778 5.630802 5.342877 5.233300 5.556216 26 C 3.298545 2.513519 1.523521 2.534445 2.996439 27 C 3.697013 3.578313 2.531584 3.620623 3.664302 28 C 4.367185 4.718799 3.806458 4.768361 4.659539 29 C 4.692721 5.077797 4.349494 5.121800 5.099155 30 C 4.379337 4.391189 3.847979 4.419978 4.640404 31 C 3.689191 3.108520 2.562030 3.122544 3.617473 32 H 3.127793 4.450581 5.212160 6.616901 7.616005 33 H 1.081251 2.861440 3.567820 4.866344 5.897121 34 H 4.331505 2.644311 1.922164 2.491938 3.088021 35 H 4.919495 2.741595 2.168124 1.093890 2.155003 36 H 8.121492 5.739918 5.873740 4.948482 5.670678 37 H 8.602710 6.557169 6.819698 6.309597 7.042938 38 H 10.072308 8.348299 8.559053 8.273625 8.858612 39 H 8.581093 7.288050 6.941261 7.071715 7.207652 40 H 6.804853 5.139550 4.623168 4.606739 4.782837 41 H 3.967103 3.815768 2.721548 3.861042 3.816136 42 H 5.525352 6.125504 5.433292 6.173157 6.064319 43 H 5.038029 5.072266 4.697019 5.094320 5.353670 44 H 2.734474 1.091648 2.187361 2.820473 4.229290 45 H 3.303462 1.091639 2.176962 2.726909 4.170089 46 H 6.042056 4.213963 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241378 5.755246 10.300164 6.765642 27 C 4.871231 7.236134 6.556593 10.540032 7.376695 28 C 6.125650 8.527966 7.909055 11.876575 8.756628 29 C 6.573432 8.982763 8.551637 12.922252 9.550057 30 C 5.866977 8.208799 7.960309 12.737007 9.094015 31 C 4.524784 6.846645 6.606911 11.493844 7.764302 32 H 6.732511 7.888362 6.999156 8.828245 7.084290 33 H 5.726787 7.628288 7.211465 11.266646 8.067327 34 H 2.451104 4.200381 3.185384 7.108880 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699467 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826421 2.740228 2.728120 4.582708 2.161615 38 H 6.864515 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774983 4.030345 2.683311 4.593830 2.150249 41 H 4.889459 7.136066 6.280206 9.778163 6.913796 42 H 7.638218 10.049856 9.628576 13.940958 10.620975 43 H 6.510790 8.766364 8.659658 13.628460 9.868003 44 H 3.388303 5.143712 5.011408 9.887129 6.131581 45 H 2.546027 3.913090 3.528341 8.131801 4.476689 46 H 2.764295 4.797985 4.187318 8.566615 5.081695 47 H 2.690423 4.481693 4.391620 9.421616 5.574943 48 H 3.434131 5.704589 5.400960 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037597 9.080602 9.038034 7.930062 6.717722 27 C 8.707727 9.617751 9.376164 8.155202 7.068186 28 C 10.090596 11.001339 10.736285 9.493943 8.430753 29 C 10.847252 11.857696 11.719388 10.531994 9.387515 30 C 10.325626 11.435617 11.459812 10.366928 9.134055 31 C 8.970774 10.104165 10.188847 9.147708 7.883551 32 H 7.856354 8.302393 8.032850 7.270378 6.765231 33 H 9.090416 10.050064 10.099608 9.188385 8.133995 34 H 5.120949 6.012346 5.856928 4.738833 3.549828 35 H 6.800447 8.070159 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262537 9.057902 8.684974 7.412166 6.426449 42 H 11.924952 12.924542 12.757690 11.549907 10.427112 43 H 11.052803 12.215039 12.322642 11.275968 10.010499 44 H 7.097355 8.255521 8.567671 7.788491 6.551788 45 H 5.418698 6.521399 6.821673 6.100859 4.908237 46 H 6.437713 7.422971 7.300836 6.143233 4.914349 47 H 6.771939 7.925518 8.078729 7.113233 5.803311 48 H 7.827886 8.929390 8.929061 7.816116 6.534956 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826118 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649036 5.638975 6.474525 7.246102 7.254681 33 H 3.121883 3.604816 4.014637 4.035515 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993998 5.048542 4.095294 36 H 7.295114 8.312034 9.598532 10.022270 9.203343 37 H 8.338224 9.149175 10.518458 11.160994 10.515029 38 H 10.059380 10.641805 12.027395 12.854199 12.386081 39 H 8.155156 8.195954 9.481299 10.612251 10.588796 40 H 5.896987 6.131474 7.471933 8.478041 8.316510 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965856 4.034612 45 H 3.459108 4.487518 5.711463 6.131350 5.425713 46 H 3.320583 3.653288 4.737905 5.443982 5.226280 47 H 4.006245 4.726043 5.640876 5.962960 5.409415 48 H 2.663619 3.188237 3.928229 4.239070 3.853191 31 32 33 34 35 31 C 0.000000 32 H 6.506823 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951915 4.910488 0.000000 35 H 2.824020 7.117039 4.795810 3.492952 0.000000 36 H 7.843570 8.688679 8.556278 5.241775 5.201964 37 H 9.137489 8.315092 9.275443 5.649706 6.813028 38 H 11.038946 9.057765 10.896029 7.036249 8.940053 39 H 9.446145 7.324197 9.455368 5.024245 8.080819 40 H 7.124808 6.403515 7.536308 2.762069 5.623165 41 H 3.368415 5.283123 4.149023 3.165931 4.518270 42 H 3.389596 8.032568 4.802504 6.928984 6.056087 43 H 2.135099 8.047869 4.126002 6.554352 4.566536 44 H 2.794039 5.150830 2.702176 3.633597 2.572183 45 H 4.099029 4.582078 3.798094 2.546472 3.019067 46 H 4.247929 7.379910 6.214278 2.662286 3.061599 47 H 4.429264 8.570765 6.827300 3.900319 2.516914 48 H 3.068384 7.874464 5.718095 3.756731 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309156 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298197 4.957104 4.301407 0.000000 40 H 4.758647 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815030 10.103623 7.350899 5.444920 42 H 11.085364 12.244303 13.926231 11.589039 9.497607 43 H 9.711227 11.158576 13.134058 11.550442 9.235036 44 H 6.035344 7.109105 9.065096 8.302743 6.104958 45 H 4.819077 5.519184 7.341719 6.673096 4.592418 46 H 5.809590 6.874462 8.449165 6.369754 4.033472 47 H 5.372387 6.959680 8.856038 7.531695 5.145089 48 H 6.701134 8.108009 9.919666 8.081814 5.695774 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190072 6.074723 1.773867 0.000000 46 H 3.492365 6.400425 6.061848 4.762902 4.395576 47 H 4.894382 6.878343 5.989841 4.918714 4.817701 48 H 3.550518 5.137166 4.551636 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211635736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3557. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3248 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3557. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3587 1031. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000301 -0.000001069 -0.000000790 2 9 -0.000000046 -0.000000210 -0.000000182 3 9 0.000001008 0.000001370 0.000000526 4 8 0.000000335 0.000000323 0.000000013 5 7 -0.000000618 0.000000330 0.000000480 6 7 -0.000000688 0.000000352 0.000000809 7 7 -0.000000885 0.000000793 0.000001100 8 7 -0.000000087 -0.000000360 -0.000000366 9 7 -0.000000249 -0.000000090 0.000000062 10 6 -0.000000910 0.000000646 0.000001066 11 6 -0.000000847 0.000000420 0.000000893 12 6 -0.000000346 -0.000000212 0.000000142 13 6 -0.000000008 0.000000348 0.000000048 14 6 0.000000299 -0.000000307 -0.000000464 15 6 0.000000806 -0.000000165 -0.000000529 16 6 0.000000363 -0.000000583 -0.000000374 17 6 -0.000000180 -0.000000991 -0.000000778 18 6 -0.000000052 -0.000000723 -0.000000499 19 6 -0.000000197 -0.000000235 0.000000024 20 6 -0.000000169 -0.000000545 -0.000000287 21 6 -0.000000454 -0.000000785 -0.000000537 22 6 -0.000000376 -0.000000732 -0.000000341 23 6 -0.000000233 -0.000000298 -0.000000053 24 6 0.000000017 -0.000000012 -0.000000145 25 6 0.000000125 -0.000000179 -0.000000220 26 6 0.000000367 0.000000294 0.000000134 27 6 0.000000565 0.000000741 0.000000306 28 6 0.000000579 0.000001035 0.000000460 29 6 0.000000688 0.000000804 0.000000263 30 6 0.000000369 0.000000405 0.000000131 31 6 0.000000169 0.000000258 -0.000000011 32 1 -0.000000990 0.000000855 0.000001286 33 1 -0.000000630 0.000000458 0.000000741 34 1 0.000000143 0.000000120 0.000000184 35 1 0.000000135 -0.000000468 -0.000000468 36 1 -0.000000318 -0.000001354 -0.000000852 37 1 -0.000000601 -0.000001101 -0.000000567 38 1 -0.000000651 -0.000000905 -0.000000346 39 1 0.000000265 0.000000258 0.000000074 40 1 0.000000283 0.000000066 -0.000000114 41 1 0.000000609 0.000000906 0.000000364 42 1 0.000000763 0.000001007 0.000000389 43 1 0.000000298 0.000000266 0.000000055 44 1 -0.000000553 -0.000000240 0.000000091 45 1 -0.000000581 -0.000000208 0.000000152 46 1 0.000000917 0.000000084 -0.000000495 47 1 0.000000914 -0.000000396 -0.000000858 48 1 0.000000950 0.000000032 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000040 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 71 DE= -2.50D-11 DEPred=-5.34D-12 R= 4.68D+00 Trust test= 4.68D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00261 0.00310 0.00361 0.00772 Eigenvalues --- 0.00910 0.00989 0.01395 0.01526 0.01647 Eigenvalues --- 0.01806 0.01888 0.02039 0.02078 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02195 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02255 0.02264 0.02272 0.02293 0.02403 Eigenvalues --- 0.02457 0.02497 0.02781 0.03161 0.04521 Eigenvalues --- 0.04731 0.04879 0.05183 0.05434 0.05567 Eigenvalues --- 0.05621 0.06026 0.06503 0.06911 0.07218 Eigenvalues --- 0.07702 0.08333 0.08892 0.09635 0.12688 Eigenvalues --- 0.14960 0.15503 0.15839 0.15929 0.15967 Eigenvalues --- 0.15987 0.16002 0.16006 0.16008 0.16011 Eigenvalues --- 0.16027 0.16120 0.16132 0.16833 0.18773 Eigenvalues --- 0.19288 0.19739 0.21342 0.21908 0.21992 Eigenvalues --- 0.22261 0.22966 0.23009 0.23531 0.23736 Eigenvalues --- 0.23901 0.24502 0.24702 0.24932 0.24989 Eigenvalues --- 0.25057 0.25167 0.25343 0.25849 0.26795 Eigenvalues --- 0.28156 0.29331 0.30273 0.30561 0.31621 Eigenvalues --- 0.33295 0.33617 0.34175 0.34455 0.34520 Eigenvalues --- 0.34629 0.34721 0.34804 0.35231 0.35347 Eigenvalues --- 0.35424 0.35471 0.35478 0.35506 0.35521 Eigenvalues --- 0.35781 0.35984 0.36043 0.36164 0.36804 Eigenvalues --- 0.39100 0.39721 0.41133 0.42149 0.42509 Eigenvalues --- 0.43222 0.44542 0.45544 0.45696 0.46721 Eigenvalues --- 0.47010 0.47117 0.47526 0.47649 0.47912 Eigenvalues --- 0.48183 0.48758 0.49773 0.50714 0.51775 Eigenvalues --- 0.52913 0.53895 0.54794 0.56250 0.59521 Eigenvalues --- 0.63400 0.65484 1.26605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.54144201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37117894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000025 0.000004 NO Predicted change in Energy=-1.008851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972966 6.685674 2 9 0 -2.018490 10.802727 2.800189 3 9 0 2.366577 9.395219 -0.054845 4 8 0 1.083377 8.432578 4.455566 5 7 0 1.115332 11.190450 5.099051 6 7 0 2.097020 10.918152 5.982094 7 7 0 2.730047 12.575647 4.579129 8 7 0 -0.484682 7.382120 6.489047 9 7 0 3.758510 4.215864 11.982160 10 6 0 3.039212 11.773539 5.629286 11 6 0 1.511144 12.175291 4.271201 12 6 0 -0.112705 10.433345 5.106645 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349038 8.335053 4.371638 15 6 0 -1.352172 7.108865 3.451825 16 6 0 -1.469124 7.889810 5.802130 17 6 0 -2.181894 7.279904 8.045555 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977799 4.698288 11.269392 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111898 6.374187 10.061047 22 6 0 0.817383 5.800581 10.912231 23 6 0 2.015281 5.290112 10.393831 24 6 0 2.267858 5.364713 9.018328 25 6 0 1.329322 5.937637 8.175090 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173932 9.306748 1.963452 28 6 0 1.281482 9.742304 0.651787 29 6 0 0.308411 10.522354 0.047123 30 6 0 -0.810994 10.873872 0.793772 31 6 0 -0.916155 10.437338 2.103754 32 1 0 3.982969 11.823863 6.155256 33 1 0 0.886132 12.564631 3.479445 34 1 0 0.931539 8.013623 5.323169 35 1 0 -2.212459 8.963227 4.133946 36 1 0 -2.731946 7.071860 8.951964 37 1 0 -1.024014 6.787112 10.479759 38 1 0 0.627643 5.752016 11.979097 39 1 0 3.196195 4.971150 8.618310 40 1 0 1.519941 5.990337 7.109038 41 1 0 1.954614 8.701582 2.407152 42 1 0 0.428277 10.844594 -0.981048 43 1 0 -1.604695 11.481727 0.373491 44 1 0 -0.937381 11.088953 4.820667 45 1 0 -0.265808 10.108329 6.137469 46 1 0 -0.463407 6.500618 3.634180 47 1 0 -2.239517 6.496783 3.633177 48 1 0 -1.354679 7.415214 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430687 3.905884 5.599206 2.832128 0.000000 6 N 5.895807 5.203390 6.231903 3.088015 1.348193 7 N 7.617022 5.371823 5.632135 4.460024 2.190068 8 N 2.554162 5.259353 7.416520 2.774403 4.358383 9 N 9.345095 12.691300 13.177734 9.032532 10.149307 10 C 7.181374 5.875936 6.198241 4.045359 2.079052 11 C 6.595165 4.062773 5.212988 3.771588 1.346074 12 C 4.082155 3.014664 5.819409 2.420244 1.442685 13 C 4.030378 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841294 15 C 3.714197 3.809622 5.599397 2.948154 5.045915 16 C 1.736539 4.218832 7.161216 2.936511 4.250642 17 C 1.714008 6.320668 9.527834 4.987852 5.903046 18 C 2.541483 6.340433 8.785208 4.086975 5.318443 19 C 8.186117 11.573871 12.274897 7.997624 9.148227 20 C 3.980877 7.626934 9.489135 4.766859 6.027180 21 C 4.697982 8.715912 10.844388 6.089916 7.023097 22 C 6.071661 9.943282 11.644663 6.977584 7.933002 23 C 6.761598 10.213894 11.231658 6.782811 7.978633 24 C 6.292321 9.306451 9.928605 5.624375 7.115354 25 C 4.977392 7.985393 8.986801 4.485541 6.090964 26 C 5.255758 2.374225 3.622611 2.353468 3.021825 27 C 6.417352 3.623484 2.346008 2.642537 3.658380 28 C 7.585748 4.077983 1.340607 4.027824 4.680052 29 C 7.827122 3.615584 2.348804 4.939848 5.159403 30 C 6.910543 2.342822 3.606040 4.791377 4.727195 31 C 5.590319 1.354131 4.064713 3.680789 3.696744 32 H 7.958655 6.951022 6.861223 4.774661 3.120917 33 H 6.794826 3.464466 4.972735 4.250362 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190022 35 H 2.837852 2.280415 6.220945 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827098 37 H 4.422244 8.722955 11.369969 6.590869 7.274490 38 H 6.770292 10.805742 12.693013 7.999789 8.783475 39 H 7.118045 9.749398 9.771605 5.811534 7.442773 40 H 4.918925 7.365173 7.976919 3.632636 5.589717 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861000 4.504017 2.591438 5.983624 6.128562 43 H 7.348246 2.553650 4.506439 5.760762 5.460248 44 H 4.157618 2.309340 6.128253 3.357542 2.073989 45 H 3.482604 3.832952 6.766294 2.730794 2.038835 46 H 4.209662 4.649942 5.476900 2.607620 5.160696 47 H 3.466772 4.391341 6.574081 3.932588 5.952672 48 H 4.608274 3.474730 4.879402 3.345546 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407460 6.399609 0.000000 9 N 9.147786 11.213767 7.629165 0.000000 10 C 1.320563 1.357126 5.695751 9.899234 0.000000 11 C 2.202454 1.319406 5.645941 11.307609 2.083457 12 C 2.425765 3.598468 3.370367 10.045700 3.464658 13 C 3.299295 4.400739 2.971882 10.016486 4.284942 14 C 4.597965 5.887667 2.477622 10.048622 5.715033 15 C 5.727988 6.915276 3.170477 10.356406 6.766445 16 C 4.681947 6.409824 1.303353 8.889253 5.953010 17 C 5.983630 8.011752 2.305145 7.757165 7.300073 18 C 5.197032 7.331410 1.377311 6.860092 6.498365 19 C 8.210846 10.337978 6.484091 1.162016 9.048411 20 C 5.583650 7.822411 2.460840 5.391210 6.796495 21 C 6.493443 8.751354 3.730159 4.830020 7.663094 22 C 7.220336 9.469318 4.874546 3.508034 8.277817 23 C 7.151568 9.348833 5.086615 2.591456 8.110742 24 C 6.331554 8.480429 4.247784 3.510868 7.290654 25 C 5.495827 7.678290 2.867034 4.833140 6.592616 26 C 4.047789 4.375075 4.429344 11.356322 4.673512 27 C 4.426985 4.466426 5.190009 11.531333 4.796110 28 C 5.519048 5.054720 6.539374 12.847356 5.656062 29 C 6.211252 5.533481 7.210301 13.932699 6.339028 30 C 5.947872 5.455634 6.688420 13.798169 6.246253 31 C 4.934767 4.898433 5.362025 12.575458 5.464407 32 H 2.099310 2.149225 6.308756 9.585657 1.081598 33 H 3.231160 2.146963 6.147784 12.257595 3.143788 34 H 3.198252 4.959868 1.940038 8.170490 4.321222 35 H 5.080255 6.138089 3.321387 10.944605 6.141168 36 H 6.850767 8.902063 3.348495 7.711344 8.151824 37 H 6.858231 9.078411 4.070712 5.633921 8.056137 38 H 8.050595 10.283072 5.833966 3.487421 9.077142 39 H 6.597322 8.623263 4.888292 3.493156 7.431783 40 H 5.087866 7.157591 2.517929 5.648651 6.159811 41 H 4.208761 4.508566 4.934877 10.726438 4.582076 42 H 7.160689 6.261810 8.283993 14.935705 7.167736 43 H 6.743644 6.137919 7.447230 14.707751 7.019574 44 H 3.253564 3.964673 4.090114 10.980789 4.115315 45 H 2.502581 4.182253 2.757485 9.223702 3.735550 46 H 5.619883 6.927991 2.987936 9.629821 6.637204 47 H 6.623554 7.908476 3.466880 10.530168 7.726163 48 H 6.082400 6.931893 4.177891 11.320035 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200631 4.781519 4.814409 3.912116 4.671193 18 C 6.653076 4.379660 4.269475 3.668592 4.344504 19 C 10.345595 8.967806 8.932333 8.917768 9.256019 20 C 7.362035 5.360786 5.283602 4.931353 5.474614 21 C 8.355202 6.404910 6.529016 6.143687 6.764603 22 C 9.231550 7.485479 7.596214 7.341409 7.878847 23 C 9.227483 7.676947 7.631445 7.540366 7.927109 24 C 8.336174 6.830767 6.599274 6.595194 6.865322 25 C 7.360824 5.630825 5.342893 5.233303 5.556205 26 C 3.298547 2.513518 1.523521 2.534446 2.996442 27 C 3.697020 3.578311 2.531584 3.620625 3.664307 28 C 4.367188 4.718798 3.806458 4.768363 4.659544 29 C 4.692718 5.077796 4.349494 5.121801 5.099160 30 C 4.379329 4.391189 3.847979 4.419979 4.640409 31 C 3.689185 3.108520 2.562031 3.122545 3.617476 32 H 3.127792 4.450581 5.212155 6.616901 7.616001 33 H 1.081251 2.861439 3.567829 4.866346 5.897131 34 H 4.331520 2.644312 1.922165 2.491939 3.088017 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121475 5.739903 5.873735 4.948482 5.670685 37 H 8.602656 6.557123 6.819672 6.309588 7.042944 38 H 10.072274 8.348267 8.559036 8.273619 8.858616 39 H 8.581166 7.288086 6.941284 7.071719 7.207638 40 H 6.804929 5.139595 4.623199 4.606745 4.782818 41 H 3.967115 3.815766 2.721548 3.861045 3.816140 42 H 5.525349 6.125503 5.433292 6.173159 6.064325 43 H 5.038018 5.072266 4.697019 5.094320 5.353674 44 H 2.734468 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042066 4.213963 2.776885 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027774 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236134 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909056 11.876579 8.756630 29 C 6.573433 8.982762 8.551637 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737009 9.094014 31 C 4.524783 6.846640 6.606909 11.493846 7.764301 32 H 6.732518 7.888367 6.999169 8.828282 7.084311 33 H 5.726784 7.628269 7.211461 11.266663 8.067330 34 H 2.451105 4.200380 3.185384 7.108882 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826415 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778168 6.913798 42 H 7.638219 10.049854 9.628576 13.940962 10.620976 43 H 6.510789 8.766359 8.659655 13.628461 9.868002 44 H 3.388294 5.143692 5.011397 9.887128 6.131572 45 H 2.546026 3.913076 3.528333 8.131799 4.476683 46 H 2.764295 4.797990 4.187317 8.566607 5.081691 47 H 2.690424 4.481704 4.391623 9.421611 5.574943 48 H 3.434131 5.704595 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037585 9.080591 9.038036 7.930076 6.717736 27 C 8.707716 9.617742 9.376167 8.155218 7.068203 28 C 10.090585 11.001331 10.736289 9.493959 8.430769 29 C 10.847240 11.857687 11.719391 10.532009 9.387530 30 C 10.325613 11.435606 11.459814 10.366942 9.134069 31 C 8.970760 10.104154 10.188848 9.147721 7.883565 32 H 7.856342 8.302389 8.032883 7.270447 6.765295 33 H 9.090388 10.050045 10.099621 9.188428 8.134036 34 H 5.120938 6.012337 5.856930 4.738847 3.549845 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262527 9.057895 8.684978 7.412184 6.426467 42 H 11.924941 12.924533 12.757693 11.549921 10.427127 43 H 11.052790 12.215028 12.322643 11.275981 10.010511 44 H 7.097326 8.255497 8.567667 7.788507 6.551805 45 H 5.418668 6.521376 6.821671 6.100877 4.908259 46 H 6.437714 7.422970 7.300829 6.143219 4.914335 47 H 6.771950 7.925525 8.078725 7.113217 5.803294 48 H 7.827887 8.929389 8.929055 7.816106 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649021 5.638952 6.474495 7.246074 7.254658 33 H 3.121896 3.604839 4.014659 4.035528 3.598852 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993998 5.048542 4.095294 36 H 7.295111 8.312033 9.598532 10.022268 9.203339 37 H 8.338200 9.149153 10.518437 11.160971 10.515005 38 H 10.059363 10.641790 12.027380 12.854183 12.386064 39 H 8.155180 8.195980 9.481325 10.612276 10.588819 40 H 5.897016 6.131505 7.471962 8.478067 8.316535 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320588 3.653296 4.737915 5.443991 5.226288 47 H 4.006247 4.726047 5.640880 5.962964 5.409419 48 H 2.663621 3.188239 3.928233 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506807 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951921 4.910505 0.000000 35 H 2.824019 7.117040 4.795805 3.492953 0.000000 36 H 7.843565 8.688682 8.556254 5.241774 5.201964 37 H 9.137463 8.315050 9.275386 5.649685 6.813018 38 H 11.038929 9.057740 10.895991 7.036235 8.940047 39 H 9.446168 7.324297 9.455437 5.024268 8.080826 40 H 7.124834 6.403611 7.536379 2.762107 5.623172 41 H 3.368415 5.283100 4.149050 3.165932 4.518271 42 H 3.389596 8.032536 4.802516 6.928984 6.056087 43 H 2.135099 8.047848 4.125997 6.554353 4.566535 44 H 2.794041 5.150832 2.702166 3.633597 2.572182 45 H 4.099031 4.582083 3.798089 2.546472 3.019074 46 H 4.247934 7.379906 6.214294 2.662281 3.061599 47 H 4.429266 8.570764 6.827305 3.900317 2.516913 48 H 3.068389 7.874453 5.718106 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309171 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758636 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815010 10.103609 7.350927 5.444954 42 H 11.085362 12.244281 13.926215 11.589064 9.497634 43 H 9.711222 11.158551 13.134040 11.550464 9.235059 44 H 6.035322 7.109055 9.065060 8.302775 6.104995 45 H 4.819062 5.519133 7.341684 6.673129 4.592462 46 H 5.809596 6.874468 8.449167 6.369734 4.033447 47 H 5.372401 6.959699 8.856052 7.531671 5.145058 48 H 6.701141 8.108012 9.919668 8.081801 5.695758 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965285 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492373 6.400434 6.061854 4.762900 4.395574 47 H 4.894386 6.878348 5.989844 4.918711 4.817703 48 H 3.550518 5.137172 4.551643 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211542574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000021 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3116 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1404. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1331 706. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000025 -0.000001071 -0.000000754 2 9 -0.000000045 -0.000000208 -0.000000144 3 9 0.000000930 0.000001379 0.000000568 4 8 0.000000245 0.000000402 0.000000085 5 7 -0.000000588 0.000000070 0.000000887 6 7 -0.000000883 0.000000574 0.000000468 7 7 -0.000000573 0.000000848 0.000001206 8 7 0.000000054 -0.000000287 -0.000000498 9 7 -0.000000358 -0.000000043 -0.000000013 10 6 -0.000000928 0.000000626 0.000001158 11 6 -0.000000869 0.000000340 0.000000764 12 6 -0.000000358 0.000000088 0.000000195 13 6 0.000000105 0.000000008 -0.000000018 14 6 0.000000261 -0.000000293 -0.000000391 15 6 0.000000781 -0.000000126 -0.000000571 16 6 0.000000094 -0.000000556 -0.000000457 17 6 -0.000000337 -0.000001059 -0.000000726 18 6 -0.000000123 -0.000000647 -0.000000472 19 6 -0.000000050 -0.000000282 0.000000119 20 6 -0.000000134 -0.000000551 -0.000000367 21 6 -0.000000411 -0.000000871 -0.000000298 22 6 -0.000000487 -0.000000701 -0.000000334 23 6 -0.000000253 -0.000000291 -0.000000163 24 6 0.000000117 -0.000000042 -0.000000026 25 6 0.000000140 -0.000000121 -0.000000249 26 6 0.000000289 0.000000329 0.000000096 27 6 0.000000468 0.000000776 0.000000360 28 6 0.000000767 0.000000962 0.000000382 29 6 0.000000640 0.000000814 0.000000285 30 6 0.000000327 0.000000437 0.000000145 31 6 0.000000278 0.000000134 0.000000064 32 1 -0.000001023 0.000000879 0.000001268 33 1 -0.000000687 0.000000494 0.000000652 34 1 0.000000161 0.000000163 0.000000083 35 1 0.000000189 -0.000000458 -0.000000467 36 1 -0.000000382 -0.000001341 -0.000000879 37 1 -0.000000628 -0.000001158 -0.000000561 38 1 -0.000000668 -0.000000944 -0.000000372 39 1 0.000000286 0.000000289 0.000000055 40 1 0.000000336 0.000000072 -0.000000152 41 1 0.000000595 0.000000890 0.000000372 42 1 0.000000765 0.000001018 0.000000352 43 1 0.000000295 0.000000280 0.000000024 44 1 -0.000000557 -0.000000238 0.000000145 45 1 -0.000000553 -0.000000275 0.000000055 46 1 0.000000925 0.000000075 -0.000000482 47 1 0.000000933 -0.000000406 -0.000000867 48 1 0.000000939 0.000000021 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 RMS 0.000000563 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 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 72 DE= 5.41D-11 DEPred=-1.01D-11 R=-5.36D+00 Trust test=-5.36D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00223 0.00286 0.00301 0.00356 0.00770 Eigenvalues --- 0.00904 0.00999 0.01349 0.01544 0.01645 Eigenvalues --- 0.01805 0.01888 0.02039 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02185 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02235 0.02244 Eigenvalues --- 0.02255 0.02265 0.02272 0.02292 0.02409 Eigenvalues --- 0.02433 0.02494 0.02777 0.03147 0.04398 Eigenvalues --- 0.04708 0.04853 0.05186 0.05441 0.05569 Eigenvalues --- 0.05619 0.06053 0.06514 0.06928 0.07388 Eigenvalues --- 0.07802 0.08334 0.08891 0.09620 0.12697 Eigenvalues --- 0.14973 0.15521 0.15795 0.15929 0.15974 Eigenvalues --- 0.15986 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16027 0.16120 0.16134 0.16813 0.18815 Eigenvalues --- 0.19278 0.19729 0.21277 0.21623 0.21991 Eigenvalues --- 0.22266 0.22978 0.23023 0.23538 0.23753 Eigenvalues --- 0.23892 0.24391 0.24705 0.24928 0.24990 Eigenvalues --- 0.25066 0.25133 0.25335 0.25849 0.26698 Eigenvalues --- 0.28097 0.29335 0.30288 0.30519 0.31709 Eigenvalues --- 0.33346 0.33591 0.34102 0.34465 0.34521 Eigenvalues --- 0.34600 0.34724 0.34804 0.35281 0.35349 Eigenvalues --- 0.35424 0.35468 0.35479 0.35507 0.35523 Eigenvalues --- 0.35771 0.35986 0.36076 0.36198 0.36816 Eigenvalues --- 0.39084 0.39762 0.41235 0.42146 0.42506 Eigenvalues --- 0.43150 0.44364 0.45209 0.45570 0.46713 Eigenvalues --- 0.47012 0.47137 0.47552 0.47739 0.47921 Eigenvalues --- 0.48191 0.48867 0.49618 0.50884 0.51188 Eigenvalues --- 0.53022 0.53896 0.54781 0.56329 0.59541 Eigenvalues --- 0.63510 0.65625 1.26635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.13392725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23174894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77603 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89757 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24719 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D2 3.11787 -0.00000 0.00000 -0.00001 -0.00001 3.11786 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10721 D10 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10432 0.00000 0.00000 -0.00000 -0.00000 -3.10432 D13 0.04525 0.00000 0.00000 -0.00000 -0.00000 0.04524 D14 -1.58356 -0.00000 0.00000 -0.00003 -0.00003 -1.58358 D15 2.55362 -0.00000 0.00000 -0.00003 -0.00003 2.55359 D16 0.51161 -0.00000 0.00000 -0.00003 -0.00003 0.51158 D17 1.51155 -0.00000 0.00000 -0.00002 -0.00002 1.51153 D18 -0.63446 -0.00000 0.00000 -0.00003 -0.00003 -0.63449 D19 -2.67647 -0.00000 0.00000 -0.00003 -0.00003 -2.67649 D20 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D23 -3.13586 0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00415 -0.00000 0.00000 0.00000 0.00000 0.00415 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 0.00001 0.00001 -3.12467 D28 0.01294 -0.00000 0.00000 -0.00000 -0.00000 0.01294 D29 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D30 0.90108 -0.00000 0.00000 -0.00002 -0.00002 0.90107 D31 3.01985 -0.00000 0.00000 -0.00001 -0.00001 3.01983 D32 -1.15019 -0.00000 0.00000 -0.00002 -0.00002 -1.15021 D33 3.03379 -0.00000 0.00000 -0.00001 -0.00001 3.03378 D34 -1.13063 -0.00000 0.00000 -0.00001 -0.00001 -1.13064 D35 0.98251 -0.00000 0.00000 -0.00001 -0.00001 0.98250 D36 -1.16052 -0.00000 0.00000 -0.00001 -0.00001 -1.16053 D37 0.95825 0.00000 0.00000 -0.00001 -0.00001 0.95824 D38 3.07139 -0.00000 0.00000 -0.00001 -0.00001 3.07138 D39 -1.04338 0.00000 0.00000 -0.00001 -0.00001 -1.04339 D40 1.08499 -0.00000 0.00000 -0.00001 -0.00001 1.08498 D41 -3.13419 0.00000 0.00000 -0.00001 -0.00001 -3.13420 D42 3.12512 -0.00000 0.00000 -0.00001 -0.00001 3.12511 D43 -1.02970 -0.00000 0.00000 -0.00001 -0.00001 -1.02970 D44 1.03431 0.00000 0.00000 -0.00001 -0.00001 1.03430 D45 1.01971 -0.00000 0.00000 -0.00001 -0.00001 1.01971 D46 -3.13511 -0.00000 0.00000 -0.00001 -0.00001 -3.13511 D47 -1.07110 -0.00000 0.00000 -0.00001 -0.00001 -1.07111 D48 -0.01880 0.00000 0.00000 0.00000 0.00000 -0.01879 D49 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D50 2.06341 -0.00000 0.00000 0.00000 0.00000 2.06342 D51 -1.05967 -0.00000 0.00000 0.00000 0.00000 -1.05967 D52 -2.11628 0.00000 0.00000 0.00000 0.00000 -2.11628 D53 1.04382 0.00000 0.00000 0.00000 0.00000 1.04382 D54 1.00294 0.00000 0.00000 -0.00000 -0.00000 1.00294 D55 3.09920 0.00000 0.00000 -0.00000 -0.00000 3.09919 D56 -1.09085 0.00000 0.00000 -0.00000 -0.00000 -1.09085 D57 -1.13508 -0.00000 0.00000 -0.00001 -0.00001 -1.13508 D58 0.96117 -0.00000 0.00000 -0.00001 -0.00001 0.96117 D59 3.05432 -0.00000 0.00000 -0.00001 -0.00001 3.05431 D60 3.08216 0.00000 0.00000 -0.00000 -0.00000 3.08215 D61 -1.10478 0.00000 0.00000 -0.00001 -0.00001 -1.10478 D62 0.98837 0.00000 0.00000 -0.00001 -0.00001 0.98836 D63 2.35942 0.00000 0.00000 0.00003 0.00003 2.35945 D64 -0.80839 0.00000 0.00000 0.00002 0.00002 -0.80837 D65 -1.77615 0.00000 0.00000 0.00003 0.00003 -1.77612 D66 1.33923 0.00000 0.00000 0.00002 0.00002 1.33925 D67 0.29864 0.00000 0.00000 0.00003 0.00003 0.29867 D68 -2.86917 0.00000 0.00000 0.00002 0.00002 -2.86915 D69 -0.01265 -0.00000 0.00000 -0.00000 -0.00000 -0.01265 D70 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D71 3.10251 -0.00000 0.00000 0.00000 0.00000 3.10251 D72 -0.02255 0.00000 0.00000 0.00000 0.00000 -0.02254 D73 2.87326 0.00000 0.00000 0.00005 0.00005 2.87330 D74 -0.27079 0.00000 0.00000 0.00005 0.00005 -0.27075 D75 -0.28572 0.00000 0.00000 0.00005 0.00005 -0.28567 D76 2.85342 0.00000 0.00000 0.00005 0.00005 2.85346 D77 3.12776 -0.00000 0.00000 0.00000 0.00000 3.12776 D78 -0.03377 0.00000 0.00000 0.00000 0.00000 -0.03376 D79 -0.01140 -0.00000 0.00000 0.00000 0.00000 -0.01140 D80 3.11026 0.00000 0.00000 0.00000 0.00000 3.11026 D81 -3.13085 -0.00000 0.00000 -0.00000 -0.00000 -3.13085 D82 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D83 0.00834 -0.00000 0.00000 -0.00000 -0.00000 0.00834 D84 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D85 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D87 -3.11563 -0.00000 0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 -0.00000 0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00855 D92 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 0.00000 0.00000 3.13943 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13847 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12462 -0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 -0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.860500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961783 7.972948 6.685671 2 9 0 -2.018488 10.802742 2.800192 3 9 0 2.366552 9.395188 -0.054861 4 8 0 1.083369 8.432580 4.455564 5 7 0 1.115351 11.190439 5.099053 6 7 0 2.097014 10.918145 5.982125 7 7 0 2.730102 12.575599 4.579139 8 7 0 -0.484684 7.382138 6.489052 9 7 0 3.758528 4.215901 11.982162 10 6 0 3.039228 11.773509 5.629322 11 6 0 1.511199 12.175256 4.271190 12 6 0 -0.112699 10.433355 5.106639 13 6 0 -0.057036 9.194299 4.172750 14 6 0 -1.349046 8.335068 4.371643 15 6 0 -1.352197 7.108883 3.451826 16 6 0 -1.469130 7.889819 5.802133 17 6 0 -2.181904 7.279881 8.045548 18 6 0 -0.861545 7.036547 7.767930 19 6 0 2.977815 4.698318 11.269393 20 6 0 0.125555 6.445504 8.681324 21 6 0 -0.111928 6.374126 10.061039 22 6 0 0.817357 5.800528 10.912222 23 6 0 2.015291 5.290134 10.393831 24 6 0 2.267898 5.364800 9.018337 25 6 0 1.329357 5.937715 8.175099 26 6 0 0.056480 9.651384 2.723851 27 6 0 1.173917 9.306735 1.963444 28 6 0 1.281464 9.742285 0.651775 29 6 0 0.308396 10.522341 0.047115 30 6 0 -0.811002 10.873871 0.793769 31 6 0 -0.916160 10.437342 2.103753 32 1 0 3.982973 11.823829 6.155313 33 1 0 0.886213 12.564587 3.479410 34 1 0 0.931531 8.013629 5.323168 35 1 0 -2.212463 8.963250 4.133957 36 1 0 -2.731960 7.071824 8.951952 37 1 0 -1.024074 6.786991 10.479746 38 1 0 0.627592 5.751911 11.979081 39 1 0 3.196262 4.971294 8.618325 40 1 0 1.520000 5.990463 7.109054 41 1 0 1.954596 8.701564 2.407142 42 1 0 0.428259 10.844577 -0.981058 43 1 0 -1.604700 11.481731 0.373489 44 1 0 -0.937364 11.088974 4.820658 45 1 0 -0.265811 10.108341 6.137463 46 1 0 -0.463433 6.500630 3.634172 47 1 0 -2.239543 6.496804 3.633185 48 1 0 -1.354711 7.415233 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898416 0.000000 3 F 8.709115 5.418589 0.000000 4 O 4.641972 4.240217 4.787181 0.000000 5 N 5.430712 3.905895 5.599220 2.832118 0.000000 6 N 5.895811 5.203400 6.231953 3.088025 1.348192 7 N 7.617048 5.371850 5.632151 4.460000 2.190068 8 N 2.554161 5.259351 7.416516 2.774399 4.358367 9 N 9.345096 12.691295 13.177729 9.032527 10.149274 10 C 7.181384 5.875956 6.198293 4.045355 2.079052 11 C 6.595201 4.062797 5.212976 3.771559 1.346074 12 C 4.082184 3.014661 5.819412 2.420244 1.442685 13 C 4.030388 2.884146 4.877173 1.400258 2.493412 14 C 2.843726 3.001170 5.875667 2.435816 3.841292 15 C 3.714179 3.809615 5.599387 2.948160 5.045915 16 C 1.736537 4.218835 7.161213 2.936510 4.250642 17 C 1.714008 6.320682 9.527833 4.987857 5.903066 18 C 2.541483 6.340438 8.785206 4.086975 5.318443 19 C 8.186118 11.573867 12.274891 7.997618 9.148196 20 C 3.980877 7.626936 9.489132 4.766857 6.027169 21 C 4.697980 8.715934 10.844404 6.089936 7.023132 22 C 6.071660 9.943299 11.644676 6.977599 7.933024 23 C 6.761599 10.213892 11.231652 6.782807 7.978607 24 C 6.292324 9.306431 9.928579 5.624348 7.115281 25 C 4.977394 7.985373 8.986775 4.485510 6.090892 26 C 5.255765 2.374225 3.622611 2.353468 3.021835 27 C 6.417354 3.623484 2.346008 2.642538 3.658391 28 C 7.585749 4.077983 1.340606 4.027825 4.680067 29 C 7.827126 3.615584 2.348804 4.939849 5.159420 30 C 6.910552 2.342822 3.606040 4.791377 4.727212 31 C 5.590330 1.354131 4.064713 3.680789 3.696758 32 H 7.958656 6.951042 6.861295 4.774664 3.120917 33 H 6.794875 3.464494 4.972681 4.250321 2.136359 34 H 4.125042 4.779872 5.735083 0.975352 3.190006 35 H 2.837855 2.280414 6.220944 3.353737 4.118996 36 H 2.449668 7.230003 10.607333 6.051934 6.827124 37 H 4.422241 8.722996 11.370003 6.590907 7.274569 38 H 6.770290 10.805769 12.693038 7.999815 8.783523 39 H 7.118049 9.749363 9.771562 5.811489 7.442664 40 H 4.918931 7.365136 7.976872 3.632574 5.589598 41 H 6.558009 4.511634 2.590806 2.242191 3.761014 42 H 8.861003 4.504018 2.591438 5.983624 6.128579 43 H 7.348256 2.553651 4.506439 5.760762 5.460265 44 H 4.157663 2.309337 6.128250 3.357542 2.073991 45 H 3.482629 3.832943 6.766298 2.730796 2.038833 46 H 4.209646 4.649934 5.476883 2.607626 5.160692 47 H 3.466742 4.391337 6.574072 3.932592 5.952671 48 H 4.608257 3.474719 4.879396 3.345556 5.255735 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407435 6.399582 0.000000 9 N 9.147740 11.213695 7.629166 0.000000 10 C 1.320563 1.357126 5.695721 9.899162 0.000000 11 C 2.202454 1.319406 5.645922 11.307559 2.083457 12 C 2.425763 3.598469 3.370365 10.045693 3.464658 13 C 3.299305 4.400736 2.971879 10.016481 4.284948 14 C 4.597964 5.887666 2.477624 10.048625 5.715032 15 C 5.727997 6.915272 3.170487 10.356422 6.766450 16 C 4.681937 6.409820 1.303354 8.889254 5.953000 17 C 5.983629 8.011768 2.305145 7.757167 7.300073 18 C 5.197015 7.331398 1.377311 6.860093 6.498344 19 C 8.210801 10.337911 6.484092 1.162016 9.048342 20 C 5.583623 7.822381 2.460840 5.391211 6.796459 21 C 6.493464 8.751379 3.730165 4.830019 7.663109 22 C 7.220345 9.469325 4.874550 3.508034 8.277817 23 C 7.151527 9.348776 5.086616 2.591456 8.110682 24 C 6.331463 8.480315 4.247781 3.510869 7.290537 25 C 5.495736 7.678185 2.867029 4.833141 6.592506 26 C 4.047816 4.375086 4.429342 11.356318 4.673539 27 C 4.427025 4.466435 5.190006 11.531328 4.796147 28 C 5.519094 5.054740 6.539370 12.847351 5.656109 29 C 6.211293 5.533513 7.210298 13.932693 6.339077 30 C 5.947904 5.455669 6.688418 13.798164 6.246294 31 C 4.934791 4.898459 5.362023 12.575453 5.464437 32 H 2.099309 2.149225 6.308721 9.585568 1.081598 33 H 3.231160 2.146964 6.147770 12.257551 3.143788 34 H 3.198247 4.959839 1.940034 8.170487 4.321205 35 H 5.080249 6.138094 3.321386 10.944605 6.141167 36 H 6.850769 8.902087 3.348496 7.711350 8.151830 37 H 6.858295 9.078490 4.070722 5.633919 8.056203 38 H 8.050631 10.283113 5.833972 3.487420 9.077174 39 H 6.597192 8.623096 4.888286 3.493159 7.431618 40 H 5.087727 7.157432 2.517920 5.648651 6.159650 41 H 4.208803 4.508562 4.934872 10.726433 4.582109 42 H 7.160732 6.261846 8.283990 14.935700 7.167789 43 H 6.743672 6.137959 7.447228 14.707746 7.019614 44 H 3.253558 3.964681 4.090121 10.980787 4.115314 45 H 2.502569 4.182252 2.757481 9.223701 3.735542 46 H 5.619894 6.927977 2.987950 9.629843 6.637206 47 H 6.623556 7.908473 3.466889 10.530185 7.726163 48 H 6.082417 6.931896 4.177900 11.320053 6.979342 11 12 13 14 15 11 C 0.000000 12 C 2.523735 0.000000 13 C 3.369741 1.552581 0.000000 14 C 4.789377 2.543931 1.564330 0.000000 15 C 5.876949 3.914956 2.558541 1.532842 0.000000 16 C 5.439771 2.965332 2.520034 1.502987 2.479411 17 C 7.200658 4.781547 4.814419 3.912116 4.671182 18 C 6.653076 4.379673 4.269478 3.668593 4.344505 19 C 10.345549 8.967800 8.932329 8.917770 9.256034 20 C 7.362020 5.360792 5.283603 4.931354 5.474621 21 C 8.355238 6.404952 6.529038 6.143695 6.764601 22 C 9.231569 7.485511 7.596231 7.341415 7.878849 23 C 9.227445 7.676944 7.631442 7.540368 7.927122 24 C 8.336085 6.830730 6.599250 6.595192 6.865345 25 C 7.360740 5.630786 5.342867 5.233299 5.556228 26 C 3.298545 2.513519 1.523522 2.534444 2.996436 27 C 3.697008 3.578314 2.531584 3.620622 3.664299 28 C 4.367183 4.718801 3.806459 4.768360 4.659534 29 C 4.692726 5.077797 4.349494 5.121798 5.099149 30 C 4.379347 4.391189 3.847979 4.419977 4.640399 31 C 3.689201 3.108520 2.562030 3.122543 3.617468 32 H 3.127793 4.450580 5.212164 6.616900 7.616009 33 H 1.081251 2.861442 3.567811 4.866343 5.897113 34 H 4.331490 2.644310 1.922163 2.491939 3.088025 35 H 4.919499 2.741593 2.168123 1.093890 2.155003 36 H 8.121511 5.739934 5.873746 4.948481 5.670670 37 H 8.602742 6.557198 6.819714 6.309601 7.042935 38 H 10.072324 8.348318 8.559064 8.273628 8.858613 39 H 8.581031 7.288023 6.941244 7.071713 7.207668 40 H 6.804793 5.139520 4.623148 4.606737 4.782854 41 H 3.967092 3.815770 2.721548 3.861041 3.816134 42 H 5.525358 6.125504 5.433292 6.173156 6.064313 43 H 5.038043 5.072265 4.697020 5.094319 5.353664 44 H 2.734481 1.091648 2.187363 2.820478 4.229292 45 H 3.303464 1.091639 2.176961 2.726906 4.170088 46 H 6.042047 4.213965 2.776882 2.166411 1.092301 47 H 6.835198 4.710729 3.511545 2.171985 1.093121 48 H 5.861898 4.238157 2.825151 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609110 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719915 3.027770 2.501815 3.716848 1.401823 22 C 5.975464 4.404755 3.772669 2.451533 2.423116 23 C 6.323231 5.204803 4.268666 1.429442 2.799761 24 C 5.539411 4.941112 3.761871 2.452637 2.423042 25 C 4.156105 3.761269 2.484606 3.718625 1.401161 26 C 3.860883 6.241382 5.755247 10.300162 6.765642 27 C 4.871231 7.236136 6.556593 10.540030 7.376695 28 C 6.125650 8.527967 7.909055 11.876573 8.756628 29 C 6.573432 8.982765 8.551637 12.922250 9.550057 30 C 5.866977 8.208803 7.960310 12.737004 9.094015 31 C 4.524784 6.846649 6.606912 11.493841 7.764302 32 H 6.732503 7.888356 6.999139 8.828197 7.084263 33 H 5.726791 7.628308 7.211468 11.266624 8.067322 34 H 2.451104 4.200383 3.185384 7.108878 3.792865 35 H 2.118398 4.258545 4.329309 9.800156 5.699467 36 H 3.490732 1.080471 2.213957 6.603453 2.937841 37 H 4.826423 2.740224 2.728120 4.582708 2.161616 38 H 6.864516 5.069580 4.647754 2.671565 3.407098 39 H 6.181797 5.880674 4.631873 2.674022 3.406833 40 H 3.774983 4.030349 2.683312 4.593830 2.150249 41 H 4.889458 7.136067 6.280205 9.778161 6.913795 42 H 7.638218 10.049858 9.628576 13.940957 10.620975 43 H 6.510791 8.766368 8.659659 13.628457 9.868004 44 H 3.388312 5.143733 5.011419 9.887127 6.131587 45 H 2.546028 3.913105 3.528347 8.131798 4.476692 46 H 2.764295 4.797980 4.187320 8.566627 5.081701 47 H 2.690421 4.481683 4.391618 9.421626 5.574946 48 H 3.434131 5.704584 5.400961 10.235598 6.523069 21 22 23 24 25 21 C 0.000000 22 C 1.384593 0.000000 23 C 2.410571 1.401527 0.000000 24 C 2.787389 2.425021 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037606 9.080608 9.038033 7.930052 6.717712 27 C 8.707735 9.617757 9.376163 8.155193 7.068176 28 C 10.090603 11.001345 10.736284 9.493934 8.430744 29 C 10.847259 11.857702 11.719386 10.531985 9.387507 30 C 10.325634 11.435622 11.459811 10.366920 9.134047 31 C 8.970781 10.104170 10.188845 9.147699 7.883542 32 H 7.856346 8.302377 8.032807 7.270313 6.765172 33 H 9.090431 10.050071 10.099590 9.188346 8.133960 34 H 5.120957 6.012352 5.856927 4.738824 3.549816 35 H 6.800449 8.070161 8.399507 7.541860 6.166780 36 H 2.929407 4.249295 5.271607 5.283647 4.287657 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156842 3.406826 3.872632 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262544 9.057909 8.684973 7.412156 6.426439 42 H 11.924959 12.924548 12.757689 11.549898 10.427104 43 H 11.052811 12.215045 12.322641 11.275960 10.010491 44 H 7.097375 8.255535 8.567671 7.788478 6.551776 45 H 5.418716 6.521413 6.821672 6.100844 4.908222 46 H 6.437715 7.422976 7.300847 6.143250 4.914365 47 H 6.771934 7.925516 8.078737 7.113249 5.803327 48 H 7.827888 8.929394 8.929069 7.816129 6.534968 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408807 1.386270 0.000000 29 C 2.826118 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380416 2.724132 2.395103 1.384801 32 H 5.649053 5.639001 6.474558 7.246135 7.254707 33 H 3.121871 3.604792 4.014614 4.035503 3.598851 34 H 3.194433 3.608133 4.993256 5.875259 5.633193 35 H 2.758628 4.036915 4.993998 5.048542 4.095293 36 H 7.295119 8.312036 9.598534 10.022273 9.203347 37 H 8.338240 9.149190 10.518473 11.161008 10.515044 38 H 10.059391 10.641816 12.027406 12.854210 12.386091 39 H 8.155140 8.195937 9.481283 10.612236 10.588781 40 H 5.896969 6.131455 7.471915 8.478024 8.316495 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910840 4.965853 4.034609 45 H 3.459108 4.487519 5.711465 6.131350 5.425711 46 H 3.320578 3.653282 4.737898 5.443974 5.226273 47 H 4.006242 4.726040 5.640872 5.962956 5.409411 48 H 2.663617 3.188235 3.928226 4.239065 3.853185 31 32 33 34 35 31 C 0.000000 32 H 6.506842 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433169 4.951907 4.910470 0.000000 35 H 2.824019 7.117037 4.795816 3.492951 0.000000 36 H 7.843575 8.688675 8.556304 5.241778 5.201965 37 H 9.137503 8.315106 9.275479 5.649719 6.813032 38 H 11.038956 9.057762 10.896048 7.036258 8.940055 39 H 9.446129 7.324110 9.455310 5.024229 8.080816 40 H 7.124792 6.403438 7.536253 2.762044 5.623162 41 H 3.368414 5.283147 4.148994 3.165932 4.518269 42 H 3.389596 8.032604 4.802492 6.928984 6.056087 43 H 2.135099 8.047895 4.126011 6.554352 4.566536 44 H 2.794038 5.150829 2.702186 3.633598 2.572185 45 H 4.099027 4.582072 3.798098 2.546473 3.019060 46 H 4.247922 7.379913 6.214263 2.662292 3.061599 47 H 4.429260 8.570766 6.827297 3.900322 2.516915 48 H 3.068379 7.874475 5.718086 3.756737 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309147 0.000000 38 H 4.710868 2.459146 0.000000 39 H 6.298203 4.957104 4.301408 0.000000 40 H 4.758653 4.297480 4.956860 2.475169 0.000000 41 H 8.213063 8.815044 10.103634 7.350881 5.444899 42 H 11.085366 12.244317 13.926242 11.589024 9.497592 43 H 9.711232 11.158590 13.134068 11.550427 9.235022 44 H 6.035367 7.109139 9.065118 8.302720 6.104934 45 H 4.819094 5.519216 7.341740 6.673071 4.592388 46 H 5.809583 6.874460 8.449167 6.369774 4.033495 47 H 5.372374 6.959667 8.856033 7.531718 5.145115 48 H 6.701127 8.108007 9.919668 8.081830 5.695790 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459622 5.965280 4.514079 0.000000 45 H 4.563390 7.190071 6.074720 1.773867 0.000000 46 H 3.492360 6.400417 6.061841 4.762904 4.395577 47 H 4.894379 6.878338 5.989837 4.918718 4.817699 48 H 3.550519 5.137160 4.551629 4.417715 4.731348 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773967 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311361 0.0724234 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211233009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000028 -0.000013 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3105. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2813 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1281 220. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000618 -0.000001140 -0.000000771 2 9 0.000000003 -0.000000239 -0.000000274 3 9 0.000001188 0.000001316 0.000000403 4 8 0.000000721 0.000000252 -0.000000485 5 7 -0.000000980 0.000000874 -0.000000022 6 7 -0.000000431 0.000000276 0.000001150 7 7 -0.000001009 0.000000795 0.000001106 8 7 -0.000000380 -0.000000295 -0.000000505 9 7 -0.000000236 -0.000000066 0.000000029 10 6 -0.000000661 0.000000636 0.000000968 11 6 -0.000001030 0.000000060 0.000001104 12 6 -0.000000184 -0.000000750 -0.000000105 13 6 -0.000000478 0.000001111 0.000000032 14 6 0.000000377 -0.000000397 -0.000000629 15 6 0.000000818 -0.000000240 -0.000000391 16 6 0.000000765 -0.000000606 -0.000000303 17 6 -0.000000039 -0.000000762 -0.000000980 18 6 -0.000000004 -0.000000986 -0.000000124 19 6 -0.000000133 -0.000000347 0.000000158 20 6 -0.000000134 -0.000000535 -0.000000252 21 6 -0.000000470 -0.000000734 -0.000000994 22 6 -0.000000126 -0.000000827 -0.000000385 23 6 -0.000000431 -0.000000179 -0.000000018 24 6 -0.000000133 0.000000045 -0.000000238 25 6 0.000000019 -0.000000160 -0.000000067 26 6 0.000000554 0.000000133 0.000000194 27 6 0.000000626 0.000000706 0.000000345 28 6 0.000000155 0.000001219 0.000000654 29 6 0.000000886 0.000000710 0.000000161 30 6 0.000000391 0.000000364 0.000000193 31 6 -0.000000045 0.000000524 -0.000000024 32 1 -0.000000959 0.000000870 0.000001306 33 1 -0.000000583 0.000000482 0.000000843 34 1 0.000000077 -0.000000121 0.000000698 35 1 0.000000074 -0.000000475 -0.000000427 36 1 -0.000000227 -0.000001371 -0.000000835 37 1 -0.000000592 -0.000001070 -0.000000541 38 1 -0.000000597 -0.000000907 -0.000000327 39 1 0.000000266 0.000000231 0.000000145 40 1 0.000000254 0.000000063 -0.000000115 41 1 0.000000650 0.000000904 0.000000353 42 1 0.000000752 0.000000986 0.000000448 43 1 0.000000291 0.000000252 0.000000086 44 1 -0.000000519 -0.000000222 0.000000001 45 1 -0.000000639 -0.000000135 0.000000325 46 1 0.000000919 0.000000095 -0.000000541 47 1 0.000000875 -0.000000403 -0.000000859 48 1 0.000000977 0.000000064 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001371 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000719 RMS 0.000000133 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 73 DE= 3.64D-12 DEPred=-2.86D-11 R=-1.27D-01 Trust test=-1.27D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00256 0.00318 0.00361 0.00772 Eigenvalues --- 0.00913 0.00988 0.01394 0.01521 0.01649 Eigenvalues --- 0.01806 0.01889 0.02041 0.02078 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02195 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02255 0.02264 0.02272 0.02296 0.02404 Eigenvalues --- 0.02461 0.02498 0.02780 0.03165 0.04536 Eigenvalues --- 0.04731 0.04923 0.05179 0.05425 0.05564 Eigenvalues --- 0.05619 0.06019 0.06502 0.06905 0.07208 Eigenvalues --- 0.07725 0.08334 0.08896 0.09638 0.12682 Eigenvalues --- 0.14933 0.15482 0.15856 0.15929 0.15962 Eigenvalues --- 0.15990 0.16002 0.16006 0.16010 0.16012 Eigenvalues --- 0.16027 0.16122 0.16141 0.16839 0.18723 Eigenvalues --- 0.19302 0.19655 0.21354 0.21927 0.22037 Eigenvalues --- 0.22247 0.22978 0.23011 0.23549 0.23741 Eigenvalues --- 0.23908 0.24483 0.24687 0.24924 0.24991 Eigenvalues --- 0.25063 0.25183 0.25330 0.25855 0.26807 Eigenvalues --- 0.28158 0.29337 0.30263 0.30546 0.31659 Eigenvalues --- 0.33275 0.33694 0.34138 0.34453 0.34522 Eigenvalues --- 0.34625 0.34722 0.34805 0.35230 0.35347 Eigenvalues --- 0.35424 0.35471 0.35479 0.35505 0.35524 Eigenvalues --- 0.35771 0.35986 0.36054 0.36177 0.36822 Eigenvalues --- 0.39127 0.39767 0.41283 0.42268 0.42498 Eigenvalues --- 0.43186 0.44573 0.45523 0.45597 0.46698 Eigenvalues --- 0.47005 0.47117 0.47468 0.47636 0.47917 Eigenvalues --- 0.48184 0.48677 0.49714 0.50512 0.51561 Eigenvalues --- 0.52960 0.53901 0.54785 0.56224 0.59519 Eigenvalues --- 0.63427 0.65544 1.26659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.08865262D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42962 0.57038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 -0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 -0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 0.00000 2.04179 R31 2.77603 -0.00000 -0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 -0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 -0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 -0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 -0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 0.00000 -0.00000 1.78616 A7 1.78412 0.00000 -0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 0.00000 2.01201 A10 2.12089 0.00000 -0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 -0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 -0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 1.91967 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 -0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90431 -0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 -0.00000 -0.00000 -0.00000 1.93024 A36 1.89757 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 -0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 0.00000 2.13974 A41 2.16116 0.00000 -0.00000 0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A44 2.24719 -0.00000 -0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 -0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 -0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 -0.00000 0.00000 -0.00000 2.11603 A49 2.09263 0.00000 -0.00000 0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 -0.00000 0.00000 2.07452 A51 2.10883 0.00000 -0.00000 0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 -0.00000 0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 0.00000 2.07662 A54 2.09111 0.00000 -0.00000 0.00000 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0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D120 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 -0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000001 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=-4.278667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972961 6.685674 2 9 0 -2.018489 10.802733 2.800189 3 9 0 2.366570 9.395207 -0.054849 4 8 0 1.083373 8.432578 4.455565 5 7 0 1.115338 11.190446 5.099052 6 7 0 2.097018 10.918148 5.982105 7 7 0 2.730068 12.575627 4.579131 8 7 0 -0.484684 7.382127 6.489049 9 7 0 3.758519 4.215878 11.982159 10 6 0 3.039219 11.773525 5.629297 11 6 0 1.511164 12.175277 4.271197 12 6 0 -0.112703 10.433349 5.106643 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349042 8.335059 4.371640 15 6 0 -1.352183 7.108872 3.451826 16 6 0 -1.469127 7.889814 5.802132 17 6 0 -2.181898 7.279898 8.045553 18 6 0 -0.861543 7.036549 7.767931 19 6 0 2.977806 4.698300 11.269391 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111911 6.374159 10.061044 22 6 0 0.817372 5.800556 10.912226 23 6 0 2.015285 5.290121 10.393831 24 6 0 2.267875 5.364751 9.018332 25 6 0 1.329337 5.937672 8.175093 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173927 9.306743 1.963450 28 6 0 1.281477 9.742296 0.651784 29 6 0 0.308407 10.522349 0.047121 30 6 0 -0.810995 10.873872 0.793771 31 6 0 -0.916157 10.437340 2.103753 32 1 0 3.982972 11.823846 6.155274 33 1 0 0.886161 12.564615 3.479432 34 1 0 0.931535 8.013625 5.323169 35 1 0 -2.212462 8.963236 4.133951 36 1 0 -2.731951 7.071850 8.951961 37 1 0 -1.024041 6.787058 10.479754 38 1 0 0.627621 5.751968 11.979090 39 1 0 3.196225 4.971213 8.618316 40 1 0 1.519967 5.990394 7.109045 41 1 0 1.954608 8.701575 2.407150 42 1 0 0.428273 10.844587 -0.981052 43 1 0 -1.604695 11.481729 0.373489 44 1 0 -0.937375 11.088961 4.820662 45 1 0 -0.265811 10.108334 6.137467 46 1 0 -0.463418 6.500623 3.634177 47 1 0 -2.239528 6.496791 3.633182 48 1 0 -1.354693 7.415221 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430695 3.905889 5.599210 2.832125 0.000000 6 N 5.895808 5.203394 6.231918 3.088018 1.348193 7 N 7.617031 5.371833 5.632136 4.460014 2.190068 8 N 2.554162 5.259353 7.416517 2.774402 4.358377 9 N 9.345096 12.691298 13.177728 9.032529 10.149293 10 C 7.181378 5.875943 6.198255 4.045356 2.079053 11 C 6.595177 4.062781 5.212981 3.771577 1.346074 12 C 4.082165 3.014663 5.819409 2.420244 1.442685 13 C 4.030382 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875669 2.435815 3.841293 15 C 3.714191 3.809620 5.599395 2.948156 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250642 17 C 1.714008 6.320674 9.527833 4.987853 5.903052 18 C 2.541483 6.340436 8.785207 4.086974 5.318443 19 C 8.186119 11.573870 12.274891 7.997621 9.148215 20 C 3.980877 7.626936 9.489132 4.766857 6.027175 21 C 4.697982 8.715923 10.844394 6.089925 7.023113 22 C 6.071661 9.943291 11.644667 6.977590 7.933013 23 C 6.761599 10.213894 11.231653 6.782809 7.978623 24 C 6.292323 9.306442 9.928591 5.624362 7.115322 25 C 4.977393 7.985384 8.986787 4.485526 6.090932 26 C 5.255761 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027823 4.680057 29 C 7.827124 3.615584 2.348804 4.939848 5.159409 30 C 6.910548 2.342822 3.606040 4.791376 4.727201 31 C 5.590324 1.354131 4.064713 3.680789 3.696749 32 H 7.958655 6.951029 6.861243 4.774660 3.120917 33 H 6.794844 3.464476 4.972715 4.250348 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190016 35 H 2.837853 2.280416 6.220946 3.353738 4.118997 36 H 2.449669 7.229994 10.607333 6.051930 6.827106 37 H 4.422243 8.722975 11.369984 6.590886 7.274525 38 H 6.770292 10.805755 12.693022 7.999800 8.783498 39 H 7.118047 9.749383 9.771583 5.811513 7.442725 40 H 4.918928 7.365156 7.976896 3.632607 5.589664 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861002 4.504017 2.591438 5.983623 6.128567 43 H 7.348251 2.553651 4.506439 5.760762 5.460254 44 H 4.157635 2.309340 6.128251 3.357542 2.073989 45 H 3.482612 3.832949 6.766295 2.730796 2.038834 46 H 4.209657 4.649939 5.476893 2.607622 5.160694 47 H 3.466761 4.391341 6.574079 3.932589 5.952672 48 H 4.608267 3.474725 4.879402 3.345550 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407450 6.399598 0.000000 9 N 9.147768 11.213739 7.629165 0.000000 10 C 1.320563 1.357126 5.695739 9.899206 0.000000 11 C 2.202454 1.319406 5.645933 11.307589 2.083457 12 C 2.425764 3.598468 3.370366 10.045697 3.464658 13 C 3.299298 4.400737 2.971881 10.016484 4.284943 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727991 6.915273 3.170480 10.356412 6.766445 16 C 4.681943 6.409822 1.303353 8.889253 5.953005 17 C 5.983628 8.011757 2.305145 7.757166 7.300072 18 C 5.197025 7.331405 1.377311 6.860093 6.498357 19 C 8.210828 10.337951 6.484091 1.162016 9.048384 20 C 5.583639 7.822399 2.460840 5.391211 6.796480 21 C 6.493454 8.751367 3.730162 4.830020 7.663103 22 C 7.220342 9.469324 4.874548 3.508034 8.277820 23 C 7.151552 9.348810 5.086616 2.591456 8.110718 24 C 6.331515 8.480380 4.247783 3.510869 7.290604 25 C 5.495787 7.678244 2.867031 4.833140 6.592568 26 C 4.047798 4.375077 4.429343 11.356319 4.673520 27 C 4.426997 4.466426 5.190007 11.531329 4.796119 28 C 5.519062 5.054723 6.539372 12.847351 5.656075 29 C 6.211265 5.533489 7.210300 13.932695 6.339043 30 C 5.947883 5.455644 6.688419 13.798166 6.246266 31 C 4.934775 4.898441 5.362025 12.575455 5.464417 32 H 2.099310 2.149225 6.308742 9.585622 1.081598 33 H 3.231160 2.146963 6.147779 12.257577 3.143788 34 H 3.198249 4.959857 1.940036 8.170487 4.321215 35 H 5.080253 6.138090 3.321386 10.944605 6.141167 36 H 6.850766 8.902070 3.348495 7.711347 8.151825 37 H 6.858262 9.078448 4.070717 5.633921 8.056170 38 H 8.050613 10.283093 5.833969 3.487421 9.077160 39 H 6.597264 8.623191 4.888289 3.493157 7.431711 40 H 5.087803 7.157521 2.517924 5.648651 6.159739 41 H 4.208774 4.508561 4.934874 10.726433 4.582084 42 H 7.160703 6.261820 8.283992 14.935700 7.167752 43 H 6.743654 6.137932 7.447230 14.707748 7.019587 44 H 3.253562 3.964676 4.090117 10.980789 4.115315 45 H 2.502578 4.182253 2.757484 9.223702 3.735548 46 H 5.619886 6.927984 2.987941 9.629829 6.637203 47 H 6.623554 7.908473 3.466883 10.530173 7.726161 48 H 6.082406 6.931893 4.177894 11.320041 6.979330 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200640 4.781529 4.814413 3.912116 4.671189 18 C 6.653075 4.379665 4.269476 3.668593 4.344504 19 C 10.345576 8.967804 8.932331 8.917769 9.256024 20 C 7.362029 5.360788 5.283602 4.931353 5.474616 21 C 8.355218 6.404929 6.529026 6.143691 6.764601 22 C 9.231559 7.485493 7.596222 7.341412 7.878847 23 C 9.227468 7.676945 7.631443 7.540366 7.927113 24 C 8.336136 6.830750 6.599263 6.595192 6.865330 25 C 7.360787 5.630806 5.342881 5.233301 5.556214 26 C 3.298545 2.513518 1.523521 2.534446 2.996440 27 C 3.697014 3.578312 2.531584 3.620624 3.664305 28 C 4.367184 4.718798 3.806458 4.768362 4.659541 29 C 4.692719 5.077796 4.349494 5.121801 5.099157 30 C 4.379335 4.391189 3.847979 4.419979 4.640406 31 C 3.689190 3.108520 2.562030 3.122545 3.617474 32 H 3.127793 4.450581 5.212157 6.616900 7.616002 33 H 1.081251 2.861440 3.567822 4.866345 5.897124 34 H 4.331508 2.644311 1.922164 2.491939 3.088020 35 H 4.919495 2.741595 2.168124 1.093890 2.155003 36 H 8.121486 5.739913 5.873739 4.948482 5.670680 37 H 8.602694 6.557156 6.819691 6.309595 7.042940 38 H 10.072297 8.348290 8.559048 8.273624 8.858614 39 H 8.581107 7.288057 6.941266 7.071716 7.207650 40 H 6.804869 5.139560 4.623175 4.606740 4.782833 41 H 3.967105 3.815767 2.721548 3.861044 3.816139 42 H 5.525351 6.125503 5.433292 6.173159 6.064322 43 H 5.038026 5.072266 4.697019 5.094320 5.353672 44 H 2.734472 1.091648 2.187360 2.820473 4.229289 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042058 4.213963 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861901 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241377 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125651 8.527966 7.909055 11.876574 8.756628 29 C 6.573433 8.982763 8.551637 12.922252 9.550057 30 C 5.866977 8.208799 7.960309 12.737007 9.094014 31 C 4.524784 6.846644 6.606911 11.493844 7.764302 32 H 6.732511 7.888362 6.999157 8.828248 7.084292 33 H 5.726786 7.628282 7.211463 11.266648 8.067326 34 H 2.451104 4.200381 3.185383 7.108879 3.792865 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582709 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280206 9.778163 6.913796 42 H 7.638219 10.049856 9.628576 13.940958 10.620975 43 H 6.510790 8.766363 8.659657 13.628460 9.868003 44 H 3.388301 5.143707 5.011405 9.887128 6.131578 45 H 2.546026 3.913085 3.528338 8.131800 4.476686 46 H 2.764295 4.797987 4.187319 8.566615 5.081695 47 H 2.690423 4.481696 4.391621 9.421616 5.574943 48 H 3.434131 5.704591 5.400960 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080598 9.038034 7.930064 6.717724 27 C 8.707723 9.617748 9.376164 8.155205 7.068189 28 C 10.090592 11.001336 10.736285 9.493946 8.430756 29 C 10.847248 11.857693 11.719388 10.531997 9.387518 30 C 10.325623 11.435614 11.459812 10.366931 9.134058 31 C 8.970770 10.104162 10.188847 9.147710 7.883554 32 H 7.856348 8.302388 8.032853 7.270390 6.765242 33 H 9.090407 10.050057 10.099608 9.188393 8.134003 34 H 5.120946 6.012343 5.856927 4.738836 3.549831 35 H 6.800445 8.070158 8.399507 7.541862 6.166783 36 H 2.929410 4.249297 5.271603 5.283640 4.287650 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057899 8.684974 7.412169 6.426453 42 H 11.924948 12.924539 12.757690 11.549909 10.427115 43 H 11.052800 12.215036 12.322642 11.275971 10.010501 44 H 7.097347 8.255514 8.567669 7.788493 6.551791 45 H 5.418690 6.521392 6.821672 6.100862 4.908242 46 H 6.437714 7.422972 7.300835 6.143231 4.914347 47 H 6.771942 7.925520 8.078729 7.113230 5.803307 48 H 7.827887 8.929390 8.929060 7.816114 6.534955 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638965 6.474513 7.246092 7.254674 33 H 3.121887 3.604822 4.014642 4.035519 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295114 8.312034 9.598533 10.022270 9.203342 37 H 8.338218 9.149169 10.518452 11.160988 10.515023 38 H 10.059375 10.641800 12.027390 12.854195 12.386076 39 H 8.155161 8.195959 9.481304 10.612256 10.588801 40 H 5.896993 6.131481 7.471939 8.478046 8.316516 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320584 3.653291 4.737908 5.443984 5.226282 47 H 4.006246 4.726045 5.640879 5.962963 5.409418 48 H 2.663620 3.188239 3.928232 4.239073 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951914 4.910492 0.000000 35 H 2.824020 7.117039 4.795809 3.492952 0.000000 36 H 7.843569 8.688678 8.556271 5.241774 5.201964 37 H 9.137482 8.315080 9.275426 5.649700 6.813025 38 H 11.038942 9.057755 10.896017 7.036245 8.940051 39 H 9.446150 7.324215 9.455383 5.024249 8.080821 40 H 7.124814 6.403534 7.536324 2.762077 5.623166 41 H 3.368415 5.283112 4.149030 3.165931 4.518271 42 H 3.389596 8.032557 4.802507 6.928984 6.056089 43 H 2.135099 8.047863 4.126002 6.554353 4.566537 44 H 2.794039 5.150831 2.702172 3.633597 2.572183 45 H 4.099029 4.582080 3.798092 2.546473 3.019069 46 H 4.247930 7.379906 6.214282 2.662285 3.061599 47 H 4.429265 8.570763 6.827303 3.900318 2.516914 48 H 3.068386 7.874460 5.718099 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309159 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815024 10.103619 7.350904 5.444928 42 H 11.085364 12.244297 13.926226 11.589044 9.497613 43 H 9.711226 11.158570 13.134053 11.550446 9.235041 44 H 6.035338 7.109093 9.065086 8.302750 6.104966 45 H 4.819072 5.519170 7.341710 6.673103 4.592428 46 H 5.809592 6.874464 8.449167 6.369750 4.033467 47 H 5.372391 6.959685 8.856042 7.531690 5.145081 48 H 6.701136 8.108010 9.919667 8.081812 5.695771 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514082 0.000000 45 H 4.563387 7.190072 6.074724 1.773867 0.000000 46 H 3.492368 6.400428 6.061849 4.762901 4.395576 47 H 4.894384 6.878346 5.989843 4.918713 4.817702 48 H 3.550520 5.137169 4.551638 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212831634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000147 -0.000001059 -0.000000773 2 9 -0.000000059 -0.000000202 -0.000000142 3 9 0.000000934 0.000001385 0.000000575 4 8 0.000000231 0.000000335 0.000000169 5 7 -0.000000654 0.000000123 0.000000666 6 7 -0.000000745 0.000000430 0.000000724 7 7 -0.000000772 0.000000699 0.000001251 8 7 0.000000069 -0.000000365 -0.000000350 9 7 -0.000000260 -0.000000089 0.000000067 10 6 -0.000000916 0.000000766 0.000000977 11 6 -0.000000686 0.000000544 0.000000793 12 6 -0.000000412 -0.000000040 0.000000205 13 6 0.000000133 0.000000042 0.000000025 14 6 0.000000275 -0.000000272 -0.000000391 15 6 0.000000801 -0.000000132 -0.000000573 16 6 0.000000162 -0.000000554 -0.000000450 17 6 -0.000000247 -0.000001069 -0.000000713 18 6 -0.000000110 -0.000000643 -0.000000546 19 6 -0.000000260 -0.000000179 -0.000000054 20 6 -0.000000146 -0.000000554 -0.000000326 21 6 -0.000000421 -0.000000827 -0.000000409 22 6 -0.000000438 -0.000000720 -0.000000325 23 6 -0.000000181 -0.000000323 -0.000000113 24 6 0.000000089 -0.000000036 -0.000000047 25 6 0.000000118 -0.000000155 -0.000000208 26 6 0.000000282 0.000000361 0.000000116 27 6 0.000000552 0.000000752 0.000000287 28 6 0.000000722 0.000000976 0.000000384 29 6 0.000000622 0.000000827 0.000000303 30 6 0.000000378 0.000000415 0.000000107 31 6 0.000000226 0.000000183 0.000000006 32 1 -0.000001061 0.000000847 0.000001267 33 1 -0.000000683 0.000000464 0.000000681 34 1 0.000000163 0.000000200 0.000000022 35 1 0.000000156 -0.000000464 -0.000000480 36 1 -0.000000353 -0.000001346 -0.000000882 37 1 -0.000000608 -0.000001133 -0.000000563 38 1 -0.000000661 -0.000000925 -0.000000367 39 1 0.000000262 0.000000278 0.000000066 40 1 0.000000314 0.000000067 -0.000000133 41 1 0.000000603 0.000000896 0.000000373 42 1 0.000000762 0.000001011 0.000000374 43 1 0.000000302 0.000000271 0.000000041 44 1 -0.000000559 -0.000000225 0.000000109 45 1 -0.000000570 -0.000000262 0.000000128 46 1 0.000000926 0.000000071 -0.000000478 47 1 0.000000924 -0.000000396 -0.000000859 48 1 0.000000945 0.000000025 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000019 Search for a local minimum. Step number 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 74 DE= -1.46D-11 DEPred=-4.28D-11 R= 3.40D-01 Trust test= 3.40D-01 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00224 0.00248 0.00300 0.00355 0.00770 Eigenvalues --- 0.00923 0.00997 0.01363 0.01536 0.01647 Eigenvalues --- 0.01805 0.01889 0.02041 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02235 0.02244 Eigenvalues --- 0.02255 0.02265 0.02272 0.02294 0.02407 Eigenvalues --- 0.02440 0.02494 0.02781 0.03154 0.04472 Eigenvalues --- 0.04725 0.04863 0.05178 0.05432 0.05565 Eigenvalues --- 0.05621 0.06045 0.06512 0.06922 0.07340 Eigenvalues --- 0.07804 0.08338 0.08884 0.09632 0.12708 Eigenvalues --- 0.14965 0.15548 0.15827 0.15928 0.15975 Eigenvalues --- 0.15987 0.16002 0.16005 0.16008 0.16012 Eigenvalues --- 0.16031 0.16123 0.16140 0.16822 0.18763 Eigenvalues --- 0.19284 0.19822 0.21301 0.21751 0.21980 Eigenvalues --- 0.22235 0.22954 0.23017 0.23546 0.23746 Eigenvalues --- 0.23898 0.24518 0.24683 0.24926 0.24992 Eigenvalues --- 0.25074 0.25142 0.25337 0.25853 0.26747 Eigenvalues --- 0.28149 0.29331 0.30321 0.30586 0.31796 Eigenvalues --- 0.33308 0.33602 0.34139 0.34457 0.34520 Eigenvalues --- 0.34619 0.34722 0.34804 0.35263 0.35348 Eigenvalues --- 0.35424 0.35470 0.35479 0.35507 0.35525 Eigenvalues --- 0.35775 0.35987 0.36089 0.36171 0.36831 Eigenvalues --- 0.39092 0.39748 0.41266 0.42209 0.42527 Eigenvalues --- 0.43203 0.44488 0.45416 0.45579 0.46721 Eigenvalues --- 0.46994 0.47089 0.47524 0.47732 0.47950 Eigenvalues --- 0.48193 0.48789 0.49740 0.50681 0.51419 Eigenvalues --- 0.52935 0.53881 0.54758 0.56284 0.59529 Eigenvalues --- 0.63625 0.65781 1.26660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.19355707D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23685698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -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 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.905045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961782 7.972954 6.685672 2 9 0 -2.018489 10.802737 2.800190 3 9 0 2.366563 9.395201 -0.054853 4 8 0 1.083370 8.432578 4.455564 5 7 0 1.115344 11.190441 5.099054 6 7 0 2.097016 10.918144 5.982114 7 7 0 2.730085 12.575610 4.579134 8 7 0 -0.484685 7.382132 6.489050 9 7 0 3.758525 4.215892 11.982160 10 6 0 3.039224 11.773513 5.629307 11 6 0 1.511180 12.175265 4.271195 12 6 0 -0.112702 10.433351 5.106641 13 6 0 -0.057036 9.194297 4.172750 14 6 0 -1.349045 8.335063 4.371641 15 6 0 -1.352190 7.108877 3.451826 16 6 0 -1.469129 7.889816 5.802132 17 6 0 -2.181901 7.279889 8.045551 18 6 0 -0.861544 7.036548 7.767930 19 6 0 2.977811 4.698311 11.269392 20 6 0 0.125555 6.445503 8.681324 21 6 0 -0.111919 6.374144 10.061041 22 6 0 0.817365 5.800544 10.912224 23 6 0 2.015289 5.290128 10.393831 24 6 0 2.267886 5.364776 9.018334 25 6 0 1.329346 5.937693 8.175096 26 6 0 0.056482 9.651384 2.723853 27 6 0 1.173923 9.306740 1.963448 28 6 0 1.281472 9.742293 0.651781 29 6 0 0.308403 10.522347 0.047119 30 6 0 -0.810998 10.873873 0.793770 31 6 0 -0.916158 10.437342 2.103753 32 1 0 3.982974 11.823833 6.155289 33 1 0 0.886184 12.564601 3.479423 34 1 0 0.931532 8.013626 5.323169 35 1 0 -2.212463 8.963242 4.133954 36 1 0 -2.731955 7.071838 8.951957 37 1 0 -1.024057 6.787026 10.479750 38 1 0 0.627608 5.751942 11.979086 39 1 0 3.196243 4.971253 8.618320 40 1 0 1.519982 5.990427 7.109049 41 1 0 1.954603 8.701570 2.407147 42 1 0 0.428268 10.844585 -0.981054 43 1 0 -1.604696 11.481732 0.373489 44 1 0 -0.937370 11.088966 4.820660 45 1 0 -0.265812 10.108336 6.137466 46 1 0 -0.463426 6.500626 3.634174 47 1 0 -2.239536 6.496797 3.633183 48 1 0 -1.354702 7.415226 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898413 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641970 4.240218 4.787179 0.000000 5 N 5.430703 3.905892 5.599213 2.832122 0.000000 6 N 5.895810 5.203397 6.231932 3.088020 1.348192 7 N 7.617040 5.371841 5.632138 4.460006 2.190068 8 N 2.554161 5.259352 7.416517 2.774400 4.358372 9 N 9.345096 12.691296 13.177726 9.032526 10.149281 10 C 7.181381 5.875949 6.198267 4.045354 2.079052 11 C 6.595188 4.062789 5.212976 3.771568 1.346074 12 C 4.082174 3.014663 5.819410 2.420244 1.442685 13 C 4.030385 2.884146 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875669 2.435816 3.841292 15 C 3.714185 3.809618 5.599392 2.948157 5.045915 16 C 1.736538 4.218835 7.161214 2.936510 4.250641 17 C 1.714008 6.320678 9.527833 4.987855 5.903057 18 C 2.541483 6.340437 8.785206 4.086974 5.318441 19 C 8.186119 11.573868 12.274889 7.997618 9.148203 20 C 3.980877 7.626936 9.489132 4.766857 6.027171 21 C 4.697981 8.715929 10.844398 6.089929 7.023120 22 C 6.071661 9.943295 11.644670 6.977594 7.933016 23 C 6.761599 10.213893 11.231651 6.782807 7.978613 24 C 6.292323 9.306436 9.928584 5.624354 7.115300 25 C 4.977394 7.985379 8.986781 4.485518 6.090911 26 C 5.255764 2.374225 3.622611 2.353468 3.021831 27 C 6.417354 3.623484 2.346008 2.642537 3.658386 28 C 7.585750 4.077983 1.340607 4.027824 4.680061 29 C 7.827126 3.615584 2.348804 4.939848 5.159413 30 C 6.910551 2.342822 3.606040 4.791377 4.727206 31 C 5.590328 1.354131 4.064713 3.680789 3.696753 32 H 7.958656 6.951035 6.861261 4.774660 3.120917 33 H 6.794858 3.464484 4.972698 4.250336 2.136359 34 H 4.125041 4.779873 5.735083 0.975352 3.190011 35 H 2.837853 2.280416 6.220946 3.353738 4.118997 36 H 2.449669 7.229999 10.607333 6.051931 6.827113 37 H 4.422243 8.722985 11.369992 6.590895 7.274544 38 H 6.770291 10.805762 12.693028 7.999806 8.783507 39 H 7.118048 9.749373 9.771571 5.811500 7.442693 40 H 4.918929 7.365146 7.976884 3.632590 5.589630 41 H 6.558010 4.511634 2.590806 2.242190 3.761010 42 H 8.861003 4.504017 2.591438 5.983624 6.128572 43 H 7.348255 2.553651 4.506439 5.760762 5.460259 44 H 4.157649 2.309339 6.128249 3.357542 2.073990 45 H 3.482620 3.832947 6.766297 2.730797 2.038834 46 H 4.209652 4.649936 5.476889 2.607623 5.160693 47 H 3.466752 4.391340 6.574077 3.932590 5.952671 48 H 4.608262 3.474723 4.879401 3.345553 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407442 6.399589 0.000000 9 N 9.147750 11.213714 7.629165 0.000000 10 C 1.320563 1.357126 5.695729 9.899180 0.000000 11 C 2.202454 1.319406 5.645927 11.307571 2.083457 12 C 2.425764 3.598469 3.370365 10.045693 3.464658 13 C 3.299301 4.400735 2.971880 10.016481 4.284944 14 C 4.597963 5.887665 2.477623 10.048624 5.715031 15 C 5.727993 6.915271 3.170483 10.356417 6.766446 16 C 4.681939 6.409820 1.303353 8.889253 5.953002 17 C 5.983628 8.011761 2.305145 7.757167 7.300072 18 C 5.197019 7.331401 1.377311 6.860093 6.498350 19 C 8.210811 10.337928 6.484091 1.162016 9.048360 20 C 5.583629 7.822388 2.460840 5.391211 6.796468 21 C 6.493457 8.751370 3.730163 4.830020 7.663104 22 C 7.220341 9.469322 4.874549 3.508034 8.277816 23 C 7.151537 9.348790 5.086616 2.591456 8.110697 24 C 6.331487 8.480346 4.247782 3.510869 7.290568 25 C 5.495760 7.678213 2.867030 4.833140 6.592536 26 C 4.047805 4.375079 4.429342 11.356317 4.673526 27 C 4.427008 4.466427 5.190006 11.531326 4.796128 28 C 5.519075 5.054727 6.539371 12.847349 5.656087 29 C 6.211276 5.533497 7.210299 13.932692 6.339055 30 C 5.947892 5.455653 6.688419 13.798163 6.246277 31 C 4.934782 4.898448 5.362024 12.575453 5.464425 32 H 2.099309 2.149225 6.308731 9.585591 1.081598 33 H 3.231160 2.146964 6.147774 12.257562 3.143788 34 H 3.198247 4.959847 1.940035 8.170486 4.321208 35 H 5.080251 6.138092 3.321386 10.944605 6.141167 36 H 6.850767 8.902077 3.348495 7.711348 8.151826 37 H 6.858276 9.078466 4.070720 5.633920 8.056184 38 H 8.050619 10.283100 5.833970 3.487420 9.077164 39 H 6.597226 8.623142 4.888288 3.493157 7.431662 40 H 5.087764 7.157476 2.517922 5.648651 6.159694 41 H 4.208785 4.508557 4.934873 10.726431 4.582091 42 H 7.160715 6.261828 8.283991 14.935698 7.167766 43 H 6.743662 6.137943 7.447229 14.707746 7.019598 44 H 3.253561 3.964678 4.090119 10.980786 4.115315 45 H 2.502575 4.182253 2.757482 9.223700 3.735547 46 H 5.619888 6.927979 2.987946 9.629836 6.637202 47 H 6.623554 7.908472 3.466886 10.530180 7.726161 48 H 6.082410 6.931892 4.177897 11.320047 6.979334 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369742 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965328 2.520033 1.502987 2.479412 17 C 7.200647 4.781537 4.814415 3.912116 4.671186 18 C 6.653074 4.379668 4.269477 3.668593 4.344505 19 C 10.345560 8.967800 8.932329 8.917770 9.256029 20 C 7.362023 5.360788 5.283602 4.931354 5.474619 21 C 8.355225 6.404938 6.529031 6.143692 6.764602 22 C 9.231561 7.485500 7.596226 7.341413 7.878848 23 C 9.227454 7.676943 7.631442 7.540367 7.927118 24 C 8.336109 6.830739 6.599256 6.595192 6.865338 25 C 7.360762 5.630795 5.342873 5.233300 5.556221 26 C 3.298543 2.513518 1.523521 2.534445 2.996439 27 C 3.697009 3.578312 2.531584 3.620624 3.664303 28 C 4.367182 4.718799 3.806458 4.768362 4.659539 29 C 4.692720 5.077796 4.349494 5.121800 5.099155 30 C 4.379339 4.391188 3.847979 4.419979 4.640404 31 C 3.689194 3.108520 2.562030 3.122544 3.617472 32 H 3.127792 4.450580 5.212159 6.616899 7.616003 33 H 1.081251 2.861441 3.567817 4.866344 5.897119 34 H 4.331499 2.644310 1.922164 2.491939 3.088023 35 H 4.919497 2.741594 2.168124 1.093890 2.155003 36 H 8.121497 5.739922 5.873742 4.948482 5.670676 37 H 8.602715 6.557175 6.819701 6.309598 7.042938 38 H 10.072307 8.348301 8.559055 8.273626 8.858614 39 H 8.581068 7.288039 6.941255 7.071714 7.207659 40 H 6.804831 5.139539 4.623161 4.606738 4.782843 41 H 3.967097 3.815768 2.721548 3.861043 3.816138 42 H 5.525352 6.125503 5.433292 6.173158 6.064319 43 H 5.038033 5.072266 4.697020 5.094320 5.353669 44 H 2.734475 1.091648 2.187361 2.820475 4.229290 45 H 3.303463 1.091639 2.176962 2.726908 4.170089 46 H 6.042052 4.213963 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609110 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027772 2.501814 3.716849 1.401822 22 C 5.975463 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423042 25 C 4.156104 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241379 5.755246 10.300162 6.765642 27 C 4.871231 7.236135 6.556593 10.540029 7.376694 28 C 6.125651 8.527967 7.909055 11.876572 8.756628 29 C 6.573433 8.982765 8.551637 12.922250 9.550057 30 C 5.866978 8.208801 7.960309 12.737005 9.094015 31 C 4.524784 6.846647 6.606912 11.493842 7.764302 32 H 6.732506 7.888359 6.999148 8.828219 7.084276 33 H 5.726788 7.628293 7.211465 11.266634 8.067323 34 H 2.451104 4.200381 3.185383 7.108878 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826421 2.740227 2.728120 4.582708 2.161615 38 H 6.864515 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880672 4.631872 2.674021 3.406832 40 H 3.774983 4.030346 2.683311 4.593831 2.150249 41 H 4.889459 7.136066 6.280205 9.778161 6.913795 42 H 7.638219 10.049857 9.628576 13.940956 10.620975 43 H 6.510791 8.766366 8.659659 13.628458 9.868003 44 H 3.388307 5.143719 5.011412 9.887126 6.131582 45 H 2.546027 3.913093 3.528342 8.131798 4.476688 46 H 2.764295 4.797984 4.187320 8.566621 5.081698 47 H 2.690422 4.481690 4.391620 9.421621 5.574945 48 H 3.434131 5.704588 5.400961 10.235593 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037599 9.080602 9.038033 7.930058 6.717718 27 C 8.707728 9.617751 9.376162 8.155198 7.068182 28 C 10.090597 11.001339 10.736284 9.493939 8.430749 29 C 10.847253 11.857697 11.719386 10.531990 9.387512 30 C 10.325628 11.435617 11.459811 10.366925 9.134052 31 C 8.970775 10.104165 10.188845 9.147704 7.883548 32 H 7.856345 8.302380 8.032827 7.270349 6.765205 33 H 9.090416 10.050062 10.099597 9.188369 8.133981 34 H 5.120950 6.012346 5.856926 4.738829 3.549823 35 H 6.800447 8.070159 8.399506 7.541861 6.166781 36 H 2.929408 4.249296 5.271605 5.283643 4.287653 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262538 9.057903 8.684972 7.412162 6.426445 42 H 11.924953 12.924543 12.757688 11.549903 10.427109 43 H 11.052805 12.215040 12.322641 11.275965 10.010496 44 H 7.097360 8.255523 8.567669 7.788485 6.551783 45 H 5.418701 6.521401 6.821671 6.100852 4.908231 46 H 6.437715 7.422975 7.300842 6.143240 4.914356 47 H 6.771939 7.925519 8.078734 7.113240 5.803317 48 H 7.827887 8.929392 8.929065 7.816121 6.534961 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649038 5.638977 6.474529 7.246108 7.254687 33 H 3.121879 3.604808 4.014628 4.035511 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295116 8.312035 9.598533 10.022272 9.203345 37 H 8.338228 9.149178 10.518461 11.160997 10.515033 38 H 10.059382 10.641806 12.027396 12.854201 12.386083 39 H 8.155150 8.195947 9.481293 10.612246 10.588790 40 H 5.896981 6.131468 7.471927 8.478035 8.316505 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974613 4.910839 4.965854 4.034610 45 H 3.459108 4.487518 5.711463 6.131350 5.425713 46 H 3.320582 3.653287 4.737904 5.443981 5.226279 47 H 4.006245 4.726044 5.640877 5.962961 5.409416 48 H 2.663619 3.188239 3.928230 4.239071 3.853191 31 32 33 34 35 31 C 0.000000 32 H 6.506827 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951909 4.910482 0.000000 35 H 2.824021 7.117038 4.795813 3.492952 0.000000 36 H 7.843572 8.688676 8.556285 5.241776 5.201964 37 H 9.137492 8.315091 9.275450 5.649708 6.813028 38 H 11.038948 9.057756 10.896029 7.036250 8.940053 39 H 9.446140 7.324160 9.455346 5.024238 8.080818 40 H 7.124803 6.403484 7.536289 2.762060 5.623164 41 H 3.368415 5.283123 4.149013 3.165932 4.518271 42 H 3.389596 8.032574 4.802499 6.928984 6.056089 43 H 2.135099 8.047876 4.126005 6.554352 4.566537 44 H 2.794038 5.150830 2.702178 3.633597 2.572184 45 H 4.099028 4.582077 3.798095 2.546473 3.019065 46 H 4.247927 7.379907 6.214273 2.662288 3.061599 47 H 4.429264 8.570762 6.827300 3.900320 2.516914 48 H 3.068383 7.874464 5.718093 3.756733 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309153 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298199 4.957104 4.301407 0.000000 40 H 4.758648 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815033 10.103625 7.350892 5.444913 42 H 11.085365 12.244307 13.926233 11.589033 9.497602 43 H 9.711229 11.158580 13.134060 11.550437 9.235032 44 H 6.035352 7.109114 9.065100 8.302734 6.104950 45 H 4.819081 5.519191 7.341723 6.673087 4.592408 46 H 5.809588 6.874463 8.449168 6.369762 4.033481 47 H 5.372384 6.959677 8.856039 7.531704 5.145098 48 H 6.701132 8.108009 9.919668 8.081821 5.695780 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459620 5.965280 4.514079 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492365 6.400424 6.061846 4.762902 4.395576 47 H 4.894383 6.878344 5.989841 4.918715 4.817700 48 H 3.550521 5.137166 4.551635 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213582545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000005 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2789 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000194 -0.000001067 -0.000000780 2 9 -0.000000030 -0.000000222 -0.000000174 3 9 0.000000991 0.000001373 0.000000539 4 8 0.000000324 0.000000346 -0.000000013 5 7 -0.000000707 0.000000406 0.000000435 6 7 -0.000000684 0.000000291 0.000000810 7 7 -0.000000961 0.000000739 0.000001167 8 7 0.000000003 -0.000000365 -0.000000400 9 7 -0.000000224 -0.000000115 0.000000090 10 6 -0.000000793 0.000000755 0.000001019 11 6 -0.000000777 0.000000428 0.000000860 12 6 -0.000000373 -0.000000170 0.000000133 13 6 -0.000000016 0.000000288 0.000000032 14 6 0.000000308 -0.000000299 -0.000000443 15 6 0.000000791 -0.000000165 -0.000000545 16 6 0.000000192 -0.000000530 -0.000000477 17 6 -0.000000210 -0.000000988 -0.000000776 18 6 -0.000000100 -0.000000736 -0.000000385 19 6 -0.000000399 -0.000000098 -0.000000164 20 6 -0.000000131 -0.000000548 -0.000000324 21 6 -0.000000413 -0.000000803 -0.000000494 22 6 -0.000000251 -0.000000779 -0.000000368 23 6 -0.000000188 -0.000000329 -0.000000046 24 6 0.000000004 -0.000000037 0.000000017 25 6 0.000000144 -0.000000199 -0.000000153 26 6 0.000000338 0.000000311 0.000000122 27 6 0.000000549 0.000000751 0.000000312 28 6 0.000000595 0.000001039 0.000000431 29 6 0.000000679 0.000000802 0.000000281 30 6 0.000000387 0.000000397 0.000000133 31 6 0.000000172 0.000000240 0.000000007 32 1 -0.000001002 0.000000848 0.000001299 33 1 -0.000000620 0.000000444 0.000000785 34 1 0.000000147 0.000000107 0.000000199 35 1 0.000000156 -0.000000477 -0.000000462 36 1 -0.000000325 -0.000001353 -0.000000862 37 1 -0.000000612 -0.000001091 -0.000000556 38 1 -0.000000652 -0.000000895 -0.000000384 39 1 0.000000228 0.000000261 0.000000074 40 1 0.000000290 0.000000053 -0.000000147 41 1 0.000000616 0.000000898 0.000000373 42 1 0.000000762 0.000001005 0.000000393 43 1 0.000000301 0.000000262 0.000000052 44 1 -0.000000530 -0.000000249 0.000000098 45 1 -0.000000585 -0.000000230 0.000000166 46 1 0.000000928 0.000000072 -0.000000493 47 1 0.000000921 -0.000000397 -0.000000862 48 1 0.000000954 0.000000029 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001373 RMS 0.000000560 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 0.000000048 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 75 DE= 8.19D-12 DEPred=-1.91D-12 R=-4.30D+00 Trust test=-4.30D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00238 0.00262 0.00314 0.00364 0.00772 Eigenvalues --- 0.00925 0.00989 0.01391 0.01522 0.01650 Eigenvalues --- 0.01806 0.01889 0.02042 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02195 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02255 0.02264 0.02272 0.02297 0.02402 Eigenvalues --- 0.02457 0.02497 0.02778 0.03167 0.04509 Eigenvalues --- 0.04728 0.04903 0.05179 0.05421 0.05567 Eigenvalues --- 0.05621 0.06022 0.06502 0.06906 0.07189 Eigenvalues --- 0.07733 0.08331 0.08887 0.09637 0.12702 Eigenvalues --- 0.14913 0.15514 0.15859 0.15929 0.15961 Eigenvalues --- 0.15988 0.16002 0.16006 0.16007 0.16011 Eigenvalues --- 0.16027 0.16122 0.16132 0.16827 0.18748 Eigenvalues --- 0.19298 0.19708 0.21346 0.21940 0.22040 Eigenvalues --- 0.22259 0.22990 0.23004 0.23569 0.23747 Eigenvalues --- 0.23911 0.24521 0.24677 0.24915 0.24983 Eigenvalues --- 0.25067 0.25158 0.25323 0.25852 0.26785 Eigenvalues --- 0.28142 0.29340 0.30298 0.30563 0.31660 Eigenvalues --- 0.33288 0.33688 0.34131 0.34453 0.34522 Eigenvalues --- 0.34624 0.34720 0.34803 0.35230 0.35346 Eigenvalues --- 0.35424 0.35475 0.35479 0.35507 0.35523 Eigenvalues --- 0.35775 0.35986 0.36059 0.36164 0.36829 Eigenvalues --- 0.39083 0.39796 0.41142 0.42125 0.42542 Eigenvalues --- 0.43253 0.44517 0.45543 0.45774 0.46745 Eigenvalues --- 0.46989 0.47101 0.47516 0.47642 0.47879 Eigenvalues --- 0.48187 0.48709 0.49751 0.50560 0.51587 Eigenvalues --- 0.52921 0.53910 0.54741 0.56236 0.59480 Eigenvalues --- 0.63519 0.65717 1.26652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.43318185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37553785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 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-0.00000 0.01295 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.156533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972968 6.685674 2 9 0 -2.018490 10.802724 2.800188 3 9 0 2.366579 9.395222 -0.054844 4 8 0 1.083378 8.432579 4.455566 5 7 0 1.115330 11.190451 5.099051 6 7 0 2.097019 10.918153 5.982094 7 7 0 2.730042 12.575654 4.579134 8 7 0 -0.484681 7.382119 6.489046 9 7 0 3.758508 4.215859 11.982159 10 6 0 3.039209 11.773543 5.629289 11 6 0 1.511139 12.175296 4.271205 12 6 0 -0.112706 10.433345 5.106644 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349036 8.335052 4.371637 15 6 0 -1.352168 7.108864 3.451825 16 6 0 -1.469123 7.889809 5.802129 17 6 0 -2.181893 7.279906 8.045555 18 6 0 -0.861539 7.036549 7.767930 19 6 0 2.977797 4.698284 11.269392 20 6 0 0.125556 6.445498 8.681324 21 6 0 -0.111892 6.374198 10.061049 22 6 0 0.817388 5.800590 10.912232 23 6 0 2.015280 5.290109 10.393831 24 6 0 2.267852 5.364700 9.018326 25 6 0 1.329317 5.937625 8.175088 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173933 9.306749 1.963452 28 6 0 1.281483 9.742305 0.651787 29 6 0 0.308411 10.522354 0.047123 30 6 0 -0.810994 10.873871 0.793772 31 6 0 -0.916155 10.437337 2.103754 32 1 0 3.982966 11.823867 6.155259 33 1 0 0.886127 12.564637 3.479449 34 1 0 0.931541 8.013624 5.323169 35 1 0 -2.212458 8.963224 4.133944 36 1 0 -2.731944 7.071863 8.951964 37 1 0 -1.024004 6.787133 10.479761 38 1 0 0.627652 5.752034 11.979099 39 1 0 3.196185 4.971126 8.618307 40 1 0 1.519932 5.990316 7.109035 41 1 0 1.954617 8.701585 2.407152 42 1 0 0.428277 10.844594 -0.981049 43 1 0 -1.604696 11.481725 0.373490 44 1 0 -0.937382 11.088952 4.820665 45 1 0 -0.265811 10.108329 6.137469 46 1 0 -0.463403 6.500617 3.634182 47 1 0 -2.239513 6.496780 3.633176 48 1 0 -1.354673 7.415211 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898397 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430683 3.905885 5.599207 2.832128 0.000000 6 N 5.895803 5.203389 6.231902 3.088013 1.348193 7 N 7.617018 5.371824 5.632141 4.460027 2.190068 8 N 2.554162 5.259352 7.416520 2.774404 4.358384 9 N 9.345094 12.691300 13.177736 9.032533 10.149310 10 C 7.181371 5.875936 6.198242 4.045360 2.079052 11 C 6.595161 4.062774 5.212993 3.771591 1.346074 12 C 4.082152 3.014663 5.819409 2.420245 1.442685 13 C 4.030377 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714199 3.809622 5.599397 2.948154 5.045915 16 C 1.736539 4.218830 7.161216 2.936511 4.250642 17 C 1.714008 6.320666 9.527834 4.987852 5.903043 18 C 2.541483 6.340432 8.785209 4.086974 5.318443 19 C 8.186117 11.573871 12.274899 7.997625 9.148230 20 C 3.980877 7.626934 9.489136 4.766859 6.027181 21 C 4.697982 8.715908 10.844386 6.089913 7.023090 22 C 6.071661 9.943279 11.644661 6.977582 7.932997 23 C 6.761597 10.213894 11.231660 6.782812 7.978636 24 C 6.292320 9.306454 9.928610 5.624380 7.115364 25 C 4.977391 7.985396 8.986806 4.485546 6.090975 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642538 3.658381 28 C 7.585747 4.077983 1.340607 4.027824 4.680053 29 C 7.827121 3.615584 2.348804 4.939849 5.159404 30 C 6.910542 2.342822 3.606040 4.791377 4.727196 31 C 5.590317 1.354131 4.064713 3.680789 3.696745 32 H 7.958652 6.951022 6.861225 4.774662 3.120917 33 H 6.794823 3.464467 4.972742 4.250366 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190022 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449671 7.229986 10.607334 6.051928 6.827095 37 H 4.422244 8.722947 11.369964 6.590863 7.274475 38 H 6.770293 10.805737 12.693010 7.999785 8.783466 39 H 7.118044 9.749404 9.771614 5.811542 7.442790 40 H 4.918924 7.365179 7.976927 3.632647 5.589736 41 H 6.558010 4.511634 2.590806 2.242191 3.761008 42 H 8.860998 4.504017 2.591438 5.983624 6.128562 43 H 7.348244 2.553650 4.506439 5.760762 5.460248 44 H 4.157615 2.309339 6.128252 3.357542 2.073988 45 H 3.482599 3.832951 6.766294 2.730795 2.038835 46 H 4.209663 4.649943 5.476902 2.607621 5.160696 47 H 3.466775 4.391340 6.574081 3.932588 5.952672 48 H 4.608276 3.474731 4.879401 3.345544 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407461 6.399611 0.000000 9 N 9.147791 11.213773 7.629164 0.000000 10 C 1.320563 1.357126 5.695752 9.899240 0.000000 11 C 2.202454 1.319406 5.645942 11.307614 2.083457 12 C 2.425765 3.598468 3.370368 10.045703 3.464658 13 C 3.299294 4.400741 2.971882 10.016487 4.284942 14 C 4.597964 5.887669 2.477622 10.048622 5.715033 15 C 5.727987 6.915278 3.170476 10.356404 6.766445 16 C 4.681946 6.409825 1.303353 8.889252 5.953010 17 C 5.983627 8.011749 2.305145 7.757164 7.300070 18 C 5.197031 7.331410 1.377311 6.860091 6.498365 19 C 8.210850 10.337983 6.484091 1.162016 9.048416 20 C 5.583650 7.822412 2.460840 5.391210 6.796496 21 C 6.493434 8.751345 3.730158 4.830020 7.663085 22 C 7.220330 9.469312 4.874545 3.508034 8.277810 23 C 7.151572 9.348837 5.086615 2.591456 8.110746 24 C 6.331567 8.480443 4.247785 3.510868 7.290668 25 C 5.495839 7.678304 2.867035 4.833140 6.592630 26 C 4.047788 4.375078 4.429344 11.356324 4.673513 27 C 4.426984 4.466431 5.190010 11.531335 4.796111 28 C 5.519047 5.054725 6.539374 12.847358 5.656063 29 C 6.211252 5.533486 7.210301 13.932700 6.339030 30 C 5.947872 5.455637 6.688420 13.798170 6.246255 31 C 4.934767 4.898435 5.362025 12.575459 5.464408 32 H 2.099310 2.149225 6.308757 9.585664 1.081598 33 H 3.231160 2.146964 6.147786 12.257599 3.143788 34 H 3.198251 4.959871 1.940039 8.170491 4.321223 35 H 5.080255 6.138090 3.321387 10.944605 6.141168 36 H 6.850764 8.902059 3.348495 7.711342 8.151821 37 H 6.858215 9.078394 4.070710 5.633921 8.056120 38 H 8.050584 10.283060 5.833965 3.487421 9.077129 39 H 6.597341 8.623286 4.888293 3.493156 7.431807 40 H 5.087888 7.157615 2.517931 5.648651 6.159835 41 H 4.208760 4.508570 4.934878 10.726440 4.582078 42 H 7.160688 6.261815 8.283993 14.935707 7.167738 43 H 6.743644 6.137922 7.447229 14.707752 7.019575 44 H 3.253564 3.964672 4.090116 10.980792 4.115315 45 H 2.502583 4.182252 2.757487 9.223706 3.735551 46 H 5.619882 6.927994 2.987934 9.629817 6.637205 47 H 6.623553 7.908478 3.466879 10.530165 7.726163 48 H 6.082398 6.931895 4.177889 11.320032 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369752 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876960 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965323 2.520032 1.502987 2.479412 17 C 7.200628 4.781517 4.814409 3.912116 4.671194 18 C 6.653076 4.379660 4.269474 3.668592 4.344504 19 C 10.345599 8.967809 8.932334 8.917768 9.256017 20 C 7.362036 5.360786 5.283602 4.931353 5.474613 21 C 8.355194 6.404905 6.529012 6.143686 6.764603 22 C 9.231544 7.485476 7.596212 7.341408 7.878847 23 C 9.227486 7.676949 7.631446 7.540365 7.927107 24 C 8.336186 6.830775 6.599278 6.595195 6.865318 25 C 7.360836 5.630833 5.342898 5.233304 5.556202 26 C 3.298550 2.513518 1.523521 2.534446 2.996442 27 C 3.697025 3.578311 2.531584 3.620625 3.664307 28 C 4.367193 4.718798 3.806458 4.768363 4.659544 29 C 4.692722 5.077796 4.349494 5.121801 5.099160 30 C 4.379333 4.391188 3.847979 4.419979 4.640409 31 C 3.689188 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212155 6.616901 7.616001 33 H 1.081251 2.861439 3.567832 4.866348 5.897134 34 H 4.331522 2.644312 1.922165 2.491939 3.088017 35 H 4.919494 2.741597 2.168124 1.093890 2.155003 36 H 8.121472 5.739901 5.873735 4.948483 5.670687 37 H 8.602640 6.557111 6.819665 6.309586 7.042946 38 H 10.072263 8.348260 8.559031 8.273618 8.858616 39 H 8.581185 7.288098 6.941292 7.071721 7.207633 40 H 6.804950 5.139610 4.623208 4.606746 4.782813 41 H 3.967120 3.815767 2.721549 3.861045 3.816141 42 H 5.525353 6.125503 5.433292 6.173159 6.064325 43 H 5.038021 5.072266 4.697019 5.094319 5.353674 44 H 2.734467 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042069 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861906 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716848 1.401822 22 C 5.975459 4.404758 3.772668 2.451532 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556594 10.540037 7.376697 28 C 6.125651 8.527965 7.909056 11.876580 8.756631 29 C 6.573433 8.982761 8.551636 12.922257 9.550059 30 C 5.866976 8.208794 7.960306 12.737010 9.094014 31 C 4.524782 6.846639 6.606908 11.493847 7.764301 32 H 6.732517 7.888364 6.999168 8.828287 7.084311 33 H 5.726784 7.628266 7.211460 11.266667 8.067331 34 H 2.451106 4.200381 3.185384 7.108882 3.792867 35 H 2.118398 4.258544 4.329308 9.800157 5.699467 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826413 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674020 3.406832 40 H 3.774987 4.030337 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280209 9.778170 6.913800 42 H 7.638219 10.049854 9.628575 13.940964 10.620976 43 H 6.510788 8.766357 8.659654 13.628462 9.868002 44 H 3.388294 5.143691 5.011397 9.887130 6.131574 45 H 2.546025 3.913073 3.528333 8.131803 4.476684 46 H 2.764294 4.797990 4.187315 8.566603 5.081689 47 H 2.690425 4.481707 4.391623 9.421608 5.574943 48 H 3.434131 5.704596 5.400959 10.235579 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037581 9.080589 9.038037 7.930080 6.717741 27 C 8.707713 9.617740 9.376169 8.155223 7.068208 28 C 10.090583 11.001329 10.736290 9.493963 8.430773 29 C 10.847238 11.857685 11.719392 10.532013 9.387534 30 C 10.325610 11.435604 11.459814 10.366946 9.134073 31 C 8.970757 10.104151 10.188849 9.147725 7.883568 32 H 7.856332 8.302382 8.032887 7.270462 6.765309 33 H 9.090381 10.050040 10.099624 9.188440 8.134047 34 H 5.120935 6.012335 5.856930 4.738852 3.549851 35 H 6.800441 8.070155 8.399507 7.541866 6.166787 36 H 2.929415 4.249299 5.271599 5.283632 4.287642 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262525 9.057894 8.684980 7.412189 6.426473 42 H 11.924938 12.924531 12.757694 11.549926 10.427131 43 H 11.052786 12.215026 12.322644 11.275984 10.010515 44 H 7.097321 8.255494 8.567670 7.788515 6.551813 45 H 5.418663 6.521372 6.821674 6.100886 4.908268 46 H 6.437714 7.422969 7.300825 6.143214 4.914329 47 H 6.771953 7.925527 8.078723 7.113213 5.803289 48 H 7.827887 8.929388 8.929053 7.816103 6.534943 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380416 2.724131 2.395103 1.384801 32 H 5.649021 5.638952 6.474497 7.246075 7.254660 33 H 3.121901 3.604845 4.014665 4.035534 3.598857 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048541 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338194 9.149148 10.518431 11.160965 10.514998 38 H 10.059359 10.641786 12.027376 12.854179 12.386059 39 H 8.155187 8.195988 9.481333 10.612284 10.588826 40 H 5.897024 6.131514 7.471970 8.478075 8.316542 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320590 3.653298 4.737917 5.443993 5.226289 47 H 4.006246 4.726047 5.640880 5.962964 5.409418 48 H 2.663620 3.188238 3.928232 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506808 0.000000 33 H 3.109046 4.159219 0.000000 34 H 4.433170 4.951921 4.910508 0.000000 35 H 2.824018 7.117040 4.795807 3.492953 0.000000 36 H 7.843564 8.688678 8.556251 5.241774 5.201964 37 H 9.137456 8.315032 9.275371 5.649679 6.813016 38 H 11.038924 9.057727 10.895982 7.036231 8.940046 39 H 9.446174 7.324322 9.455455 5.024275 8.080827 40 H 7.124841 6.403635 7.536398 2.762118 5.623174 41 H 3.368415 5.283101 4.149056 3.165932 4.518271 42 H 3.389596 8.032538 4.802522 6.928984 6.056086 43 H 2.135099 8.047849 4.126001 6.554353 4.566534 44 H 2.794040 5.150831 2.702164 3.633598 2.572182 45 H 4.099030 4.582083 3.798088 2.546473 3.019074 46 H 4.247935 7.379906 6.214299 2.662280 3.061599 47 H 4.429265 8.570764 6.827308 3.900317 2.516912 48 H 3.068390 7.874453 5.718110 3.756724 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309176 0.000000 38 H 4.710878 2.459149 0.000000 39 H 6.298185 4.957104 4.301407 0.000000 40 H 4.758632 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.815005 10.103606 7.350936 5.444964 42 H 11.085362 12.244275 13.926211 11.589071 9.497641 43 H 9.711220 11.158544 13.134036 11.550470 9.235066 44 H 6.035321 7.109045 9.065054 8.302786 6.105008 45 H 4.819059 5.519121 7.341677 6.673142 4.592477 46 H 5.809596 6.874468 8.449167 6.369728 4.033439 47 H 5.372404 6.959705 8.856055 7.531664 5.145049 48 H 6.701143 8.108013 9.919668 8.081796 5.695753 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514083 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492375 6.400436 6.061856 4.762900 4.395574 47 H 4.894386 6.878347 5.989842 4.918711 4.817703 48 H 3.550517 5.137171 4.551643 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210340248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000022 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3140 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001062 -0.000000745 2 9 -0.000000029 -0.000000210 -0.000000175 3 9 0.000000927 0.000001383 0.000000576 4 8 0.000000365 0.000000466 -0.000000105 5 7 -0.000000645 0.000000301 0.000000684 6 7 -0.000000811 0.000000400 0.000000727 7 7 -0.000000788 0.000000768 0.000001082 8 7 0.000000043 -0.000000348 -0.000000371 9 7 -0.000000253 -0.000000102 0.000000078 10 6 -0.000000917 0.000000700 0.000001112 11 6 -0.000000745 0.000000395 0.000000767 12 6 -0.000000355 -0.000000030 0.000000145 13 6 0.000000027 0.000000085 -0.000000004 14 6 0.000000289 -0.000000332 -0.000000452 15 6 0.000000755 -0.000000139 -0.000000543 16 6 0.000000070 -0.000000537 -0.000000451 17 6 -0.000000202 -0.000001061 -0.000000808 18 6 -0.000000040 -0.000000700 -0.000000356 19 6 -0.000000206 -0.000000195 -0.000000007 20 6 -0.000000118 -0.000000536 -0.000000463 21 6 -0.000000427 -0.000000857 -0.000000455 22 6 -0.000000487 -0.000000697 -0.000000314 23 6 -0.000000160 -0.000000342 -0.000000122 24 6 0.000000076 -0.000000026 -0.000000065 25 6 0.000000028 -0.000000062 -0.000000177 26 6 0.000000318 0.000000291 0.000000126 27 6 0.000000522 0.000000760 0.000000341 28 6 0.000000713 0.000001008 0.000000346 29 6 0.000000666 0.000000784 0.000000316 30 6 0.000000348 0.000000423 0.000000156 31 6 0.000000179 0.000000231 0.000000005 32 1 -0.000001006 0.000000859 0.000001286 33 1 -0.000000648 0.000000465 0.000000744 34 1 0.000000088 0.000000088 0.000000257 35 1 0.000000186 -0.000000434 -0.000000456 36 1 -0.000000395 -0.000001322 -0.000000892 37 1 -0.000000611 -0.000001162 -0.000000542 38 1 -0.000000664 -0.000000934 -0.000000362 39 1 0.000000271 0.000000287 0.000000063 40 1 0.000000344 0.000000047 -0.000000113 41 1 0.000000600 0.000000880 0.000000390 42 1 0.000000764 0.000001013 0.000000375 43 1 0.000000309 0.000000269 0.000000032 44 1 -0.000000557 -0.000000237 0.000000156 45 1 -0.000000535 -0.000000284 0.000000096 46 1 0.000000938 0.000000080 -0.000000483 47 1 0.000000935 -0.000000404 -0.000000870 48 1 0.000000939 0.000000032 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000561 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 0.000000036 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 76 DE= -1.64D-11 DEPred=-2.16D-11 R= 7.59D-01 Trust test= 7.59D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00280 0.00303 0.00364 0.00770 Eigenvalues --- 0.00909 0.00995 0.01358 0.01536 0.01649 Eigenvalues --- 0.01805 0.01889 0.02043 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02185 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02235 0.02244 Eigenvalues --- 0.02255 0.02265 0.02272 0.02296 0.02406 Eigenvalues --- 0.02440 0.02494 0.02780 0.03154 0.04435 Eigenvalues --- 0.04714 0.04883 0.05185 0.05435 0.05567 Eigenvalues --- 0.05618 0.06048 0.06514 0.06923 0.07336 Eigenvalues --- 0.07801 0.08337 0.08883 0.09624 0.12707 Eigenvalues --- 0.14937 0.15531 0.15796 0.15929 0.15973 Eigenvalues --- 0.15984 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16027 0.16123 0.16129 0.16821 0.18796 Eigenvalues --- 0.19288 0.19759 0.21313 0.21687 0.21984 Eigenvalues --- 0.22258 0.22977 0.23022 0.23538 0.23746 Eigenvalues --- 0.23903 0.24467 0.24684 0.24922 0.24978 Eigenvalues --- 0.25079 0.25140 0.25331 0.25858 0.26731 Eigenvalues --- 0.28101 0.29338 0.30330 0.30580 0.31766 Eigenvalues --- 0.33331 0.33602 0.34121 0.34463 0.34523 Eigenvalues --- 0.34604 0.34719 0.34803 0.35283 0.35348 Eigenvalues --- 0.35424 0.35472 0.35480 0.35509 0.35526 Eigenvalues --- 0.35772 0.35986 0.36064 0.36174 0.36845 Eigenvalues --- 0.39099 0.39798 0.41109 0.42118 0.42530 Eigenvalues --- 0.43168 0.44480 0.45348 0.45579 0.46749 Eigenvalues --- 0.46996 0.47107 0.47548 0.47688 0.47955 Eigenvalues --- 0.48194 0.48794 0.49724 0.50734 0.51216 Eigenvalues --- 0.52969 0.53897 0.54721 0.56259 0.59502 Eigenvalues --- 0.63530 0.65664 1.26613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.11544148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28476252D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00001 -0.00001 3.11787 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 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-3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.784491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961780 7.972955 6.685672 2 9 0 -2.018489 10.802736 2.800190 3 9 0 2.366563 9.395202 -0.054853 4 8 0 1.083372 8.432578 4.455564 5 7 0 1.115343 11.190443 5.099053 6 7 0 2.097016 10.918146 5.982113 7 7 0 2.730081 12.575615 4.579134 8 7 0 -0.484684 7.382131 6.489050 9 7 0 3.758523 4.215889 11.982161 10 6 0 3.039223 11.773518 5.629307 11 6 0 1.511177 12.175268 4.271194 12 6 0 -0.112701 10.433350 5.106642 13 6 0 -0.057035 9.194297 4.172750 14 6 0 -1.349044 8.335062 4.371641 15 6 0 -1.352188 7.108876 3.451826 16 6 0 -1.469128 7.889815 5.802132 17 6 0 -2.181900 7.279890 8.045551 18 6 0 -0.861543 7.036548 7.767930 19 6 0 2.977810 4.698308 11.269392 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111917 6.374149 10.061042 22 6 0 0.817367 5.800548 10.912225 23 6 0 2.015288 5.290126 10.393831 24 6 0 2.267883 5.364768 9.018334 25 6 0 1.329344 5.937686 8.175095 26 6 0 0.056482 9.651384 2.723853 27 6 0 1.173923 9.306740 1.963448 28 6 0 1.281472 9.742293 0.651781 29 6 0 0.308403 10.522347 0.047119 30 6 0 -0.810998 10.873872 0.793770 31 6 0 -0.916158 10.437341 2.103753 32 1 0 3.982973 11.823839 6.155289 33 1 0 0.886181 12.564603 3.479423 34 1 0 0.931533 8.013626 5.323168 35 1 0 -2.212462 8.963241 4.133953 36 1 0 -2.731955 7.071839 8.951957 37 1 0 -1.024052 6.787036 10.479751 38 1 0 0.627611 5.751951 11.979087 39 1 0 3.196237 4.971241 8.618319 40 1 0 1.519978 5.990416 7.109048 41 1 0 1.954604 8.701571 2.407146 42 1 0 0.428268 10.844585 -0.981053 43 1 0 -1.604697 11.481731 0.373490 44 1 0 -0.937371 11.088965 4.820661 45 1 0 -0.265810 10.108336 6.137466 46 1 0 -0.463424 6.500626 3.634175 47 1 0 -2.239534 6.496796 3.633182 48 1 0 -1.354700 7.415225 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898410 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641970 4.240218 4.787180 0.000000 5 N 5.430702 3.905892 5.599213 2.832122 0.000000 6 N 5.895809 5.203397 6.231931 3.088021 1.348192 7 N 7.617038 5.371840 5.632141 4.460009 2.190068 8 N 2.554161 5.259352 7.416517 2.774401 4.358373 9 N 9.345095 12.691296 13.177729 9.032528 10.149284 10 C 7.181380 5.875948 6.198268 4.045356 2.079052 11 C 6.595187 4.062788 5.212978 3.771570 1.346074 12 C 4.082173 3.014663 5.819410 2.420244 1.442685 13 C 4.030384 2.884146 4.877173 1.400259 2.493412 14 C 2.843726 3.001171 5.875669 2.435815 3.841293 15 C 3.714186 3.809618 5.599393 2.948157 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250642 17 C 1.714008 6.320677 9.527834 4.987855 5.903058 18 C 2.541483 6.340436 8.785207 4.086975 5.318442 19 C 8.186118 11.573868 12.274892 7.997619 9.148206 20 C 3.980877 7.626936 9.489133 4.766857 6.027173 21 C 4.697981 8.715926 10.844398 6.089928 7.023119 22 C 6.071660 9.943293 11.644670 6.977593 7.933015 23 C 6.761599 10.213892 11.231654 6.782808 7.978616 24 C 6.292323 9.306438 9.928588 5.624357 7.115307 25 C 4.977393 7.985380 8.986784 4.485521 6.090918 26 C 5.255763 2.374225 3.622611 2.353468 3.021831 27 C 6.417354 3.623484 2.346008 2.642538 3.658385 28 C 7.585749 4.077983 1.340607 4.027824 4.680060 29 C 7.827125 3.615584 2.348804 4.939848 5.159412 30 C 6.910549 2.342822 3.606040 4.791377 4.727205 31 C 5.590326 1.354131 4.064713 3.680789 3.696753 32 H 7.958656 6.951035 6.861262 4.774662 3.120917 33 H 6.794856 3.464483 4.972700 4.250337 2.136359 34 H 4.125041 4.779873 5.735083 0.975352 3.190012 35 H 2.837853 2.280415 6.220945 3.353738 4.118997 36 H 2.449669 7.229997 10.607334 6.051931 6.827113 37 H 4.422242 8.722981 11.369990 6.590892 7.274539 38 H 6.770291 10.805759 12.693028 7.999805 8.783504 39 H 7.118047 9.749376 9.771577 5.811505 7.442703 40 H 4.918929 7.365150 7.976889 3.632597 5.589641 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.861002 4.504017 2.591438 5.983624 6.128571 43 H 7.348253 2.553651 4.506439 5.760762 5.460258 44 H 4.157646 2.309339 6.128250 3.357542 2.073990 45 H 3.482619 3.832947 6.766296 2.730796 2.038834 46 H 4.209652 4.649937 5.476891 2.607623 5.160693 47 H 3.466754 4.391339 6.574077 3.932590 5.952671 48 H 4.608263 3.474723 4.879401 3.345552 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407444 6.399592 0.000000 9 N 9.147755 11.213720 7.629165 0.000000 10 C 1.320563 1.357126 5.695732 9.899187 0.000000 11 C 2.202454 1.319406 5.645929 11.307576 2.083457 12 C 2.425764 3.598469 3.370366 10.045694 3.464658 13 C 3.299301 4.400736 2.971880 10.016482 4.284945 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727993 6.915272 3.170483 10.356416 6.766447 16 C 4.681941 6.409821 1.303354 8.889253 5.953003 17 C 5.983629 8.011761 2.305145 7.757166 7.300073 18 C 5.197021 7.331402 1.377311 6.860092 6.498352 19 C 8.210816 10.337934 6.484091 1.162016 9.048366 20 C 5.583632 7.822392 2.460840 5.391210 6.796472 21 C 6.493456 8.751369 3.730163 4.830019 7.663103 22 C 7.220341 9.469322 4.874548 3.508034 8.277816 23 C 7.151541 9.348796 5.086615 2.591456 8.110703 24 C 6.331496 8.480356 4.247782 3.510869 7.290580 25 C 5.495769 7.678223 2.867031 4.833140 6.592546 26 C 4.047805 4.375080 4.429343 11.356319 4.673527 27 C 4.427008 4.466429 5.190007 11.531328 4.796130 28 C 5.519074 5.054729 6.539372 12.847351 5.656087 29 C 6.211275 5.533497 7.210299 13.932694 6.339055 30 C 5.947891 5.455653 6.688419 13.798164 6.246277 31 C 4.934781 4.898448 5.362024 12.575454 5.464425 32 H 2.099310 2.149225 6.308734 9.585599 1.081598 33 H 3.231160 2.146964 6.147775 12.257566 3.143788 34 H 3.198249 4.959850 1.940035 8.170487 4.321211 35 H 5.080251 6.138092 3.321386 10.944605 6.141167 36 H 6.850768 8.902077 3.348495 7.711347 8.151827 37 H 6.858271 9.078461 4.070719 5.633920 8.056179 38 H 8.050617 10.283097 5.833969 3.487420 9.077161 39 H 6.597239 8.623157 4.888288 3.493158 7.431678 40 H 5.087778 7.157490 2.517923 5.648651 6.159709 41 H 4.208785 4.508560 4.934874 10.726433 4.582093 42 H 7.160713 6.261828 8.283991 14.935700 7.167766 43 H 6.743661 6.137942 7.447229 14.707747 7.019597 44 H 3.253560 3.964678 4.090119 10.980786 4.115315 45 H 2.502574 4.182252 2.757483 9.223700 3.735546 46 H 5.619889 6.927981 2.987945 9.629835 6.637205 47 H 6.623555 7.908473 3.466886 10.530179 7.726162 48 H 6.082410 6.931894 4.177897 11.320046 6.979335 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369744 1.552581 0.000000 14 C 4.789378 2.543931 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965328 2.520033 1.502987 2.479412 17 C 7.200647 4.781536 4.814415 3.912116 4.671186 18 C 6.653075 4.379668 4.269477 3.668593 4.344505 19 C 10.345565 8.967801 8.932330 8.917769 9.256029 20 C 7.362025 5.360789 5.283602 4.931354 5.474618 21 C 8.355223 6.404936 6.529030 6.143692 6.764602 22 C 9.231561 7.485498 7.596225 7.341413 7.878848 23 C 9.227458 7.676944 7.631442 7.540367 7.927117 24 C 8.336117 6.830743 6.599259 6.595192 6.865336 25 C 7.360770 5.630799 5.342876 5.233301 5.556220 26 C 3.298544 2.513519 1.523521 2.534445 2.996439 27 C 3.697011 3.578313 2.531584 3.620624 3.664303 28 C 4.367183 4.718799 3.806458 4.768362 4.659539 29 C 4.692720 5.077796 4.349494 5.121800 5.099155 30 C 4.379339 4.391189 3.847979 4.419978 4.640403 31 C 3.689194 3.108520 2.562030 3.122544 3.617471 32 H 3.127792 4.450580 5.212160 6.616900 7.616005 33 H 1.081251 2.861441 3.567818 4.866344 5.897120 34 H 4.331501 2.644311 1.922163 2.491939 3.088022 35 H 4.919496 2.741594 2.168123 1.093890 2.155003 36 H 8.121496 5.739922 5.873742 4.948482 5.670676 37 H 8.602709 6.557169 6.819698 6.309597 7.042939 38 H 10.072304 8.348298 8.559053 8.273625 8.858614 39 H 8.581080 7.288045 6.941258 7.071715 7.207657 40 H 6.804843 5.139547 4.623166 4.606739 4.782841 41 H 3.967099 3.815768 2.721548 3.861043 3.816138 42 H 5.525352 6.125503 5.433292 6.173158 6.064319 43 H 5.038032 5.072266 4.697020 5.094320 5.353669 44 H 2.734475 1.091648 2.187361 2.820475 4.229290 45 H 3.303463 1.091639 2.176962 2.726909 4.170089 46 H 6.042054 4.213964 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229200 0.000000 21 C 4.719913 3.027772 2.501814 3.716848 1.401822 22 C 5.975462 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423042 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241379 5.755246 10.300163 6.765642 27 C 4.871231 7.236135 6.556593 10.540031 7.376695 28 C 6.125651 8.527967 7.909055 11.876574 8.756629 29 C 6.573433 8.982764 8.551637 12.922251 9.550058 30 C 5.866977 8.208800 7.960309 12.737005 9.094015 31 C 4.524784 6.846646 6.606911 11.493842 7.764302 32 H 6.732508 7.888360 6.999150 8.828227 7.084281 33 H 5.726788 7.628292 7.211465 11.266637 8.067324 34 H 2.451104 4.200382 3.185383 7.108879 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213957 6.603451 2.937840 37 H 4.826420 2.740228 2.728120 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593830 2.150249 41 H 4.889460 7.136067 6.280206 9.778163 6.913796 42 H 7.638219 10.049857 9.628576 13.940958 10.620975 43 H 6.510790 8.766365 8.659658 13.628458 9.868003 44 H 3.388305 5.143717 5.011410 9.887126 6.131581 45 H 2.546027 3.913093 3.528341 8.131798 4.476688 46 H 2.764295 4.797984 4.187319 8.566620 5.081698 47 H 2.690422 4.481691 4.391620 9.421620 5.574945 48 H 3.434131 5.704589 5.400961 10.235592 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037597 9.080601 9.038033 7.930060 6.717721 27 C 8.707727 9.617751 9.376164 8.155202 7.068186 28 C 10.090596 11.001339 10.736285 9.493943 8.430753 29 C 10.847252 11.857696 11.719387 10.531993 9.387515 30 C 10.325626 11.435616 11.459811 10.366928 9.134055 31 C 8.970774 10.104164 10.188846 9.147707 7.883550 32 H 7.856345 8.302381 8.032834 7.270362 6.765217 33 H 9.090414 10.050061 10.099600 9.188376 8.133988 34 H 5.120950 6.012346 5.856927 4.738832 3.549826 35 H 6.800446 8.070159 8.399506 7.541862 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262537 9.057903 8.684974 7.412166 6.426449 42 H 11.924952 12.924542 12.757690 11.549906 10.427112 43 H 11.052803 12.215039 12.322641 11.275967 10.010498 44 H 7.097356 8.255520 8.567669 7.788488 6.551786 45 H 5.418698 6.521398 6.821671 6.100855 4.908235 46 H 6.437715 7.422974 7.300840 6.143239 4.914354 47 H 6.771941 7.925520 8.078733 7.113238 5.803315 48 H 7.827888 8.929392 8.929064 7.816120 6.534960 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380416 2.724132 2.395103 1.384801 32 H 5.649039 5.638978 6.474530 7.246108 7.254686 33 H 3.121880 3.604809 4.014630 4.035511 3.598850 34 H 3.194433 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295116 8.312035 9.598534 10.022271 9.203344 37 H 8.338225 9.149176 10.518459 11.160994 10.515029 38 H 10.059380 10.641805 12.027395 12.854199 12.386081 39 H 8.155154 8.195952 9.481298 10.612250 10.588794 40 H 5.896986 6.131474 7.471932 8.478040 8.316510 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910840 4.965855 4.034611 45 H 3.459108 4.487518 5.711463 6.131350 5.425713 46 H 3.320582 3.653288 4.737905 5.443981 5.226279 47 H 4.006245 4.726044 5.640877 5.962960 5.409415 48 H 2.663619 3.188238 3.928230 4.239071 3.853191 31 32 33 34 35 31 C 0.000000 32 H 6.506827 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433169 4.951912 4.910483 0.000000 35 H 2.824019 7.117038 4.795812 3.492951 0.000000 36 H 7.843571 8.688677 8.556284 5.241776 5.201964 37 H 9.137489 8.315086 9.275444 5.649706 6.813027 38 H 11.038946 9.057754 10.896026 7.036249 8.940052 39 H 9.446143 7.324178 9.455357 5.024243 8.080819 40 H 7.124807 6.403501 7.536300 2.762067 5.623165 41 H 3.368414 5.283125 4.149014 3.165932 4.518271 42 H 3.389596 8.032574 4.802499 6.928984 6.056088 43 H 2.135099 8.047875 4.126004 6.554352 4.566536 44 H 2.794039 5.150830 2.702178 3.633598 2.572184 45 H 4.099028 4.582077 3.798095 2.546473 3.019066 46 H 4.247927 7.379909 6.214274 2.662287 3.061599 47 H 4.429263 8.570764 6.827300 3.900319 2.516914 48 H 3.068383 7.874466 5.718093 3.756732 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309155 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298197 4.957104 4.301408 0.000000 40 H 4.758647 4.297479 4.956860 2.475170 0.000000 41 H 8.213063 8.815031 10.103624 7.350897 5.444919 42 H 11.085365 12.244304 13.926231 11.589038 9.497607 43 H 9.711228 11.158576 13.134058 11.550440 9.235035 44 H 6.035349 7.109107 9.065096 8.302739 6.104956 45 H 4.819081 5.519185 7.341719 6.673092 4.592415 46 H 5.809589 6.874463 8.449168 6.369760 4.033478 47 H 5.372385 6.959679 8.856040 7.531701 5.145094 48 H 6.701132 8.108009 9.919668 8.081819 5.695778 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965281 4.514080 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492366 6.400425 6.061846 4.762902 4.395576 47 H 4.894383 6.878343 5.989840 4.918715 4.817701 48 H 3.550520 5.137166 4.551635 4.417715 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212583428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000020 -0.000011 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2814 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000321 -0.000001088 -0.000000794 2 9 0.000000010 -0.000000236 -0.000000219 3 9 0.000001062 0.000001348 0.000000483 4 8 0.000000479 0.000000306 -0.000000173 5 7 -0.000000803 0.000000608 0.000000297 6 7 -0.000000567 0.000000335 0.000000899 7 7 -0.000000993 0.000000856 0.000001066 8 7 -0.000000162 -0.000000317 -0.000000442 9 7 -0.000000267 -0.000000081 0.000000038 10 6 -0.000000785 0.000000578 0.000001109 11 6 -0.000000850 0.000000234 0.000000937 12 6 -0.000000319 -0.000000389 0.000000045 13 6 -0.000000150 0.000000585 0.000000046 14 6 0.000000315 -0.000000346 -0.000000499 15 6 0.000000817 -0.000000201 -0.000000488 16 6 0.000000369 -0.000000559 -0.000000414 17 6 -0.000000124 -0.000000920 -0.000000857 18 6 -0.000000065 -0.000000824 -0.000000291 19 6 -0.000000211 -0.000000238 0.000000033 20 6 -0.000000144 -0.000000529 -0.000000343 21 6 -0.000000421 -0.000000792 -0.000000630 22 6 -0.000000227 -0.000000782 -0.000000366 23 6 -0.000000315 -0.000000247 -0.000000084 24 6 -0.000000049 -0.000000006 -0.000000096 25 6 0.000000124 -0.000000195 -0.000000114 26 6 0.000000419 0.000000239 0.000000135 27 6 0.000000563 0.000000732 0.000000354 28 6 0.000000480 0.000001077 0.000000519 29 6 0.000000747 0.000000774 0.000000213 30 6 0.000000353 0.000000400 0.000000176 31 6 0.000000071 0.000000346 0.000000029 32 1 -0.000000968 0.000000875 0.000001303 33 1 -0.000000603 0.000000464 0.000000803 34 1 0.000000125 0.000000042 0.000000362 35 1 0.000000124 -0.000000473 -0.000000450 36 1 -0.000000313 -0.000001364 -0.000000839 37 1 -0.000000616 -0.000001091 -0.000000547 38 1 -0.000000635 -0.000000910 -0.000000365 39 1 0.000000246 0.000000260 0.000000104 40 1 0.000000285 0.000000061 -0.000000134 41 1 0.000000616 0.000000904 0.000000362 42 1 0.000000762 0.000001002 0.000000396 43 1 0.000000297 0.000000261 0.000000058 44 1 -0.000000532 -0.000000232 0.000000068 45 1 -0.000000596 -0.000000199 0.000000191 46 1 0.000000914 0.000000090 -0.000000514 47 1 0.000000899 -0.000000402 -0.000000861 48 1 0.000000960 0.000000044 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001364 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000066 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 77 DE= 3.18D-11 DEPred=-1.78D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00234 0.00266 0.00314 0.00365 0.00771 Eigenvalues --- 0.00921 0.00990 0.01391 0.01524 0.01652 Eigenvalues --- 0.01806 0.01889 0.02045 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02195 Eigenvalues --- 0.02207 0.02213 0.02220 0.02236 0.02244 Eigenvalues --- 0.02255 0.02264 0.02272 0.02298 0.02404 Eigenvalues --- 0.02456 0.02496 0.02778 0.03162 0.04512 Eigenvalues --- 0.04730 0.04921 0.05176 0.05425 0.05566 Eigenvalues --- 0.05620 0.06026 0.06501 0.06904 0.07206 Eigenvalues --- 0.07744 0.08335 0.08891 0.09637 0.12700 Eigenvalues --- 0.14910 0.15506 0.15847 0.15929 0.15963 Eigenvalues --- 0.15986 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16026 0.16125 0.16133 0.16838 0.18748 Eigenvalues --- 0.19303 0.19726 0.21332 0.21937 0.22040 Eigenvalues --- 0.22260 0.22975 0.23004 0.23545 0.23747 Eigenvalues --- 0.23916 0.24555 0.24666 0.24912 0.24979 Eigenvalues --- 0.25076 0.25178 0.25320 0.25860 0.26803 Eigenvalues --- 0.28160 0.29342 0.30328 0.30584 0.31708 Eigenvalues --- 0.33280 0.33671 0.34185 0.34457 0.34523 Eigenvalues --- 0.34627 0.34718 0.34805 0.35235 0.35346 Eigenvalues --- 0.35424 0.35475 0.35478 0.35506 0.35525 Eigenvalues --- 0.35775 0.35985 0.36047 0.36167 0.36858 Eigenvalues --- 0.39133 0.39792 0.41163 0.42158 0.42542 Eigenvalues --- 0.43262 0.44538 0.45554 0.45790 0.46735 Eigenvalues --- 0.46998 0.47109 0.47503 0.47687 0.47937 Eigenvalues --- 0.48193 0.48671 0.49853 0.50587 0.51538 Eigenvalues --- 0.52917 0.53911 0.54703 0.56230 0.59511 Eigenvalues --- 0.63515 0.65615 1.26616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-5.57482204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34453815D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.834516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972969 6.685674 2 9 0 -2.018490 10.802725 2.800188 3 9 0 2.366579 9.395221 -0.054845 4 8 0 1.083378 8.432580 4.455566 5 7 0 1.115330 11.190452 5.099051 6 7 0 2.097019 10.918154 5.982093 7 7 0 2.730043 12.575654 4.579132 8 7 0 -0.484681 7.382119 6.489046 9 7 0 3.758507 4.215858 11.982160 10 6 0 3.039209 11.773544 5.629288 11 6 0 1.511140 12.175296 4.271203 12 6 0 -0.112706 10.433346 5.106644 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349036 8.335052 4.371637 15 6 0 -1.352169 7.108864 3.451825 16 6 0 -1.469123 7.889809 5.802129 17 6 0 -2.181893 7.279906 8.045555 18 6 0 -0.861539 7.036549 7.767930 19 6 0 2.977797 4.698283 11.269392 20 6 0 0.125556 6.445498 8.681324 21 6 0 -0.111894 6.374195 10.061048 22 6 0 0.817387 5.800587 10.912232 23 6 0 2.015280 5.290109 10.393831 24 6 0 2.267853 5.364702 9.018327 25 6 0 1.329318 5.937627 8.175088 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173933 9.306749 1.963452 28 6 0 1.281483 9.742305 0.651787 29 6 0 0.308411 10.522354 0.047123 30 6 0 -0.810994 10.873871 0.793772 31 6 0 -0.916155 10.437337 2.103754 32 1 0 3.982966 11.823869 6.155258 33 1 0 0.886127 12.564636 3.479448 34 1 0 0.931541 8.013624 5.323169 35 1 0 -2.212458 8.963225 4.133945 36 1 0 -2.731944 7.071862 8.951965 37 1 0 -1.024006 6.787128 10.479761 38 1 0 0.627649 5.752029 11.979099 39 1 0 3.196187 4.971130 8.618308 40 1 0 1.519934 5.990320 7.109036 41 1 0 1.954616 8.701584 2.407152 42 1 0 0.428277 10.844593 -0.981049 43 1 0 -1.604696 11.481725 0.373490 44 1 0 -0.937382 11.088953 4.820665 45 1 0 -0.265810 10.108329 6.137469 46 1 0 -0.463404 6.500618 3.634182 47 1 0 -2.239513 6.496781 3.633177 48 1 0 -1.354674 7.415212 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898398 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430684 3.905884 5.599207 2.832129 0.000000 6 N 5.895804 5.203389 6.231902 3.088014 1.348193 7 N 7.617019 5.371823 5.632140 4.460027 2.190068 8 N 2.554162 5.259352 7.416520 2.774404 4.358385 9 N 9.345094 12.691301 13.177736 9.032533 10.149312 10 C 7.181371 5.875935 6.198243 4.045360 2.079052 11 C 6.595162 4.062773 5.212992 3.771590 1.346074 12 C 4.082152 3.014663 5.819409 2.420244 1.442685 13 C 4.030377 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714199 3.809622 5.599397 2.948154 5.045916 16 C 1.736539 4.218831 7.161216 2.936511 4.250642 17 C 1.714008 6.320667 9.527834 4.987852 5.903044 18 C 2.541483 6.340432 8.785208 4.086975 5.318443 19 C 8.186117 11.573871 12.274899 7.997625 9.148231 20 C 3.980877 7.626934 9.489136 4.766859 6.027182 21 C 4.697982 8.715910 10.844386 6.089914 7.023092 22 C 6.071661 9.943280 11.644662 6.977583 7.932999 23 C 6.761597 10.213894 11.231659 6.782812 7.978637 24 C 6.292321 9.306454 9.928609 5.624379 7.115363 25 C 4.977391 7.985396 8.986805 4.485545 6.090974 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642537 3.658381 28 C 7.585747 4.077983 1.340607 4.027824 4.680053 29 C 7.827121 3.615584 2.348804 4.939848 5.159404 30 C 6.910542 2.342822 3.606040 4.791377 4.727196 31 C 5.590318 1.354131 4.064713 3.680789 3.696744 32 H 7.958653 6.951021 6.861225 4.774662 3.120917 33 H 6.794823 3.464466 4.972741 4.250365 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190022 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229986 10.607334 6.051928 6.827096 37 H 4.422244 8.722949 11.369966 6.590864 7.274479 38 H 6.770292 10.805738 12.693010 7.999786 8.783469 39 H 7.118044 9.749403 9.771612 5.811541 7.442788 40 H 4.918924 7.365178 7.976926 3.632646 5.589733 41 H 6.558010 4.511634 2.590806 2.242191 3.761009 42 H 8.860999 4.504017 2.591438 5.983624 6.128562 43 H 7.348244 2.553650 4.506439 5.760762 5.460248 44 H 4.157615 2.309339 6.128253 3.357542 2.073989 45 H 3.482600 3.832951 6.766294 2.730795 2.038835 46 H 4.209663 4.649943 5.476901 2.607621 5.160696 47 H 3.466775 4.391341 6.574081 3.932588 5.952672 48 H 4.608275 3.474731 4.879401 3.345545 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407461 6.399611 0.000000 9 N 9.147792 11.213775 7.629164 0.000000 10 C 1.320563 1.357126 5.695753 9.899242 0.000000 11 C 2.202454 1.319406 5.645943 11.307615 2.083457 12 C 2.425765 3.598468 3.370368 10.045703 3.464658 13 C 3.299294 4.400741 2.971883 10.016487 4.284942 14 C 4.597965 5.887669 2.477622 10.048622 5.715033 15 C 5.727988 6.915278 3.170476 10.356404 6.766446 16 C 4.681947 6.409825 1.303353 8.889252 5.953010 17 C 5.983628 8.011750 2.305145 7.757164 7.300071 18 C 5.197032 7.331411 1.377311 6.860091 6.498366 19 C 8.210851 10.337984 6.484091 1.162016 9.048417 20 C 5.583651 7.822413 2.460840 5.391210 6.796497 21 C 6.493438 8.751348 3.730158 4.830020 7.663088 22 C 7.220333 9.469315 4.874545 3.508034 8.277814 23 C 7.151573 9.348838 5.086615 2.591456 8.110748 24 C 6.331566 8.480442 4.247785 3.510868 7.290668 25 C 5.495838 7.678303 2.867035 4.833140 6.592629 26 C 4.047788 4.375077 4.429344 11.356324 4.673513 27 C 4.426984 4.466430 5.190010 11.531335 4.796111 28 C 5.519048 5.054724 6.539374 12.847358 5.656063 29 C 6.211252 5.533485 7.210301 13.932701 6.339030 30 C 5.947872 5.455636 6.688420 13.798170 6.246254 31 C 4.934767 4.898434 5.362025 12.575459 5.464407 32 H 2.099310 2.149225 6.308757 9.585666 1.081598 33 H 3.231160 2.146963 6.147786 12.257600 3.143788 34 H 3.198252 4.959871 1.940039 8.170491 4.321224 35 H 5.080255 6.138089 3.321387 10.944605 6.141168 36 H 6.850765 8.902061 3.348495 7.711343 8.151822 37 H 6.858220 9.078399 4.070711 5.633921 8.056125 38 H 8.050588 10.283064 5.833965 3.487421 9.077134 39 H 6.597339 8.623283 4.888293 3.493156 7.431804 40 H 5.087885 7.157611 2.517930 5.648651 6.159832 41 H 4.208761 4.508570 4.934878 10.726440 4.582078 42 H 7.160689 6.261814 8.283993 14.935707 7.167738 43 H 6.743644 6.137920 7.447229 14.707752 7.019574 44 H 3.253564 3.964672 4.090116 10.980792 4.115315 45 H 2.502582 4.182252 2.757486 9.223706 3.735551 46 H 5.619883 6.927994 2.987934 9.629818 6.637206 47 H 6.623554 7.908478 3.466879 10.530165 7.726163 48 H 6.082399 6.931895 4.177890 11.320033 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965324 2.520032 1.502987 2.479412 17 C 7.200629 4.781518 4.814409 3.912116 4.671194 18 C 6.653076 4.379660 4.269475 3.668592 4.344504 19 C 10.345600 8.967809 8.932335 8.917768 9.256017 20 C 7.362037 5.360787 5.283602 4.931353 5.474613 21 C 8.355197 6.404907 6.529013 6.143686 6.764603 22 C 9.231547 7.485477 7.596213 7.341408 7.878847 23 C 9.227487 7.676949 7.631446 7.540366 7.927107 24 C 8.336185 6.830774 6.599278 6.595195 6.865319 25 C 7.360835 5.630832 5.342897 5.233304 5.556202 26 C 3.298549 2.513518 1.523521 2.534446 2.996442 27 C 3.697024 3.578311 2.531584 3.620625 3.664307 28 C 4.367192 4.718798 3.806458 4.768362 4.659544 29 C 4.692721 5.077796 4.349494 5.121801 5.099160 30 C 4.379332 4.391188 3.847979 4.419979 4.640409 31 C 3.689187 3.108520 2.562030 3.122544 3.617476 32 H 3.127793 4.450581 5.212156 6.616902 7.616002 33 H 1.081251 2.861439 3.567831 4.866347 5.897133 34 H 4.331522 2.644312 1.922165 2.491939 3.088017 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121473 5.739901 5.873735 4.948483 5.670686 37 H 8.602644 6.557114 6.819667 6.309586 7.042945 38 H 10.072267 8.348262 8.559033 8.273618 8.858616 39 H 8.581183 7.288096 6.941290 7.071721 7.207634 40 H 6.804946 5.139607 4.623206 4.606746 4.782814 41 H 3.967119 3.815767 2.721549 3.861045 3.816140 42 H 5.525352 6.125503 5.433292 6.173159 6.064325 43 H 5.038020 5.072266 4.697019 5.094320 5.353674 44 H 2.734467 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042069 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300168 6.765642 27 C 4.871232 7.236134 6.556594 10.540037 7.376697 28 C 6.125651 8.527965 7.909056 11.876581 8.756630 29 C 6.573433 8.982761 8.551636 12.922257 9.550059 30 C 5.866976 8.208794 7.960307 12.737010 9.094014 31 C 4.524782 6.846639 6.606908 11.493847 7.764301 32 H 6.732518 7.888365 6.999170 8.828290 7.084313 33 H 5.726784 7.628267 7.211461 11.266668 8.067331 34 H 2.451106 4.200381 3.185384 7.108883 3.792867 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826413 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674020 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280208 9.778170 6.913799 42 H 7.638219 10.049854 9.628575 13.940964 10.620976 43 H 6.510788 8.766357 8.659655 13.628462 9.868002 44 H 3.388294 5.143691 5.011397 9.887131 6.131574 45 H 2.546025 3.913074 3.528333 8.131803 4.476684 46 H 2.764294 4.797990 4.187316 8.566604 5.081689 47 H 2.690425 4.481706 4.391623 9.421608 5.574942 48 H 3.434131 5.704596 5.400959 10.235579 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037582 9.080590 9.038037 7.930079 6.717740 27 C 8.707714 9.617741 9.376169 8.155222 7.068207 28 C 10.090583 11.001329 10.736290 9.493963 8.430773 29 C 10.847238 11.857686 11.719392 10.532012 9.387534 30 C 10.325611 11.435605 11.459815 10.366945 9.134072 31 C 8.970758 10.104152 10.188849 9.147724 7.883568 32 H 7.856336 8.302386 8.032889 7.270462 6.765309 33 H 9.090384 10.050042 10.099625 9.188438 8.134046 34 H 5.120936 6.012336 5.856931 4.738851 3.549850 35 H 6.800441 8.070155 8.399507 7.541866 6.166787 36 H 2.929415 4.249298 5.271599 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262526 9.057894 8.684980 7.412188 6.426472 42 H 11.924939 12.924532 12.757694 11.549925 10.427130 43 H 11.052787 12.215027 12.322644 11.275984 10.010514 44 H 7.097322 8.255495 8.567670 7.788514 6.551812 45 H 5.418665 6.521374 6.821674 6.100885 4.908267 46 H 6.437714 7.422970 7.300826 6.143215 4.914330 47 H 6.771952 7.925526 8.078723 7.113213 5.803290 48 H 7.827886 8.929388 8.929053 7.816103 6.534944 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649021 5.638953 6.474497 7.246075 7.254659 33 H 3.121899 3.604844 4.014664 4.035533 3.598856 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338195 9.149149 10.518432 11.160966 10.515000 38 H 10.059360 10.641787 12.027377 12.854180 12.386061 39 H 8.155186 8.195987 9.481332 10.612282 10.588825 40 H 5.897023 6.131513 7.471969 8.478074 8.316541 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320589 3.653297 4.737916 5.443992 5.226288 47 H 4.006246 4.726046 5.640880 5.962964 5.409418 48 H 2.663620 3.188238 3.928232 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506807 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951922 4.910507 0.000000 35 H 2.824019 7.117040 4.795806 3.492953 0.000000 36 H 7.843564 8.688679 8.556252 5.241774 5.201964 37 H 9.137458 8.315037 9.275375 5.649681 6.813016 38 H 11.038926 9.057732 10.895985 7.036232 8.940046 39 H 9.446173 7.324320 9.455453 5.024274 8.080827 40 H 7.124840 6.403632 7.536395 2.762116 5.623173 41 H 3.368415 5.283102 4.149055 3.165932 4.518271 42 H 3.389596 8.032538 4.802520 6.928984 6.056087 43 H 2.135099 8.047848 4.125999 6.554353 4.566534 44 H 2.794041 5.150831 2.702165 3.633597 2.572182 45 H 4.099031 4.582083 3.798089 2.546473 3.019074 46 H 4.247935 7.379907 6.214298 2.662280 3.061599 47 H 4.429265 8.570765 6.827307 3.900317 2.516912 48 H 3.068390 7.874454 5.718108 3.756724 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309174 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298185 4.957104 4.301407 0.000000 40 H 4.758633 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815006 10.103607 7.350934 5.444962 42 H 11.085362 12.244276 13.926212 11.589070 9.497640 43 H 9.711220 11.158545 13.134037 11.550469 9.235065 44 H 6.035321 7.109047 9.065056 8.302785 6.105006 45 H 4.819060 5.519124 7.341680 6.673140 4.592475 46 H 5.809596 6.874468 8.449167 6.369729 4.033441 47 H 5.372403 6.959703 8.856054 7.531665 5.145051 48 H 6.701142 8.108013 9.919667 8.081797 5.695755 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965285 4.514083 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492374 6.400435 6.061855 4.762900 4.395574 47 H 4.894386 6.878347 5.989843 4.918711 4.817703 48 H 3.550517 5.137171 4.551643 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210156865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000018 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2246 832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3518 3440. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001084 -0.000000719 2 9 -0.000000049 -0.000000205 -0.000000161 3 9 0.000000918 0.000001386 0.000000581 4 8 0.000000345 0.000000444 -0.000000048 5 7 -0.000000774 0.000000143 0.000000719 6 7 -0.000000786 0.000000465 0.000000701 7 7 -0.000000680 0.000000690 0.000001248 8 7 0.000000086 -0.000000335 -0.000000460 9 7 -0.000000278 -0.000000081 0.000000053 10 6 -0.000000891 0.000000804 0.000000986 11 6 -0.000000673 0.000000437 0.000000803 12 6 -0.000000332 -0.000000021 0.000000147 13 6 0.000000050 0.000000063 -0.000000006 14 6 0.000000284 -0.000000325 -0.000000433 15 6 0.000000757 -0.000000127 -0.000000542 16 6 0.000000064 -0.000000536 -0.000000453 17 6 -0.000000290 -0.000001050 -0.000000778 18 6 -0.000000109 -0.000000674 -0.000000376 19 6 -0.000000223 -0.000000190 -0.000000022 20 6 -0.000000113 -0.000000552 -0.000000396 21 6 -0.000000432 -0.000000854 -0.000000409 22 6 -0.000000464 -0.000000714 -0.000000331 23 6 -0.000000145 -0.000000351 -0.000000093 24 6 0.000000100 -0.000000040 -0.000000013 25 6 0.000000062 -0.000000081 -0.000000214 26 6 0.000000302 0.000000312 0.000000110 27 6 0.000000519 0.000000760 0.000000332 28 6 0.000000725 0.000001001 0.000000340 29 6 0.000000655 0.000000790 0.000000320 30 6 0.000000357 0.000000416 0.000000153 31 6 0.000000210 0.000000217 -0.000000005 32 1 -0.000001063 0.000000846 0.000001261 33 1 -0.000000703 0.000000483 0.000000677 34 1 0.000000105 0.000000104 0.000000216 35 1 0.000000183 -0.000000438 -0.000000463 36 1 -0.000000374 -0.000001323 -0.000000905 37 1 -0.000000605 -0.000001157 -0.000000553 38 1 -0.000000663 -0.000000932 -0.000000369 39 1 0.000000272 0.000000288 0.000000059 40 1 0.000000339 0.000000058 -0.000000137 41 1 0.000000604 0.000000882 0.000000391 42 1 0.000000765 0.000001013 0.000000373 43 1 0.000000306 0.000000272 0.000000031 44 1 -0.000000571 -0.000000224 0.000000144 45 1 -0.000000544 -0.000000286 0.000000118 46 1 0.000000941 0.000000076 -0.000000482 47 1 0.000000937 -0.000000402 -0.000000868 48 1 0.000000940 0.000000030 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001386 RMS 0.000000561 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 0.000000039 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 78 DE= 2.00D-11 DEPred=-1.83D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00281 0.00303 0.00363 0.00770 Eigenvalues --- 0.00909 0.00995 0.01360 0.01537 0.01650 Eigenvalues --- 0.01806 0.01889 0.02044 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02185 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02235 0.02244 Eigenvalues --- 0.02255 0.02265 0.02272 0.02298 0.02405 Eigenvalues --- 0.02442 0.02494 0.02781 0.03152 0.04427 Eigenvalues --- 0.04714 0.04877 0.05184 0.05439 0.05568 Eigenvalues --- 0.05619 0.06052 0.06515 0.06922 0.07340 Eigenvalues --- 0.07796 0.08335 0.08887 0.09626 0.12706 Eigenvalues --- 0.14919 0.15537 0.15785 0.15929 0.15974 Eigenvalues --- 0.15983 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16025 0.16126 0.16128 0.16828 0.18809 Eigenvalues --- 0.19292 0.19767 0.21315 0.21705 0.21986 Eigenvalues --- 0.22266 0.22977 0.23016 0.23536 0.23752 Eigenvalues --- 0.23901 0.24482 0.24682 0.24913 0.24972 Eigenvalues --- 0.25084 0.25133 0.25332 0.25857 0.26737 Eigenvalues --- 0.28106 0.29340 0.30358 0.30584 0.31760 Eigenvalues --- 0.33319 0.33601 0.34150 0.34463 0.34522 Eigenvalues --- 0.34606 0.34718 0.34805 0.35279 0.35348 Eigenvalues --- 0.35424 0.35472 0.35480 0.35508 0.35527 Eigenvalues --- 0.35774 0.35989 0.36074 0.36193 0.36861 Eigenvalues --- 0.39097 0.39777 0.41102 0.42110 0.42548 Eigenvalues --- 0.43182 0.44465 0.45381 0.45583 0.46730 Eigenvalues --- 0.46983 0.47088 0.47529 0.47776 0.47965 Eigenvalues --- 0.48200 0.48777 0.49771 0.50790 0.51220 Eigenvalues --- 0.52973 0.53895 0.54693 0.56259 0.59483 Eigenvalues --- 0.63554 0.65688 1.26596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.12683669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28218485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 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2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.752614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961780 7.972955 6.685672 2 9 0 -2.018489 10.802736 2.800190 3 9 0 2.366563 9.395202 -0.054853 4 8 0 1.083371 8.432578 4.455564 5 7 0 1.115344 11.190442 5.099053 6 7 0 2.097016 10.918146 5.982114 7 7 0 2.730083 12.575613 4.579135 8 7 0 -0.484684 7.382131 6.489050 9 7 0 3.758523 4.215891 11.982161 10 6 0 3.039223 11.773517 5.629309 11 6 0 1.511179 12.175267 4.271194 12 6 0 -0.112701 10.433351 5.106641 13 6 0 -0.057035 9.194297 4.172750 14 6 0 -1.349044 8.335062 4.371641 15 6 0 -1.352189 7.108876 3.451825 16 6 0 -1.469128 7.889815 5.802132 17 6 0 -2.181901 7.279890 8.045551 18 6 0 -0.861543 7.036548 7.767930 19 6 0 2.977810 4.698310 11.269392 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111918 6.374148 10.061042 22 6 0 0.817367 5.800547 10.912225 23 6 0 2.015288 5.290127 10.393831 24 6 0 2.267884 5.364770 9.018334 25 6 0 1.329345 5.937688 8.175095 26 6 0 0.056482 9.651384 2.723853 27 6 0 1.173923 9.306740 1.963447 28 6 0 1.281472 9.742293 0.651780 29 6 0 0.308403 10.522347 0.047119 30 6 0 -0.810998 10.873872 0.793770 31 6 0 -0.916158 10.437341 2.103753 32 1 0 3.982972 11.823838 6.155292 33 1 0 0.886184 12.564601 3.479422 34 1 0 0.931533 8.013626 5.323168 35 1 0 -2.212462 8.963242 4.133953 36 1 0 -2.731955 7.071838 8.951957 37 1 0 -1.024053 6.787033 10.479750 38 1 0 0.627611 5.751949 11.979087 39 1 0 3.196239 4.971244 8.618320 40 1 0 1.519979 5.990419 7.109048 41 1 0 1.954603 8.701571 2.407146 42 1 0 0.428267 10.844585 -0.981054 43 1 0 -1.604697 11.481731 0.373490 44 1 0 -0.937371 11.088966 4.820661 45 1 0 -0.265811 10.108336 6.137466 46 1 0 -0.463425 6.500626 3.634174 47 1 0 -2.239534 6.496796 3.633182 48 1 0 -1.354701 7.415226 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898411 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641970 4.240218 4.787180 0.000000 5 N 5.430702 3.905892 5.599213 2.832121 0.000000 6 N 5.895809 5.203397 6.231934 3.088021 1.348192 7 N 7.617038 5.371841 5.632141 4.460008 2.190068 8 N 2.554161 5.259352 7.416517 2.774401 4.358373 9 N 9.345095 12.691296 13.177729 9.032527 10.149283 10 C 7.181380 5.875949 6.198271 4.045356 2.079052 11 C 6.595187 4.062789 5.212977 3.771568 1.346074 12 C 4.082173 3.014662 5.819410 2.420244 1.442685 13 C 4.030384 2.884146 4.877173 1.400259 2.493412 14 C 2.843726 3.001171 5.875669 2.435816 3.841293 15 C 3.714186 3.809617 5.599392 2.948158 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320677 9.527834 4.987855 5.903058 18 C 2.541483 6.340437 8.785207 4.086975 5.318442 19 C 8.186118 11.573868 12.274891 7.997619 9.148205 20 C 3.980877 7.626936 9.489133 4.766857 6.027172 21 C 4.697981 8.715927 10.844398 6.089929 7.023119 22 C 6.071660 9.943293 11.644671 6.977593 7.933015 23 C 6.761599 10.213892 11.231653 6.782808 7.978614 24 C 6.292323 9.306438 9.928587 5.624356 7.115305 25 C 4.977394 7.985380 8.986784 4.485520 6.090916 26 C 5.255763 2.374225 3.622611 2.353468 3.021831 27 C 6.417354 3.623484 2.346008 2.642538 3.658386 28 C 7.585749 4.077983 1.340607 4.027824 4.680061 29 C 7.827125 3.615584 2.348804 4.939848 5.159413 30 C 6.910549 2.342822 3.606040 4.791377 4.727205 31 C 5.590326 1.354131 4.064713 3.680789 3.696753 32 H 7.958655 6.951035 6.861266 4.774662 3.120917 33 H 6.794857 3.464484 4.972698 4.250335 2.136359 34 H 4.125041 4.779873 5.735083 0.975352 3.190012 35 H 2.837853 2.280415 6.220946 3.353738 4.118996 36 H 2.449669 7.229997 10.607334 6.051931 6.827113 37 H 4.422243 8.722982 11.369991 6.590893 7.274540 38 H 6.770291 10.805760 12.693028 7.999805 8.783505 39 H 7.118047 9.749375 9.771576 5.811504 7.442700 40 H 4.918929 7.365149 7.976888 3.632595 5.589638 41 H 6.558010 4.511634 2.590806 2.242191 3.761011 42 H 8.861002 4.504017 2.591438 5.983624 6.128572 43 H 7.348253 2.553651 4.506439 5.760762 5.460258 44 H 4.157647 2.309339 6.128250 3.357542 2.073990 45 H 3.482619 3.832947 6.766296 2.730796 2.038834 46 H 4.209652 4.649936 5.476890 2.607623 5.160693 47 H 3.466753 4.391339 6.574077 3.932590 5.952671 48 H 4.608263 3.474722 4.879401 3.345553 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407443 6.399591 0.000000 9 N 9.147753 11.213717 7.629165 0.000000 10 C 1.320563 1.357126 5.695730 9.899184 0.000000 11 C 2.202454 1.319406 5.645928 11.307574 2.083457 12 C 2.425764 3.598469 3.370366 10.045694 3.464658 13 C 3.299301 4.400736 2.971880 10.016482 4.284945 14 C 4.597964 5.887666 2.477623 10.048624 5.715032 15 C 5.727994 6.915272 3.170483 10.356417 6.766447 16 C 4.681940 6.409821 1.303354 8.889253 5.953003 17 C 5.983628 8.011761 2.305145 7.757166 7.300071 18 C 5.197019 7.331401 1.377311 6.860092 6.498350 19 C 8.210814 10.337931 6.484091 1.162016 9.048363 20 C 5.583630 7.822390 2.460840 5.391210 6.796470 21 C 6.493455 8.751368 3.730163 4.830019 7.663102 22 C 7.220340 9.469321 4.874548 3.508034 8.277815 23 C 7.151539 9.348793 5.086616 2.591456 8.110700 24 C 6.331493 8.480352 4.247782 3.510869 7.290576 25 C 5.495766 7.678220 2.867031 4.833140 6.592543 26 C 4.047806 4.375081 4.429343 11.356318 4.673529 27 C 4.427010 4.466429 5.190007 11.531328 4.796131 28 C 5.519076 5.054730 6.539372 12.847351 5.656090 29 C 6.211277 5.533499 7.210299 13.932694 6.339058 30 C 5.947892 5.455655 6.688419 13.798164 6.246279 31 C 4.934782 4.898449 5.362024 12.575454 5.464426 32 H 2.099309 2.149225 6.308732 9.585595 1.081598 33 H 3.231160 2.146964 6.147775 12.257564 3.143788 34 H 3.198249 4.959849 1.940035 8.170487 4.321211 35 H 5.080251 6.138092 3.321386 10.944605 6.141167 36 H 6.850766 8.902077 3.348495 7.711348 8.151826 37 H 6.858271 9.078461 4.070719 5.633919 8.056179 38 H 8.050616 10.283096 5.833970 3.487420 9.077160 39 H 6.597235 8.623152 4.888288 3.493158 7.431673 40 H 5.087774 7.157486 2.517923 5.648651 6.159705 41 H 4.208787 4.508560 4.934874 10.726433 4.582095 42 H 7.160715 6.261830 8.283991 14.935700 7.167768 43 H 6.743662 6.137944 7.447229 14.707747 7.019599 44 H 3.253560 3.964678 4.090119 10.980786 4.115315 45 H 2.502574 4.182252 2.757482 9.223700 3.735546 46 H 5.619890 6.927981 2.987945 9.629836 6.637205 47 H 6.623555 7.908473 3.466886 10.530179 7.726162 48 H 6.082411 6.931894 4.177897 11.320047 6.979336 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369743 1.552581 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965328 2.520033 1.502987 2.479412 17 C 7.200647 4.781536 4.814415 3.912116 4.671186 18 C 6.653075 4.379668 4.269477 3.668593 4.344505 19 C 10.345562 8.967801 8.932330 8.917769 9.256029 20 C 7.362024 5.360789 5.283602 4.931354 5.474619 21 C 8.355223 6.404937 6.529030 6.143692 6.764602 22 C 9.231560 7.485499 7.596225 7.341413 7.878849 23 C 9.227456 7.676944 7.631442 7.540367 7.927118 24 C 8.336114 6.830742 6.599258 6.595192 6.865337 25 C 7.360767 5.630798 5.342875 5.233301 5.556220 26 C 3.298545 2.513519 1.523522 2.534445 2.996438 27 C 3.697010 3.578313 2.531584 3.620624 3.664303 28 C 4.367183 4.718799 3.806459 4.768362 4.659539 29 C 4.692721 5.077796 4.349494 5.121800 5.099155 30 C 4.379340 4.391188 3.847979 4.419978 4.640403 31 C 3.689195 3.108520 2.562030 3.122544 3.617471 32 H 3.127792 4.450580 5.212160 6.616900 7.616006 33 H 1.081251 2.861441 3.567817 4.866344 5.897119 34 H 4.331500 2.644310 1.922163 2.491939 3.088022 35 H 4.919497 2.741594 2.168123 1.093890 2.155003 36 H 8.121496 5.739922 5.873742 4.948482 5.670676 37 H 8.602710 6.557171 6.819699 6.309597 7.042939 38 H 10.072304 8.348299 8.559053 8.273625 8.858614 39 H 8.581076 7.288044 6.941257 7.071715 7.207658 40 H 6.804839 5.139545 4.623165 4.606739 4.782842 41 H 3.967098 3.815768 2.721548 3.861043 3.816137 42 H 5.525353 6.125503 5.433292 6.173158 6.064319 43 H 5.038034 5.072266 4.697020 5.094320 5.353669 44 H 2.734476 1.091648 2.187362 2.820475 4.229291 45 H 3.303463 1.091639 2.176962 2.726908 4.170088 46 H 6.042053 4.213964 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229200 0.000000 21 C 4.719914 3.027772 2.501814 3.716848 1.401822 22 C 5.975462 4.404756 3.772668 2.451532 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941111 3.761870 2.452637 2.423042 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241379 5.755246 10.300162 6.765642 27 C 4.871231 7.236135 6.556593 10.540031 7.376695 28 C 6.125651 8.527967 7.909055 11.876574 8.756629 29 C 6.573433 8.982764 8.551637 12.922251 9.550058 30 C 5.866977 8.208801 7.960309 12.737005 9.094015 31 C 4.524784 6.846646 6.606911 11.493842 7.764302 32 H 6.732507 7.888358 6.999148 8.828223 7.084278 33 H 5.726788 7.628293 7.211465 11.266635 8.067324 34 H 2.451104 4.200382 3.185383 7.108878 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213957 6.603451 2.937840 37 H 4.826420 2.740227 2.728120 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030346 2.683311 4.593830 2.150249 41 H 4.889460 7.136067 6.280206 9.778162 6.913796 42 H 7.638219 10.049857 9.628576 13.940958 10.620975 43 H 6.510791 8.766365 8.659658 13.628458 9.868003 44 H 3.388306 5.143718 5.011411 9.887126 6.131581 45 H 2.546027 3.913093 3.528341 8.131797 4.476688 46 H 2.764295 4.797984 4.187320 8.566621 5.081698 47 H 2.690422 4.481691 4.391620 9.421621 5.574945 48 H 3.434131 5.704588 5.400961 10.235593 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037598 9.080602 9.038033 7.930060 6.717720 27 C 8.707728 9.617751 9.376164 8.155201 7.068185 28 C 10.090597 11.001339 10.736285 9.493942 8.430752 29 C 10.847252 11.857697 11.719387 10.531993 9.387515 30 C 10.325627 11.435617 11.459811 10.366927 9.134054 31 C 8.970774 10.104164 10.188846 9.147706 7.883550 32 H 7.856343 8.302379 8.032830 7.270357 6.765213 33 H 9.090415 10.050060 10.099599 9.188373 8.133985 34 H 5.120950 6.012346 5.856927 4.738831 3.549826 35 H 6.800447 8.070159 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271605 5.283643 4.287653 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262538 9.057903 8.684974 7.412165 6.426448 42 H 11.924952 12.924542 12.757690 11.549906 10.427111 43 H 11.052804 12.215039 12.322641 11.275967 10.010498 44 H 7.097357 8.255521 8.567669 7.788487 6.551786 45 H 5.418699 6.521399 6.821671 6.100855 4.908234 46 H 6.437716 7.422975 7.300841 6.143240 4.914355 47 H 6.771940 7.925520 8.078734 7.113239 5.803316 48 H 7.827888 8.929392 8.929065 7.816121 6.534961 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380416 2.724132 2.395103 1.384801 32 H 5.649040 5.638981 6.474533 7.246111 7.254689 33 H 3.121879 3.604807 4.014628 4.035510 3.598850 34 H 3.194433 3.608133 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295116 8.312035 9.598534 10.022271 9.203344 37 H 8.338226 9.149177 10.518460 11.160995 10.515030 38 H 10.059381 10.641806 12.027396 12.854200 12.386081 39 H 8.155153 8.195951 9.481297 10.612249 10.588794 40 H 5.896985 6.131472 7.471931 8.478039 8.316509 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910840 4.965854 4.034611 45 H 3.459108 4.487518 5.711463 6.131350 5.425713 46 H 3.320582 3.653288 4.737905 5.443981 5.226279 47 H 4.006244 4.726044 5.640877 5.962960 5.409415 48 H 2.663619 3.188238 3.928230 4.239071 3.853190 31 32 33 34 35 31 C 0.000000 32 H 6.506829 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433169 4.951911 4.910482 0.000000 35 H 2.824020 7.117038 4.795812 3.492951 0.000000 36 H 7.843572 8.688675 8.556285 5.241776 5.201964 37 H 9.137490 8.315085 9.275445 5.649707 6.813027 38 H 11.038946 9.057752 10.896026 7.036249 8.940052 39 H 9.446142 7.324172 9.455353 5.024242 8.080819 40 H 7.124806 6.403496 7.536296 2.762065 5.623165 41 H 3.368414 5.283127 4.149012 3.165932 4.518271 42 H 3.389596 8.032577 4.802498 6.928984 6.056088 43 H 2.135099 8.047877 4.126005 6.554352 4.566536 44 H 2.794039 5.150830 2.702179 3.633598 2.572184 45 H 4.099028 4.582076 3.798095 2.546473 3.019065 46 H 4.247927 7.379910 6.214273 2.662288 3.061599 47 H 4.429263 8.570764 6.827300 3.900320 2.516914 48 H 3.068383 7.874467 5.718092 3.756733 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309155 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298198 4.957104 4.301408 0.000000 40 H 4.758647 4.297479 4.956860 2.475169 0.000000 41 H 8.213063 8.815032 10.103624 7.350896 5.444918 42 H 11.085365 12.244305 13.926232 11.589037 9.497606 43 H 9.711228 11.158577 13.134058 11.550439 9.235035 44 H 6.035350 7.109109 9.065097 8.302738 6.104955 45 H 4.819081 5.519186 7.341720 6.673091 4.592413 46 H 5.809589 6.874463 8.449168 6.369761 4.033479 47 H 5.372384 6.959679 8.856040 7.531702 5.145095 48 H 6.701132 8.108010 9.919668 8.081820 5.695779 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965281 4.514080 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492365 6.400424 6.061846 4.762902 4.395576 47 H 4.894383 6.878344 5.989840 4.918715 4.817700 48 H 3.550520 5.137166 4.551635 4.417715 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212620638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000019 -0.000011 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 3121. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3008 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3111 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000336 -0.000001089 -0.000000801 2 9 0.000000008 -0.000000238 -0.000000222 3 9 0.000001068 0.000001347 0.000000480 4 8 0.000000480 0.000000308 -0.000000191 5 7 -0.000000765 0.000000686 0.000000242 6 7 -0.000000540 0.000000278 0.000000965 7 7 -0.000001071 0.000000848 0.000001034 8 7 -0.000000143 -0.000000321 -0.000000431 9 7 -0.000000259 -0.000000084 0.000000042 10 6 -0.000000787 0.000000564 0.000001112 11 6 -0.000000875 0.000000256 0.000000900 12 6 -0.000000331 -0.000000416 0.000000042 13 6 -0.000000171 0.000000631 0.000000047 14 6 0.000000327 -0.000000348 -0.000000504 15 6 0.000000813 -0.000000204 -0.000000486 16 6 0.000000354 -0.000000552 -0.000000414 17 6 -0.000000112 -0.000000904 -0.000000874 18 6 -0.000000065 -0.000000844 -0.000000269 19 6 -0.000000191 -0.000000253 0.000000053 20 6 -0.000000143 -0.000000527 -0.000000346 21 6 -0.000000424 -0.000000787 -0.000000648 22 6 -0.000000229 -0.000000783 -0.000000361 23 6 -0.000000340 -0.000000233 -0.000000091 24 6 -0.000000056 0.000000004 -0.000000123 25 6 0.000000125 -0.000000202 -0.000000112 26 6 0.000000437 0.000000231 0.000000148 27 6 0.000000570 0.000000730 0.000000344 28 6 0.000000450 0.000001089 0.000000529 29 6 0.000000761 0.000000769 0.000000214 30 6 0.000000365 0.000000397 0.000000164 31 6 0.000000059 0.000000355 0.000000030 32 1 -0.000000944 0.000000872 0.000001321 33 1 -0.000000583 0.000000450 0.000000830 34 1 0.000000128 0.000000024 0.000000381 35 1 0.000000122 -0.000000478 -0.000000449 36 1 -0.000000305 -0.000001368 -0.000000832 37 1 -0.000000621 -0.000001084 -0.000000547 38 1 -0.000000633 -0.000000909 -0.000000362 39 1 0.000000248 0.000000255 0.000000105 40 1 0.000000280 0.000000062 -0.000000135 41 1 0.000000618 0.000000904 0.000000361 42 1 0.000000759 0.000000999 0.000000403 43 1 0.000000295 0.000000260 0.000000062 44 1 -0.000000523 -0.000000238 0.000000067 45 1 -0.000000598 -0.000000189 0.000000201 46 1 0.000000916 0.000000088 -0.000000515 47 1 0.000000900 -0.000000400 -0.000000861 48 1 0.000000962 0.000000044 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001368 RMS 0.000000571 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 0.000000072 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 79 DE= -6.28D-11 DEPred=-1.75D-11 R= 3.58D+00 Trust test= 3.58D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00266 0.00316 0.00365 0.00771 Eigenvalues --- 0.00918 0.00989 0.01395 0.01524 0.01653 Eigenvalues --- 0.01806 0.01889 0.02045 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02195 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02255 0.02264 0.02272 0.02299 0.02404 Eigenvalues --- 0.02457 0.02497 0.02779 0.03163 0.04517 Eigenvalues --- 0.04730 0.04926 0.05177 0.05429 0.05567 Eigenvalues --- 0.05621 0.06030 0.06502 0.06902 0.07199 Eigenvalues --- 0.07748 0.08334 0.08891 0.09640 0.12697 Eigenvalues --- 0.14899 0.15508 0.15837 0.15930 0.15965 Eigenvalues --- 0.15985 0.16002 0.16006 0.16007 0.16012 Eigenvalues --- 0.16026 0.16129 0.16131 0.16845 0.18767 Eigenvalues --- 0.19308 0.19719 0.21336 0.21940 0.22035 Eigenvalues --- 0.22271 0.22967 0.23003 0.23554 0.23741 Eigenvalues --- 0.23918 0.24573 0.24666 0.24909 0.24973 Eigenvalues --- 0.25074 0.25173 0.25324 0.25859 0.26812 Eigenvalues --- 0.28172 0.29344 0.30346 0.30587 0.31715 Eigenvalues --- 0.33280 0.33663 0.34211 0.34457 0.34523 Eigenvalues --- 0.34630 0.34719 0.34805 0.35240 0.35346 Eigenvalues --- 0.35424 0.35474 0.35479 0.35507 0.35526 Eigenvalues --- 0.35774 0.35989 0.36064 0.36163 0.36871 Eigenvalues --- 0.39117 0.39776 0.41172 0.42157 0.42548 Eigenvalues --- 0.43262 0.44547 0.45555 0.45810 0.46728 Eigenvalues --- 0.46993 0.47104 0.47497 0.47711 0.47921 Eigenvalues --- 0.48197 0.48661 0.49832 0.50633 0.51588 Eigenvalues --- 0.52960 0.53913 0.54698 0.56222 0.59498 Eigenvalues --- 0.63508 0.65592 1.26610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-6.66488305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34978086D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90431 -0.00000 0.00000 0.00000 0.00000 1.90431 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 -0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11786 0.00000 0.00000 0.00001 0.00001 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00518 D11 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3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.230689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972970 6.685674 2 9 0 -2.018490 10.802724 2.800188 3 9 0 2.366579 9.395222 -0.054844 4 8 0 1.083379 8.432580 4.455567 5 7 0 1.115329 11.190453 5.099050 6 7 0 2.097019 10.918156 5.982092 7 7 0 2.730040 12.575658 4.579132 8 7 0 -0.484680 7.382119 6.489046 9 7 0 3.758506 4.215855 11.982160 10 6 0 3.039208 11.773547 5.629286 11 6 0 1.511137 12.175298 4.271203 12 6 0 -0.112706 10.433345 5.106644 13 6 0 -0.057030 9.194294 4.172751 14 6 0 -1.349035 8.335052 4.371637 15 6 0 -1.352167 7.108863 3.451825 16 6 0 -1.469122 7.889809 5.802130 17 6 0 -2.181892 7.279907 8.045555 18 6 0 -0.861539 7.036549 7.767930 19 6 0 2.977796 4.698281 11.269392 20 6 0 0.125556 6.445498 8.681325 21 6 0 -0.111892 6.374198 10.061049 22 6 0 0.817388 5.800589 10.912232 23 6 0 2.015279 5.290107 10.393831 24 6 0 2.267851 5.364697 9.018327 25 6 0 1.329317 5.937623 8.175088 26 6 0 0.056489 9.651384 2.723855 27 6 0 1.173934 9.306749 1.963453 28 6 0 1.281484 9.742305 0.651787 29 6 0 0.308411 10.522354 0.047123 30 6 0 -0.810994 10.873870 0.793772 31 6 0 -0.916155 10.437336 2.103754 32 1 0 3.982965 11.823873 6.155256 33 1 0 0.886124 12.564638 3.479448 34 1 0 0.931542 8.013624 5.323169 35 1 0 -2.212457 8.963224 4.133944 36 1 0 -2.731944 7.071864 8.951965 37 1 0 -1.024003 6.787134 10.479761 38 1 0 0.627651 5.752034 11.979100 39 1 0 3.196183 4.971123 8.618307 40 1 0 1.519931 5.990314 7.109035 41 1 0 1.954617 8.701584 2.407152 42 1 0 0.428277 10.844594 -0.981049 43 1 0 -1.604696 11.481724 0.373490 44 1 0 -0.937383 11.088952 4.820666 45 1 0 -0.265809 10.108329 6.137469 46 1 0 -0.463402 6.500617 3.634183 47 1 0 -2.239512 6.496780 3.633176 48 1 0 -1.354672 7.415211 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898397 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430683 3.905883 5.599206 2.832129 0.000000 6 N 5.895804 5.203388 6.231901 3.088014 1.348193 7 N 7.617018 5.371822 5.632141 4.460028 2.190068 8 N 2.554162 5.259352 7.416520 2.774404 4.358386 9 N 9.345094 12.691301 13.177737 9.032534 10.149315 10 C 7.181371 5.875934 6.198242 4.045361 2.079052 11 C 6.595160 4.062771 5.212993 3.771592 1.346074 12 C 4.082151 3.014663 5.819409 2.420244 1.442685 13 C 4.030376 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714200 3.809623 5.599397 2.948154 5.045916 16 C 1.736538 4.218830 7.161216 2.936511 4.250642 17 C 1.714008 6.320666 9.527834 4.987852 5.903044 18 C 2.541483 6.340432 8.785209 4.086975 5.318444 19 C 8.186117 11.573872 12.274900 7.997626 9.148234 20 C 3.980876 7.626934 9.489136 4.766860 6.027183 21 C 4.697982 8.715909 10.844386 6.089913 7.023092 22 C 6.071661 9.943280 11.644662 6.977582 7.932999 23 C 6.761597 10.213895 11.231660 6.782813 7.978639 24 C 6.292320 9.306455 9.928611 5.624381 7.115368 25 C 4.977391 7.985397 8.986806 4.485547 6.090979 26 C 5.255756 2.374225 3.622611 2.353468 3.021825 27 C 6.417351 3.623484 2.346008 2.642538 3.658380 28 C 7.585747 4.077983 1.340607 4.027824 4.680053 29 C 7.827120 3.615584 2.348804 4.939849 5.159403 30 C 6.910541 2.342822 3.606040 4.791377 4.727195 31 C 5.590317 1.354131 4.064713 3.680789 3.696744 32 H 7.958653 6.951020 6.861224 4.774663 3.120917 33 H 6.794821 3.464464 4.972742 4.250367 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190023 35 H 2.837851 2.280414 6.220944 3.353738 4.118997 36 H 2.449671 7.229985 10.607334 6.051928 6.827096 37 H 4.422244 8.722947 11.369964 6.590863 7.274477 38 H 6.770292 10.805737 12.693010 7.999785 8.783468 39 H 7.118044 9.749405 9.771615 5.811543 7.442794 40 H 4.918924 7.365180 7.976928 3.632649 5.589740 41 H 6.558010 4.511634 2.590806 2.242191 3.761009 42 H 8.860998 4.504017 2.591438 5.983624 6.128561 43 H 7.348243 2.553650 4.506439 5.760762 5.460247 44 H 4.157613 2.309340 6.128253 3.357542 2.073989 45 H 3.482599 3.832952 6.766294 2.730794 2.038835 46 H 4.209664 4.649943 5.476902 2.607621 5.160697 47 H 3.466776 4.391341 6.574081 3.932588 5.952672 48 H 4.608276 3.474731 4.879401 3.345544 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407463 6.399613 0.000000 9 N 9.147796 11.213780 7.629164 0.000000 10 C 1.320563 1.357126 5.695755 9.899247 0.000000 11 C 2.202454 1.319406 5.645944 11.307619 2.083457 12 C 2.425765 3.598468 3.370369 10.045704 3.464658 13 C 3.299294 4.400741 2.971883 10.016488 4.284943 14 C 4.597965 5.887669 2.477622 10.048622 5.715034 15 C 5.727988 6.915278 3.170475 10.356403 6.766446 16 C 4.681948 6.409825 1.303353 8.889252 5.953011 17 C 5.983629 8.011750 2.305145 7.757164 7.300072 18 C 5.197033 7.331412 1.377311 6.860091 6.498368 19 C 8.210855 10.337989 6.484091 1.162016 9.048423 20 C 5.583654 7.822415 2.460840 5.391210 6.796500 21 C 6.493438 8.751349 3.730158 4.830019 7.663089 22 C 7.220334 9.469316 4.874545 3.508034 8.277816 23 C 7.151577 9.348842 5.086615 2.591456 8.110753 24 C 6.331572 8.480450 4.247785 3.510868 7.290675 25 C 5.495844 7.678309 2.867035 4.833140 6.592636 26 C 4.047787 4.375077 4.429345 11.356325 4.673513 27 C 4.426983 4.466431 5.190010 11.531336 4.796111 28 C 5.519047 5.054724 6.539374 12.847359 5.656062 29 C 6.211251 5.533484 7.210301 13.932701 6.339028 30 C 5.947871 5.455635 6.688420 13.798171 6.246253 31 C 4.934766 4.898433 5.362025 12.575459 5.464406 32 H 2.099310 2.149225 6.308760 9.585673 1.081598 33 H 3.231160 2.146963 6.147787 12.257604 3.143788 34 H 3.198253 4.959873 1.940040 8.170492 4.321225 35 H 5.080255 6.138089 3.321387 10.944605 6.141168 36 H 6.850765 8.902060 3.348495 7.711342 8.151823 37 H 6.858218 9.078396 4.070710 5.633921 8.056123 38 H 8.050587 10.283064 5.833965 3.487421 9.077134 39 H 6.597347 8.623293 4.888293 3.493156 7.431815 40 H 5.087893 7.157620 2.517931 5.648651 6.159842 41 H 4.208760 4.508572 4.934878 10.726441 4.582078 42 H 7.160687 6.261813 8.283993 14.935708 7.167736 43 H 6.743643 6.137918 7.447229 14.707753 7.019572 44 H 3.253564 3.964672 4.090115 10.980793 4.115315 45 H 2.502582 4.182252 2.757487 9.223707 3.735551 46 H 5.619883 6.927995 2.987933 9.629816 6.637207 47 H 6.623554 7.908478 3.466879 10.530164 7.726164 48 H 6.082399 6.931895 4.177889 11.320031 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369752 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876960 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965323 2.520032 1.502987 2.479412 17 C 7.200628 4.781517 4.814408 3.912116 4.671194 18 C 6.653077 4.379660 4.269475 3.668592 4.344503 19 C 10.345604 8.967810 8.932335 8.917768 9.256016 20 C 7.362039 5.360787 5.283602 4.931353 5.474613 21 C 8.355196 6.404905 6.529013 6.143686 6.764603 22 C 9.231547 7.485476 7.596212 7.341408 7.878846 23 C 9.227490 7.676950 7.631446 7.540365 7.927106 24 C 8.336191 6.830776 6.599279 6.595195 6.865318 25 C 7.360840 5.630834 5.342898 5.233304 5.556201 26 C 3.298549 2.513518 1.523521 2.534446 2.996442 27 C 3.697025 3.578312 2.531584 3.620625 3.664307 28 C 4.367192 4.718798 3.806458 4.768362 4.659544 29 C 4.692721 5.077796 4.349494 5.121801 5.099160 30 C 4.379331 4.391189 3.847979 4.419979 4.640409 31 C 3.689186 3.108520 2.562030 3.122544 3.617477 32 H 3.127793 4.450581 5.212156 6.616902 7.616002 33 H 1.081251 2.861439 3.567832 4.866347 5.897133 34 H 4.331523 2.644312 1.922165 2.491939 3.088016 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121472 5.739900 5.873734 4.948483 5.670687 37 H 8.602642 6.557111 6.819665 6.309586 7.042946 38 H 10.072266 8.348260 8.559032 8.273618 8.858616 39 H 8.581191 7.288100 6.941293 7.071721 7.207632 40 H 6.804954 5.139611 4.623209 4.606747 4.782812 41 H 3.967121 3.815767 2.721549 3.861045 3.816140 42 H 5.525352 6.125503 5.433292 6.173159 6.064325 43 H 5.038018 5.072266 4.697019 5.094319 5.353674 44 H 2.734467 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726913 4.170090 46 H 6.042070 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716848 1.401822 22 C 5.975459 4.404758 3.772668 2.451532 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718624 1.401161 26 C 3.860882 6.241374 5.755244 10.300168 6.765643 27 C 4.871232 7.236134 6.556594 10.540038 7.376697 28 C 6.125651 8.527965 7.909056 11.876581 8.756631 29 C 6.573432 8.982761 8.551636 12.922258 9.550059 30 C 5.866975 8.208794 7.960306 12.737011 9.094014 31 C 4.524782 6.846638 6.606908 11.493847 7.764301 32 H 6.732519 7.888366 6.999172 8.828296 7.084317 33 H 5.726784 7.628265 7.211461 11.266671 8.067333 34 H 2.451106 4.200381 3.185384 7.108883 3.792867 35 H 2.118397 4.258543 4.329308 9.800157 5.699467 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826413 2.740235 2.728118 4.582709 2.161614 38 H 6.864510 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880665 4.631872 2.674020 3.406832 40 H 3.774987 4.030337 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280209 9.778171 6.913800 42 H 7.638218 10.049853 9.628575 13.940965 10.620976 43 H 6.510788 8.766357 8.659654 13.628463 9.868002 44 H 3.388293 5.143689 5.011396 9.887131 6.131573 45 H 2.546026 3.913073 3.528333 8.131803 4.476684 46 H 2.764294 4.797990 4.187315 8.566602 5.081688 47 H 2.690425 4.481707 4.391623 9.421607 5.574942 48 H 3.434131 5.704596 5.400959 10.235578 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037582 9.080589 9.038038 7.930081 6.717742 27 C 8.707714 9.617741 9.376169 8.155224 7.068208 28 C 10.090583 11.001329 10.736291 9.493964 8.430774 29 C 10.847238 11.857686 11.719392 10.532014 9.387535 30 C 10.325610 11.435604 11.459815 10.366946 9.134073 31 C 8.970757 10.104152 10.188849 9.147725 7.883569 32 H 7.856338 8.302388 8.032895 7.270471 6.765317 33 H 9.090383 10.050042 10.099627 9.188443 8.134050 34 H 5.120936 6.012336 5.856931 4.738853 3.549852 35 H 6.800441 8.070155 8.399507 7.541866 6.166787 36 H 2.929415 4.249299 5.271599 5.283632 4.287642 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262525 9.057894 8.684981 7.412190 6.426474 42 H 11.924938 12.924531 12.757695 11.549927 10.427131 43 H 11.052786 12.215026 12.322644 11.275985 10.010515 44 H 7.097320 8.255494 8.567670 7.788515 6.551814 45 H 5.418663 6.521372 6.821674 6.100887 4.908269 46 H 6.437713 7.422969 7.300824 6.143213 4.914328 47 H 6.771952 7.925526 8.078722 7.113211 5.803288 48 H 7.827886 8.929388 8.929052 7.816102 6.534943 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380416 2.724131 2.395103 1.384801 32 H 5.649021 5.638952 6.474496 7.246073 7.254658 33 H 3.121900 3.604846 4.014665 4.035533 3.598855 34 H 3.194434 3.608132 4.993256 5.875260 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295110 8.312033 9.598532 10.022267 9.203337 37 H 8.338194 9.149148 10.518431 11.160965 10.514998 38 H 10.059359 10.641786 12.027376 12.854179 12.386060 39 H 8.155188 8.195989 9.481334 10.612285 10.588827 40 H 5.897025 6.131515 7.471971 8.478076 8.316543 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320590 3.653298 4.737916 5.443993 5.226289 47 H 4.006246 4.726046 5.640880 5.962963 5.409418 48 H 2.663620 3.188238 3.928231 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506806 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951924 4.910509 0.000000 35 H 2.824018 7.117040 4.795805 3.492953 0.000000 36 H 7.843564 8.688680 8.556250 5.241774 5.201964 37 H 9.137456 8.315036 9.275372 5.649680 6.813016 38 H 11.038925 9.057733 10.895984 7.036232 8.940046 39 H 9.446175 7.324332 9.455460 5.024276 8.080828 40 H 7.124842 6.403643 7.536402 2.762120 5.623174 41 H 3.368415 5.283101 4.149057 3.165932 4.518271 42 H 3.389596 8.032536 4.802521 6.928984 6.056086 43 H 2.135099 8.047846 4.125998 6.554353 4.566534 44 H 2.794041 5.150831 2.702164 3.633597 2.572182 45 H 4.099031 4.582083 3.798088 2.546473 3.019075 46 H 4.247936 7.379908 6.214299 2.662280 3.061599 47 H 4.429265 8.570765 6.827307 3.900317 2.516912 48 H 3.068390 7.874453 5.718109 3.756724 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309176 0.000000 38 H 4.710878 2.459149 0.000000 39 H 6.298185 4.957104 4.301407 0.000000 40 H 4.758632 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.815005 10.103606 7.350937 5.444965 42 H 11.085362 12.244275 13.926211 11.589072 9.497642 43 H 9.711219 11.158544 13.134036 11.550471 9.235066 44 H 6.035319 7.109043 9.065054 8.302788 6.105009 45 H 4.819059 5.519121 7.341678 6.673143 4.592478 46 H 5.809597 6.874468 8.449167 6.369727 4.033438 47 H 5.372404 6.959705 8.856055 7.531663 5.145048 48 H 6.701143 8.108013 9.919667 8.081795 5.695753 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965286 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492374 6.400436 6.061856 4.762900 4.395574 47 H 4.894386 6.878346 5.989842 4.918710 4.817704 48 H 3.550517 5.137171 4.551643 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0209616678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000019 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3065 1684. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2249 199. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000083 -0.000001086 -0.000000717 2 9 -0.000000047 -0.000000206 -0.000000167 3 9 0.000000926 0.000001384 0.000000573 4 8 0.000000376 0.000000450 -0.000000093 5 7 -0.000000809 0.000000107 0.000000770 6 7 -0.000000809 0.000000521 0.000000635 7 7 -0.000000589 0.000000709 0.000001275 8 7 0.000000035 -0.000000318 -0.000000484 9 7 -0.000000292 -0.000000073 0.000000040 10 6 -0.000000878 0.000000797 0.000000997 11 6 -0.000000729 0.000000366 0.000000829 12 6 -0.000000288 -0.000000022 0.000000128 13 6 0.000000029 0.000000098 -0.000000005 14 6 0.000000287 -0.000000334 -0.000000448 15 6 0.000000754 -0.000000136 -0.000000529 16 6 0.000000113 -0.000000554 -0.000000426 17 6 -0.000000285 -0.000001043 -0.000000790 18 6 -0.000000094 -0.000000681 -0.000000371 19 6 -0.000000206 -0.000000200 -0.000000006 20 6 -0.000000110 -0.000000553 -0.000000391 21 6 -0.000000433 -0.000000859 -0.000000428 22 6 -0.000000446 -0.000000721 -0.000000343 23 6 -0.000000155 -0.000000348 -0.000000085 24 6 0.000000090 -0.000000037 -0.000000005 25 6 0.000000055 -0.000000071 -0.000000216 26 6 0.000000312 0.000000295 0.000000105 27 6 0.000000508 0.000000759 0.000000355 28 6 0.000000721 0.000001004 0.000000348 29 6 0.000000668 0.000000785 0.000000306 30 6 0.000000341 0.000000419 0.000000171 31 6 0.000000207 0.000000228 -0.000000002 32 1 -0.000001063 0.000000853 0.000001255 33 1 -0.000000716 0.000000501 0.000000656 34 1 0.000000094 0.000000091 0.000000255 35 1 0.000000179 -0.000000431 -0.000000461 36 1 -0.000000373 -0.000001323 -0.000000902 37 1 -0.000000605 -0.000001160 -0.000000554 38 1 -0.000000660 -0.000000936 -0.000000369 39 1 0.000000273 0.000000291 0.000000065 40 1 0.000000339 0.000000059 -0.000000130 41 1 0.000000602 0.000000884 0.000000391 42 1 0.000000767 0.000001013 0.000000369 43 1 0.000000304 0.000000274 0.000000030 44 1 -0.000000579 -0.000000222 0.000000140 45 1 -0.000000545 -0.000000283 0.000000110 46 1 0.000000939 0.000000082 -0.000000486 47 1 0.000000935 -0.000000404 -0.000000870 48 1 0.000000941 0.000000032 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001384 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000047 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 80 DE= 2.86D-11 DEPred=-2.23D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00227 0.00282 0.00302 0.00362 0.00770 Eigenvalues --- 0.00906 0.00996 0.01360 0.01540 0.01651 Eigenvalues --- 0.01806 0.01889 0.02045 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02186 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02235 0.02244 Eigenvalues --- 0.02255 0.02265 0.02272 0.02299 0.02405 Eigenvalues --- 0.02442 0.02494 0.02782 0.03151 0.04414 Eigenvalues --- 0.04713 0.04874 0.05184 0.05443 0.05569 Eigenvalues --- 0.05619 0.06060 0.06517 0.06921 0.07349 Eigenvalues --- 0.07804 0.08335 0.08887 0.09624 0.12704 Eigenvalues --- 0.14919 0.15536 0.15770 0.15929 0.15976 Eigenvalues --- 0.15983 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16026 0.16129 0.16130 0.16832 0.18829 Eigenvalues --- 0.19296 0.19770 0.21318 0.21690 0.21986 Eigenvalues --- 0.22270 0.22978 0.23016 0.23542 0.23759 Eigenvalues --- 0.23904 0.24473 0.24686 0.24910 0.24969 Eigenvalues --- 0.25085 0.25131 0.25335 0.25857 0.26734 Eigenvalues --- 0.28107 0.29343 0.30366 0.30588 0.31787 Eigenvalues --- 0.33318 0.33587 0.34168 0.34464 0.34522 Eigenvalues --- 0.34605 0.34718 0.34804 0.35280 0.35347 Eigenvalues --- 0.35424 0.35471 0.35480 0.35508 0.35529 Eigenvalues --- 0.35774 0.35990 0.36094 0.36203 0.36876 Eigenvalues --- 0.39090 0.39763 0.41095 0.42097 0.42554 Eigenvalues --- 0.43188 0.44449 0.45385 0.45583 0.46721 Eigenvalues --- 0.46984 0.47086 0.47527 0.47779 0.47978 Eigenvalues --- 0.48202 0.48783 0.49757 0.50860 0.51186 Eigenvalues --- 0.53001 0.53899 0.54709 0.56273 0.59483 Eigenvalues --- 0.63596 0.65738 1.26596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.09191245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27010472D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.228289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961781 7.972954 6.685672 2 9 0 -2.018489 10.802737 2.800190 3 9 0 2.366561 9.395200 -0.054855 4 8 0 1.083371 8.432579 4.455564 5 7 0 1.115345 11.190441 5.099053 6 7 0 2.097015 10.918145 5.982117 7 7 0 2.730086 12.575611 4.579137 8 7 0 -0.484684 7.382132 6.489050 9 7 0 3.758524 4.215893 11.982161 10 6 0 3.039223 11.773516 5.629312 11 6 0 1.511183 12.175265 4.271194 12 6 0 -0.112701 10.433351 5.106641 13 6 0 -0.057035 9.194297 4.172750 14 6 0 -1.349044 8.335063 4.371641 15 6 0 -1.352190 7.108877 3.451825 16 6 0 -1.469129 7.889816 5.802132 17 6 0 -2.181901 7.279888 8.045550 18 6 0 -0.861544 7.036548 7.767930 19 6 0 2.977811 4.698311 11.269392 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111919 6.374145 10.061041 22 6 0 0.817366 5.800545 10.912224 23 6 0 2.015289 5.290128 10.393831 24 6 0 2.267886 5.364774 9.018335 25 6 0 1.329346 5.937691 8.175096 26 6 0 0.056481 9.651384 2.723852 27 6 0 1.173922 9.306739 1.963446 28 6 0 1.281471 9.742292 0.651780 29 6 0 0.308401 10.522347 0.047118 30 6 0 -0.810999 10.873872 0.793770 31 6 0 -0.916159 10.437341 2.103753 32 1 0 3.982971 11.823836 6.155297 33 1 0 0.886190 12.564599 3.479420 34 1 0 0.931533 8.013626 5.323168 35 1 0 -2.212462 8.963243 4.133954 36 1 0 -2.731956 7.071836 8.951956 37 1 0 -1.024055 6.787028 10.479750 38 1 0 0.627609 5.751945 11.979086 39 1 0 3.196242 4.971250 8.618320 40 1 0 1.519982 5.990424 7.109049 41 1 0 1.954602 8.701570 2.407145 42 1 0 0.428266 10.844584 -0.981055 43 1 0 -1.604698 11.481731 0.373490 44 1 0 -0.937370 11.088967 4.820660 45 1 0 -0.265811 10.108336 6.137465 46 1 0 -0.463426 6.500626 3.634174 47 1 0 -2.239536 6.496797 3.633182 48 1 0 -1.354703 7.415227 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898411 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641970 4.240218 4.787180 0.000000 5 N 5.430703 3.905893 5.599214 2.832121 0.000000 6 N 5.895808 5.203398 6.231938 3.088022 1.348192 7 N 7.617039 5.371843 5.632143 4.460006 2.190068 8 N 2.554161 5.259352 7.416517 2.774401 4.358372 9 N 9.345095 12.691296 13.177729 9.032527 10.149281 10 C 7.181380 5.875951 6.198275 4.045356 2.079052 11 C 6.595189 4.062791 5.212977 3.771566 1.346074 12 C 4.082174 3.014662 5.819410 2.420244 1.442685 13 C 4.030385 2.884146 4.877173 1.400259 2.493412 14 C 2.843726 3.001171 5.875668 2.435816 3.841292 15 C 3.714185 3.809617 5.599392 2.948158 5.045915 16 C 1.736538 4.218834 7.161214 2.936510 4.250641 17 C 1.714008 6.320678 9.527833 4.987855 5.903058 18 C 2.541483 6.340437 8.785207 4.086975 5.318442 19 C 8.186118 11.573867 12.274891 7.997619 9.148203 20 C 3.980877 7.626936 9.489133 4.766857 6.027171 21 C 4.697981 8.715928 10.844399 6.089930 7.023120 22 C 6.071660 9.943294 11.644671 6.977594 7.933015 23 C 6.761599 10.213892 11.231653 6.782807 7.978613 24 C 6.292323 9.306437 9.928587 5.624355 7.115301 25 C 4.977394 7.985379 8.986783 4.485519 6.090913 26 C 5.255763 2.374225 3.622611 2.353468 3.021832 27 C 6.417354 3.623484 2.346008 2.642538 3.658387 28 C 7.585749 4.077983 1.340607 4.027824 4.680062 29 C 7.827125 3.615584 2.348804 4.939849 5.159414 30 C 6.910550 2.342822 3.606040 4.791377 4.727207 31 C 5.590327 1.354131 4.064713 3.680789 3.696754 32 H 7.958654 6.951037 6.861271 4.774663 3.120917 33 H 6.794860 3.464487 4.972694 4.250332 2.136359 34 H 4.125041 4.779873 5.735083 0.975352 3.190011 35 H 2.837854 2.280414 6.220945 3.353738 4.118996 36 H 2.449669 7.229998 10.607334 6.051932 6.827114 37 H 4.422242 8.722984 11.369992 6.590895 7.274543 38 H 6.770291 10.805760 12.693029 7.999806 8.783506 39 H 7.118047 9.749374 9.771574 5.811502 7.442695 40 H 4.918930 7.365147 7.976886 3.632593 5.589633 41 H 6.558009 4.511634 2.590806 2.242191 3.761011 42 H 8.861002 4.504017 2.591438 5.983624 6.128573 43 H 7.348254 2.553651 4.506439 5.760762 5.460260 44 H 4.157649 2.309339 6.128250 3.357542 2.073990 45 H 3.482620 3.832946 6.766297 2.730796 2.038833 46 H 4.209651 4.649936 5.476889 2.607624 5.160693 47 H 3.466752 4.391339 6.574077 3.932591 5.952671 48 H 4.608262 3.474722 4.879400 3.345554 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407442 6.399589 0.000000 9 N 9.147750 11.213712 7.629165 0.000000 10 C 1.320563 1.357126 5.695729 9.899179 0.000000 11 C 2.202454 1.319406 5.645927 11.307570 2.083457 12 C 2.425763 3.598469 3.370366 10.045693 3.464658 13 C 3.299302 4.400736 2.971880 10.016482 4.284946 14 C 4.597964 5.887666 2.477623 10.048624 5.715032 15 C 5.727994 6.915272 3.170484 10.356418 6.766448 16 C 4.681939 6.409820 1.303354 8.889253 5.953002 17 C 5.983627 8.011761 2.305145 7.757166 7.300071 18 C 5.197018 7.331400 1.377311 6.860092 6.498349 19 C 8.210811 10.337927 6.484091 1.162016 9.048358 20 C 5.583628 7.822388 2.460840 5.391210 6.796467 21 C 6.493454 8.751368 3.730163 4.830019 7.663101 22 C 7.220339 9.469319 4.874548 3.508034 8.277813 23 C 7.151537 9.348789 5.086616 2.591456 8.110696 24 C 6.331489 8.480346 4.247782 3.510869 7.290569 25 C 5.495762 7.678214 2.867031 4.833140 6.592537 26 C 4.047808 4.375082 4.429343 11.356318 4.673531 27 C 4.427013 4.466431 5.190007 11.531328 4.796134 28 C 5.519080 5.054732 6.539372 12.847351 5.656094 29 C 6.211280 5.533502 7.210299 13.932694 6.339062 30 C 5.947895 5.455658 6.688419 13.798164 6.246282 31 C 4.934784 4.898451 5.362024 12.575453 5.464428 32 H 2.099309 2.149225 6.308730 9.585589 1.081598 33 H 3.231160 2.146964 6.147774 12.257561 3.143788 34 H 3.198249 4.959847 1.940035 8.170487 4.321210 35 H 5.080250 6.138092 3.321386 10.944605 6.141167 36 H 6.850766 8.902077 3.348495 7.711348 8.151825 37 H 6.858273 9.078464 4.070719 5.633919 8.056180 38 H 8.050616 10.283097 5.833970 3.487420 9.077160 39 H 6.597229 8.623143 4.888288 3.493158 7.431665 40 H 5.087768 7.157478 2.517922 5.648651 6.159697 41 H 4.208790 4.508560 4.934874 10.726433 4.582097 42 H 7.160719 6.261833 8.283991 14.935700 7.167772 43 H 6.743664 6.137947 7.447229 14.707747 7.019602 44 H 3.253560 3.964679 4.090119 10.980786 4.115315 45 H 2.502573 4.182252 2.757482 9.223700 3.735545 46 H 5.619890 6.927980 2.987946 9.629837 6.637205 47 H 6.623555 7.908473 3.466886 10.530180 7.726163 48 H 6.082413 6.931895 4.177897 11.320048 6.979337 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369743 1.552581 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965329 2.520033 1.502987 2.479412 17 C 7.200649 4.781538 4.814416 3.912116 4.671186 18 C 6.653075 4.379669 4.269477 3.668593 4.344505 19 C 10.345559 8.967801 8.932329 8.917769 9.256030 20 C 7.362023 5.360789 5.283602 4.931354 5.474619 21 C 8.355224 6.404939 6.529031 6.143692 6.764602 22 C 9.231561 7.485500 7.596226 7.341413 7.878849 23 C 9.227454 7.676943 7.631442 7.540367 7.927118 24 C 8.336109 6.830740 6.599257 6.595192 6.865339 25 C 7.360763 5.630797 5.342874 5.233301 5.556222 26 C 3.298545 2.513519 1.523522 2.534445 2.996438 27 C 3.697010 3.578313 2.531584 3.620623 3.664302 28 C 4.367183 4.718799 3.806459 4.768362 4.659539 29 C 4.692722 5.077797 4.349494 5.121800 5.099154 30 C 4.379341 4.391188 3.847979 4.419978 4.640402 31 C 3.689196 3.108520 2.562030 3.122544 3.617471 32 H 3.127792 4.450580 5.212161 6.616900 7.616006 33 H 1.081251 2.861441 3.567816 4.866344 5.897118 34 H 4.331498 2.644310 1.922163 2.491938 3.088023 35 H 4.919497 2.741594 2.168123 1.093890 2.155003 36 H 8.121498 5.739923 5.873742 4.948481 5.670676 37 H 8.602714 6.557174 6.819701 6.309598 7.042938 38 H 10.072305 8.348301 8.559054 8.273625 8.858614 39 H 8.581069 7.288041 6.941256 7.071715 7.207660 40 H 6.804833 5.139542 4.623163 4.606739 4.782844 41 H 3.967097 3.815768 2.721548 3.861043 3.816137 42 H 5.525354 6.125503 5.433292 6.173158 6.064318 43 H 5.038036 5.072265 4.697020 5.094320 5.353668 44 H 2.734477 1.091648 2.187362 2.820475 4.229291 45 H 3.303463 1.091639 2.176962 2.726908 4.170088 46 H 6.042052 4.213964 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229200 0.000000 21 C 4.719914 3.027772 2.501815 3.716848 1.401822 22 C 5.975462 4.404756 3.772668 2.451532 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539411 4.941111 3.761870 2.452637 2.423042 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241379 5.755246 10.300162 6.765642 27 C 4.871231 7.236136 6.556593 10.540031 7.376695 28 C 6.125651 8.527967 7.909055 11.876574 8.756629 29 C 6.573433 8.982764 8.551637 12.922251 9.550058 30 C 5.866977 8.208801 7.960309 12.737005 9.094015 31 C 4.524784 6.846646 6.606911 11.493842 7.764302 32 H 6.732506 7.888357 6.999146 8.828217 7.084274 33 H 5.726789 7.628295 7.211465 11.266633 8.067323 34 H 2.451104 4.200382 3.185383 7.108878 3.792865 35 H 2.118398 4.258545 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213957 6.603451 2.937840 37 H 4.826421 2.740227 2.728120 4.582708 2.161615 38 H 6.864515 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880672 4.631872 2.674021 3.406832 40 H 3.774984 4.030346 2.683312 4.593830 2.150249 41 H 4.889459 7.136067 6.280206 9.778162 6.913796 42 H 7.638219 10.049857 9.628576 13.940957 10.620975 43 H 6.510791 8.766365 8.659658 13.628458 9.868003 44 H 3.388307 5.143720 5.011412 9.887126 6.131582 45 H 2.546027 3.913094 3.528342 8.131797 4.476688 46 H 2.764295 4.797984 4.187320 8.566622 5.081699 47 H 2.690422 4.481690 4.391620 9.421622 5.574946 48 H 3.434131 5.704588 5.400961 10.235594 6.523068 21 22 23 24 25 21 C 0.000000 22 C 1.384593 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037599 9.080602 9.038033 7.930059 6.717719 27 C 8.707729 9.617752 9.376164 8.155200 7.068184 28 C 10.090597 11.001340 10.736285 9.493941 8.430751 29 C 10.847253 11.857697 11.719387 10.531992 9.387514 30 C 10.325627 11.435617 11.459811 10.366926 9.134053 31 C 8.970775 10.104165 10.188846 9.147705 7.883549 32 H 7.856341 8.302376 8.032825 7.270350 6.765206 33 H 9.090416 10.050061 10.099597 9.188369 8.133982 34 H 5.120951 6.012347 5.856927 4.738831 3.549825 35 H 6.800447 8.070159 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271605 5.283643 4.287653 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262538 9.057904 8.684974 7.412164 6.426447 42 H 11.924953 12.924543 12.757690 11.549905 10.427110 43 H 11.052804 12.215040 12.322641 11.275966 10.010497 44 H 7.097359 8.255523 8.567669 7.788486 6.551785 45 H 5.418701 6.521400 6.821671 6.100853 4.908232 46 H 6.437716 7.422975 7.300842 6.143241 4.914357 47 H 6.771940 7.925520 8.078734 7.113240 5.803317 48 H 7.827888 8.929393 8.929066 7.816123 6.534962 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380416 2.724132 2.395103 1.384801 32 H 5.649043 5.638985 6.474538 7.246116 7.254692 33 H 3.121877 3.604804 4.014625 4.035509 3.598850 34 H 3.194433 3.608133 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295116 8.312035 9.598534 10.022271 9.203344 37 H 8.338227 9.149179 10.518461 11.160997 10.515032 38 H 10.059382 10.641807 12.027397 12.854201 12.386082 39 H 8.155152 8.195950 9.481295 10.612248 10.588792 40 H 5.896983 6.131471 7.471930 8.478037 8.316507 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910840 4.965854 4.034610 45 H 3.459108 4.487518 5.711463 6.131350 5.425712 46 H 3.320581 3.653287 4.737904 5.443980 5.226278 47 H 4.006244 4.726043 5.640876 5.962960 5.409415 48 H 2.663618 3.188238 3.928230 4.239070 3.853190 31 32 33 34 35 31 C 0.000000 32 H 6.506832 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433169 4.951910 4.910480 0.000000 35 H 2.824019 7.117038 4.795813 3.492951 0.000000 36 H 7.843572 8.688673 8.556287 5.241776 5.201964 37 H 9.137491 8.315085 9.275450 5.649708 6.813028 38 H 11.038947 9.057750 10.896028 7.036250 8.940052 39 H 9.446141 7.324162 9.455346 5.024240 8.080819 40 H 7.124805 6.403488 7.536290 2.762063 5.623165 41 H 3.368414 5.283131 4.149008 3.165932 4.518270 42 H 3.389596 8.032583 4.802497 6.928984 6.056088 43 H 2.135099 8.047881 4.126006 6.554352 4.566536 44 H 2.794039 5.150830 2.702181 3.633598 2.572184 45 H 4.099028 4.582075 3.798096 2.546473 3.019064 46 H 4.247926 7.379910 6.214271 2.662288 3.061599 47 H 4.429263 8.570764 6.827299 3.900320 2.516915 48 H 3.068382 7.874468 5.718091 3.756734 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309154 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298198 4.957104 4.301408 0.000000 40 H 4.758648 4.297479 4.956860 2.475169 0.000000 41 H 8.213063 8.815033 10.103626 7.350895 5.444916 42 H 11.085365 12.244306 13.926233 11.589035 9.497605 43 H 9.711229 11.158578 13.134059 11.550438 9.235033 44 H 6.035353 7.109113 9.065099 8.302736 6.104952 45 H 4.819083 5.519190 7.341722 6.673088 4.592410 46 H 5.809588 6.874463 8.449168 6.369763 4.033481 47 H 5.372383 6.959677 8.856039 7.531704 5.145098 48 H 6.701131 8.108009 9.919669 8.081822 5.695781 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965281 4.514080 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492364 6.400423 6.061845 4.762903 4.395576 47 H 4.894382 6.878343 5.989840 4.918716 4.817700 48 H 3.550520 5.137165 4.551634 4.417715 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212551289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000020 -0.000012 0.000017 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2413 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3111 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000380 -0.000001098 -0.000000798 2 9 0.000000009 -0.000000240 -0.000000235 3 9 0.000001089 0.000001341 0.000000465 4 8 0.000000521 0.000000300 -0.000000254 5 7 -0.000000767 0.000000760 0.000000188 6 7 -0.000000514 0.000000257 0.000001013 7 7 -0.000001099 0.000000867 0.000001014 8 7 -0.000000185 -0.000000307 -0.000000458 9 7 -0.000000263 -0.000000077 0.000000033 10 6 -0.000000783 0.000000536 0.000001110 11 6 -0.000000913 0.000000215 0.000000916 12 6 -0.000000306 -0.000000477 0.000000020 13 6 -0.000000224 0.000000728 0.000000043 14 6 0.000000331 -0.000000363 -0.000000528 15 6 0.000000815 -0.000000211 -0.000000469 16 6 0.000000418 -0.000000557 -0.000000397 17 6 -0.000000107 -0.000000873 -0.000000892 18 6 -0.000000056 -0.000000873 -0.000000238 19 6 -0.000000165 -0.000000279 0.000000085 20 6 -0.000000145 -0.000000528 -0.000000334 21 6 -0.000000432 -0.000000776 -0.000000694 22 6 -0.000000208 -0.000000793 -0.000000363 23 6 -0.000000365 -0.000000218 -0.000000080 24 6 -0.000000071 0.000000013 -0.000000150 25 6 0.000000123 -0.000000206 -0.000000107 26 6 0.000000471 0.000000212 0.000000154 27 6 0.000000573 0.000000727 0.000000349 28 6 0.000000397 0.000001110 0.000000556 29 6 0.000000788 0.000000758 0.000000201 30 6 0.000000366 0.000000392 0.000000171 31 6 0.000000039 0.000000384 0.000000027 32 1 -0.000000935 0.000000874 0.000001324 33 1 -0.000000572 0.000000452 0.000000843 34 1 0.000000124 -0.000000010 0.000000446 35 1 0.000000113 -0.000000483 -0.000000442 36 1 -0.000000292 -0.000001373 -0.000000826 37 1 -0.000000620 -0.000001078 -0.000000545 38 1 -0.000000627 -0.000000909 -0.000000358 39 1 0.000000250 0.000000251 0.000000113 40 1 0.000000275 0.000000064 -0.000000136 41 1 0.000000622 0.000000905 0.000000359 42 1 0.000000758 0.000000997 0.000000410 43 1 0.000000293 0.000000260 0.000000066 44 1 -0.000000518 -0.000000238 0.000000056 45 1 -0.000000606 -0.000000174 0.000000224 46 1 0.000000916 0.000000090 -0.000000521 47 1 0.000000897 -0.000000399 -0.000000861 48 1 0.000000966 0.000000047 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001373 RMS 0.000000576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000085 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 81 DE= 2.05D-11 DEPred=-2.23D-11 R=-9.18D-01 Trust test=-9.18D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00235 0.00266 0.00319 0.00366 0.00772 Eigenvalues --- 0.00915 0.00990 0.01399 0.01525 0.01654 Eigenvalues --- 0.01807 0.01889 0.02045 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02195 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02255 0.02264 0.02272 0.02301 0.02404 Eigenvalues --- 0.02458 0.02497 0.02780 0.03164 0.04519 Eigenvalues --- 0.04730 0.04927 0.05176 0.05432 0.05567 Eigenvalues --- 0.05620 0.06034 0.06504 0.06901 0.07193 Eigenvalues --- 0.07752 0.08334 0.08891 0.09641 0.12693 Eigenvalues --- 0.14897 0.15506 0.15831 0.15930 0.15968 Eigenvalues --- 0.15985 0.16002 0.16006 0.16007 0.16012 Eigenvalues --- 0.16026 0.16131 0.16134 0.16849 0.18778 Eigenvalues --- 0.19313 0.19707 0.21342 0.21942 0.22036 Eigenvalues --- 0.22278 0.22960 0.23004 0.23566 0.23741 Eigenvalues --- 0.23920 0.24571 0.24667 0.24908 0.24973 Eigenvalues --- 0.25075 0.25175 0.25328 0.25859 0.26815 Eigenvalues --- 0.28179 0.29347 0.30354 0.30595 0.31740 Eigenvalues --- 0.33277 0.33673 0.34230 0.34456 0.34524 Eigenvalues --- 0.34630 0.34719 0.34806 0.35240 0.35346 Eigenvalues --- 0.35424 0.35473 0.35479 0.35507 0.35528 Eigenvalues --- 0.35774 0.35990 0.36087 0.36164 0.36895 Eigenvalues --- 0.39098 0.39769 0.41186 0.42166 0.42552 Eigenvalues --- 0.43265 0.44546 0.45556 0.45813 0.46718 Eigenvalues --- 0.46997 0.47107 0.47490 0.47730 0.47921 Eigenvalues --- 0.48199 0.48652 0.49818 0.50643 0.51560 Eigenvalues --- 0.52998 0.53914 0.54726 0.56220 0.59498 Eigenvalues --- 0.63536 0.65622 1.26618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.89104987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35092582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91967 0.00000 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-0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.838546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961770 7.972971 6.685674 2 9 0 -2.018490 10.802723 2.800188 3 9 0 2.366580 9.395223 -0.054844 4 8 0 1.083380 8.432580 4.455567 5 7 0 1.115329 11.190454 5.099050 6 7 0 2.097019 10.918157 5.982091 7 7 0 2.730038 12.575660 4.579132 8 7 0 -0.484680 7.382118 6.489046 9 7 0 3.758504 4.215853 11.982160 10 6 0 3.039207 11.773549 5.629286 11 6 0 1.511135 12.175300 4.271204 12 6 0 -0.112706 10.433345 5.106644 13 6 0 -0.057030 9.194294 4.172751 14 6 0 -1.349035 8.335051 4.371637 15 6 0 -1.352166 7.108863 3.451825 16 6 0 -1.469122 7.889809 5.802129 17 6 0 -2.181891 7.279908 8.045556 18 6 0 -0.861539 7.036549 7.767930 19 6 0 2.977795 4.698279 11.269392 20 6 0 0.125556 6.445497 8.681325 21 6 0 -0.111891 6.374200 10.061049 22 6 0 0.817389 5.800591 10.912233 23 6 0 2.015278 5.290106 10.393831 24 6 0 2.267849 5.364693 9.018326 25 6 0 1.329315 5.937619 8.175088 26 6 0 0.056489 9.651384 2.723855 27 6 0 1.173934 9.306750 1.963453 28 6 0 1.281484 9.742305 0.651787 29 6 0 0.308411 10.522354 0.047123 30 6 0 -0.810994 10.873870 0.793772 31 6 0 -0.916155 10.437336 2.103754 32 1 0 3.982964 11.823876 6.155255 33 1 0 0.886121 12.564639 3.479449 34 1 0 0.931542 8.013624 5.323169 35 1 0 -2.212456 8.963223 4.133944 36 1 0 -2.731943 7.071865 8.951965 37 1 0 -1.024001 6.787139 10.479762 38 1 0 0.627653 5.752038 11.979100 39 1 0 3.196180 4.971116 8.618306 40 1 0 1.519929 5.990308 7.109035 41 1 0 1.954618 8.701585 2.407152 42 1 0 0.428277 10.844594 -0.981049 43 1 0 -1.604696 11.481724 0.373490 44 1 0 -0.937384 11.088951 4.820666 45 1 0 -0.265808 10.108329 6.137469 46 1 0 -0.463401 6.500616 3.634183 47 1 0 -2.239511 6.496780 3.633176 48 1 0 -1.354670 7.415210 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898396 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430682 3.905883 5.599206 2.832129 0.000000 6 N 5.895803 5.203388 6.231901 3.088014 1.348193 7 N 7.617017 5.371821 5.632142 4.460029 2.190068 8 N 2.554162 5.259352 7.416520 2.774404 4.358387 9 N 9.345094 12.691301 13.177739 9.032535 10.149317 10 C 7.181370 5.875934 6.198242 4.045362 2.079052 11 C 6.595159 4.062771 5.212994 3.771593 1.346074 12 C 4.082150 3.014663 5.819409 2.420244 1.442685 13 C 4.030376 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714201 3.809623 5.599397 2.948153 5.045916 16 C 1.736538 4.218830 7.161216 2.936511 4.250642 17 C 1.714008 6.320665 9.527834 4.987852 5.903044 18 C 2.541483 6.340431 8.785209 4.086975 5.318444 19 C 8.186116 11.573872 12.274901 7.997626 9.148236 20 C 3.980876 7.626934 9.489137 4.766860 6.027184 21 C 4.697982 8.715907 10.844386 6.089913 7.023091 22 C 6.071661 9.943279 11.644662 6.977582 7.932999 23 C 6.761597 10.213895 11.231661 6.782814 7.978641 24 C 6.292320 9.306456 9.928612 5.624382 7.115372 25 C 4.977391 7.985398 8.986808 4.485549 6.090982 26 C 5.255756 2.374225 3.622611 2.353468 3.021825 27 C 6.417351 3.623484 2.346008 2.642538 3.658380 28 C 7.585746 4.077983 1.340607 4.027824 4.680052 29 C 7.827119 3.615584 2.348804 4.939849 5.159403 30 C 6.910540 2.342822 3.606040 4.791377 4.727194 31 C 5.590316 1.354131 4.064713 3.680789 3.696743 32 H 7.958652 6.951020 6.861224 4.774664 3.120917 33 H 6.794819 3.464464 4.972744 4.250368 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190024 35 H 2.837851 2.280414 6.220944 3.353738 4.118997 36 H 2.449671 7.229985 10.607334 6.051928 6.827095 37 H 4.422244 8.722945 11.369963 6.590861 7.274473 38 H 6.770292 10.805736 12.693009 7.999784 8.783466 39 H 7.118044 9.749407 9.771617 5.811546 7.442800 40 H 4.918923 7.365182 7.976931 3.632652 5.589745 41 H 6.558010 4.511634 2.590805 2.242191 3.761009 42 H 8.860997 4.504017 2.591438 5.983624 6.128561 43 H 7.348242 2.553650 4.506439 5.760762 5.460246 44 H 4.157611 2.309340 6.128254 3.357542 2.073988 45 H 3.482598 3.832952 6.766294 2.730794 2.038835 46 H 4.209664 4.649944 5.476902 2.607621 5.160697 47 H 3.466777 4.391340 6.574080 3.932588 5.952672 48 H 4.608277 3.474732 4.879400 3.345544 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407464 6.399614 0.000000 9 N 9.147799 11.213784 7.629164 0.000000 10 C 1.320563 1.357126 5.695756 9.899251 0.000000 11 C 2.202454 1.319406 5.645945 11.307622 2.083457 12 C 2.425765 3.598468 3.370369 10.045705 3.464658 13 C 3.299294 4.400742 2.971883 10.016488 4.284943 14 C 4.597965 5.887669 2.477622 10.048622 5.715034 15 C 5.727988 6.915279 3.170475 10.356402 6.766446 16 C 4.681948 6.409826 1.303353 8.889252 5.953011 17 C 5.983629 8.011750 2.305145 7.757164 7.300072 18 C 5.197034 7.331413 1.377311 6.860091 6.498368 19 C 8.210858 10.337993 6.484090 1.162016 9.048426 20 C 5.583655 7.822417 2.460840 5.391209 6.796502 21 C 6.493437 8.751348 3.730158 4.830019 7.663088 22 C 7.220334 9.469316 4.874545 3.508034 8.277816 23 C 7.151579 9.348845 5.086615 2.591456 8.110756 24 C 6.331577 8.480455 4.247785 3.510868 7.290681 25 C 5.495849 7.678314 2.867035 4.833140 6.592641 26 C 4.047787 4.375077 4.429345 11.356325 4.673512 27 C 4.426983 4.466432 5.190010 11.531337 4.796111 28 C 5.519046 5.054725 6.539374 12.847360 5.656062 29 C 6.211250 5.533484 7.210301 13.932702 6.339028 30 C 5.947870 5.455634 6.688420 13.798171 6.246252 31 C 4.934765 4.898433 5.362025 12.575460 5.464406 32 H 2.099310 2.149225 6.308761 9.585677 1.081598 33 H 3.231160 2.146963 6.147788 12.257606 3.143788 34 H 3.198254 4.959874 1.940040 8.170492 4.321226 35 H 5.080255 6.138089 3.321387 10.944606 6.141169 36 H 6.850765 8.902060 3.348495 7.711342 8.151822 37 H 6.858215 9.078393 4.070710 5.633921 8.056119 38 H 8.050586 10.283063 5.833964 3.487421 9.077133 39 H 6.597354 8.623301 4.888294 3.493156 7.431823 40 H 5.087900 7.157628 2.517931 5.648651 6.159850 41 H 4.208760 4.508573 4.934878 10.726443 4.582079 42 H 7.160687 6.261813 8.283993 14.935709 7.167736 43 H 6.743642 6.137918 7.447229 14.707753 7.019572 44 H 3.253564 3.964672 4.090115 10.980794 4.115315 45 H 2.502582 4.182252 2.757487 9.223707 3.735551 46 H 5.619883 6.927996 2.987932 9.629815 6.637207 47 H 6.623554 7.908478 3.466879 10.530163 7.726164 48 H 6.082398 6.931895 4.177889 11.320030 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369752 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876960 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965323 2.520031 1.502987 2.479412 17 C 7.200628 4.781516 4.814408 3.912116 4.671195 18 C 6.653078 4.379660 4.269474 3.668592 4.344503 19 C 10.345606 8.967811 8.932335 8.917768 9.256015 20 C 7.362040 5.360787 5.283602 4.931353 5.474612 21 C 8.355195 6.404904 6.529012 6.143686 6.764603 22 C 9.231547 7.485475 7.596212 7.341407 7.878846 23 C 9.227493 7.676951 7.631447 7.540365 7.927105 24 C 8.336196 6.830779 6.599281 6.595195 6.865316 25 C 7.360844 5.630837 5.342900 5.233304 5.556200 26 C 3.298550 2.513518 1.523521 2.534446 2.996442 27 C 3.697026 3.578312 2.531584 3.620625 3.664307 28 C 4.367193 4.718798 3.806458 4.768362 4.659544 29 C 4.692721 5.077796 4.349494 5.121801 5.099160 30 C 4.379331 4.391189 3.847979 4.419978 4.640409 31 C 3.689186 3.108520 2.562030 3.122544 3.617477 32 H 3.127793 4.450581 5.212156 6.616902 7.616002 33 H 1.081251 2.861439 3.567832 4.866347 5.897134 34 H 4.331524 2.644313 1.922165 2.491939 3.088016 35 H 4.919493 2.741598 2.168124 1.093890 2.155003 36 H 8.121471 5.739900 5.873734 4.948483 5.670687 37 H 8.602638 6.557108 6.819663 6.309585 7.042946 38 H 10.072264 8.348259 8.559031 8.273618 8.858616 39 H 8.581197 7.288104 6.941295 7.071721 7.207631 40 H 6.804960 5.139615 4.623212 4.606747 4.782810 41 H 3.967122 3.815767 2.721549 3.861045 3.816140 42 H 5.525352 6.125503 5.433292 6.173158 6.064325 43 H 5.038018 5.072266 4.697019 5.094319 5.353675 44 H 2.734467 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726913 4.170090 46 H 6.042071 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861906 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027775 2.501814 3.716848 1.401822 22 C 5.975459 4.404758 3.772668 2.451532 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718624 1.401161 26 C 3.860882 6.241373 5.755244 10.300169 6.765643 27 C 4.871232 7.236134 6.556594 10.540039 7.376698 28 C 6.125651 8.527965 7.909056 11.876582 8.756631 29 C 6.573432 8.982760 8.551636 12.922259 9.550059 30 C 5.866975 8.208794 7.960306 12.737011 9.094015 31 C 4.524782 6.846638 6.606908 11.493848 7.764301 32 H 6.732520 7.888366 6.999173 8.828300 7.084319 33 H 5.726784 7.628264 7.211461 11.266673 8.067333 34 H 2.451106 4.200381 3.185385 7.108884 3.792868 35 H 2.118397 4.258543 4.329308 9.800157 5.699467 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826413 2.740236 2.728118 4.582709 2.161614 38 H 6.864510 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880665 4.631872 2.674020 3.406832 40 H 3.774987 4.030337 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280209 9.778172 6.913801 42 H 7.638218 10.049853 9.628575 13.940965 10.620977 43 H 6.510788 8.766356 8.659654 13.628463 9.868002 44 H 3.388293 5.143688 5.011395 9.887132 6.131573 45 H 2.546026 3.913072 3.528332 8.131804 4.476684 46 H 2.764294 4.797990 4.187314 8.566601 5.081687 47 H 2.690425 4.481708 4.391623 9.421607 5.574942 48 H 3.434131 5.704596 5.400959 10.235577 6.523060 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037581 9.080589 9.038038 7.930082 6.717743 27 C 8.707713 9.617741 9.376170 8.155226 7.068210 28 C 10.090582 11.001329 10.736292 9.493966 8.430776 29 C 10.847237 11.857685 11.719393 10.532015 9.387536 30 C 10.325609 11.435604 11.459815 10.366948 9.134075 31 C 8.970756 10.104151 10.188849 9.147727 7.883570 32 H 7.856337 8.302389 8.032899 7.270477 6.765323 33 H 9.090381 10.050042 10.099629 9.188447 8.134054 34 H 5.120935 6.012335 5.856932 4.738854 3.549854 35 H 6.800441 8.070155 8.399507 7.541867 6.166788 36 H 2.929416 4.249299 5.271599 5.283632 4.287642 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262525 9.057894 8.684982 7.412192 6.426476 42 H 11.924937 12.924531 12.757695 11.549928 10.427133 43 H 11.052785 12.215025 12.322645 11.275986 10.010516 44 H 7.097318 8.255492 8.567671 7.788517 6.551815 45 H 5.418661 6.521371 6.821675 6.100889 4.908271 46 H 6.437713 7.422968 7.300823 6.143211 4.914327 47 H 6.771953 7.925527 8.078722 7.113210 5.803287 48 H 7.827886 8.929387 8.929051 7.816101 6.534941 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380416 2.724131 2.395103 1.384801 32 H 5.649020 5.638952 6.474495 7.246073 7.254657 33 H 3.121901 3.604847 4.014667 4.035534 3.598856 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295110 8.312033 9.598532 10.022267 9.203337 37 H 8.338192 9.149146 10.518429 11.160963 10.514996 38 H 10.059358 10.641785 12.027375 12.854179 12.386058 39 H 8.155191 8.195992 9.481337 10.612287 10.588829 40 H 5.897028 6.131518 7.471974 8.478078 8.316545 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729652 3.974617 4.910844 4.965859 4.034615 45 H 3.459109 4.487516 5.711462 6.131351 5.425715 46 H 3.320591 3.653299 4.737917 5.443994 5.226290 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239075 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506806 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951925 4.910510 0.000000 35 H 2.824018 7.117041 4.795805 3.492953 0.000000 36 H 7.843563 8.688681 8.556249 5.241774 5.201964 37 H 9.137454 8.315033 9.275368 5.649678 6.813015 38 H 11.038923 9.057731 10.895982 7.036231 8.940046 39 H 9.446177 7.324341 9.455466 5.024278 8.080828 40 H 7.124844 6.403651 7.536407 2.762123 5.623174 41 H 3.368415 5.283102 4.149059 3.165932 4.518271 42 H 3.389596 8.032535 4.802522 6.928984 6.056086 43 H 2.135099 8.047846 4.125998 6.554353 4.566533 44 H 2.794041 5.150831 2.702164 3.633597 2.572182 45 H 4.099031 4.582083 3.798088 2.546473 3.019076 46 H 4.247936 7.379909 6.214300 2.662279 3.061599 47 H 4.429265 8.570766 6.827307 3.900316 2.516912 48 H 3.068390 7.874453 5.718109 3.756723 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309177 0.000000 38 H 4.710879 2.459149 0.000000 39 H 6.298184 4.957105 4.301407 0.000000 40 H 4.758631 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.815004 10.103606 7.350940 5.444968 42 H 11.085361 12.244273 13.926210 11.589075 9.497644 43 H 9.711219 11.158542 13.134035 11.550473 9.235068 44 H 6.035317 7.109040 9.065052 8.302791 6.105012 45 H 4.819058 5.519118 7.341675 6.673146 4.592482 46 H 5.809597 6.874468 8.449166 6.369724 4.033436 47 H 5.372405 6.959706 8.856056 7.531661 5.145045 48 H 6.701143 8.108013 9.919667 8.081794 5.695751 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965286 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492375 6.400437 6.061857 4.762900 4.395574 47 H 4.894386 6.878346 5.989842 4.918710 4.817704 48 H 3.550516 5.137171 4.551644 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0209144548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000021 0.000013 -0.000018 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2438 2228. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1100 308. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000095 -0.000001092 -0.000000706 2 9 -0.000000047 -0.000000206 -0.000000173 3 9 0.000000926 0.000001383 0.000000570 4 8 0.000000420 0.000000469 -0.000000180 5 7 -0.000000853 0.000000099 0.000000796 6 7 -0.000000810 0.000000541 0.000000618 7 7 -0.000000547 0.000000703 0.000001298 8 7 0.000000005 -0.000000302 -0.000000507 9 7 -0.000000301 -0.000000067 0.000000031 10 6 -0.000000862 0.000000810 0.000000990 11 6 -0.000000751 0.000000326 0.000000834 12 6 -0.000000249 -0.000000032 0.000000102 13 6 0.000000003 0.000000135 0.000000000 14 6 0.000000295 -0.000000349 -0.000000472 15 6 0.000000743 -0.000000145 -0.000000513 16 6 0.000000131 -0.000000563 -0.000000409 17 6 -0.000000283 -0.000001030 -0.000000815 18 6 -0.000000089 -0.000000699 -0.000000334 19 6 -0.000000198 -0.000000205 0.000000002 20 6 -0.000000105 -0.000000550 -0.000000395 21 6 -0.000000435 -0.000000866 -0.000000444 22 6 -0.000000426 -0.000000730 -0.000000355 23 6 -0.000000161 -0.000000346 -0.000000073 24 6 0.000000078 -0.000000033 0.000000004 25 6 0.000000053 -0.000000062 -0.000000214 26 6 0.000000329 0.000000276 0.000000107 27 6 0.000000505 0.000000756 0.000000370 28 6 0.000000713 0.000001013 0.000000345 29 6 0.000000685 0.000000774 0.000000301 30 6 0.000000331 0.000000421 0.000000186 31 6 0.000000193 0.000000249 -0.000000010 32 1 -0.000001065 0.000000855 0.000001253 33 1 -0.000000725 0.000000511 0.000000647 34 1 0.000000075 0.000000062 0.000000328 35 1 0.000000179 -0.000000423 -0.000000456 36 1 -0.000000371 -0.000001322 -0.000000902 37 1 -0.000000605 -0.000001162 -0.000000553 38 1 -0.000000657 -0.000000938 -0.000000371 39 1 0.000000274 0.000000294 0.000000069 40 1 0.000000341 0.000000059 -0.000000129 41 1 0.000000602 0.000000882 0.000000395 42 1 0.000000769 0.000001012 0.000000369 43 1 0.000000302 0.000000274 0.000000031 44 1 -0.000000587 -0.000000222 0.000000138 45 1 -0.000000547 -0.000000280 0.000000114 46 1 0.000000943 0.000000088 -0.000000490 47 1 0.000000935 -0.000000406 -0.000000872 48 1 0.000000942 0.000000036 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000564 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 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 82 DE= -9.09D-13 DEPred=-2.84D-11 R= 3.20D-02 Trust test= 3.20D-02 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00226 0.00283 0.00302 0.00362 0.00770 Eigenvalues --- 0.00903 0.00997 0.01361 0.01541 0.01652 Eigenvalues --- 0.01806 0.01889 0.02044 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02186 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02235 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02301 0.02405 Eigenvalues --- 0.02442 0.02494 0.02783 0.03149 0.04406 Eigenvalues --- 0.04712 0.04871 0.05183 0.05445 0.05569 Eigenvalues --- 0.05618 0.06066 0.06519 0.06921 0.07355 Eigenvalues --- 0.07817 0.08334 0.08886 0.09622 0.12700 Eigenvalues --- 0.14920 0.15534 0.15760 0.15930 0.15979 Eigenvalues --- 0.15983 0.16002 0.16006 0.16007 0.16012 Eigenvalues --- 0.16027 0.16131 0.16132 0.16834 0.18839 Eigenvalues --- 0.19301 0.19768 0.21326 0.21670 0.21986 Eigenvalues --- 0.22271 0.22978 0.23015 0.23554 0.23765 Eigenvalues --- 0.23905 0.24463 0.24688 0.24909 0.24969 Eigenvalues --- 0.25086 0.25130 0.25340 0.25858 0.26730 Eigenvalues --- 0.28107 0.29346 0.30369 0.30590 0.31835 Eigenvalues --- 0.33318 0.33590 0.34181 0.34464 0.34523 Eigenvalues --- 0.34604 0.34718 0.34805 0.35283 0.35347 Eigenvalues --- 0.35424 0.35470 0.35480 0.35509 0.35530 Eigenvalues --- 0.35773 0.35991 0.36113 0.36217 0.36900 Eigenvalues --- 0.39068 0.39760 0.41092 0.42087 0.42559 Eigenvalues --- 0.43190 0.44443 0.45378 0.45582 0.46705 Eigenvalues --- 0.46986 0.47085 0.47527 0.47791 0.47991 Eigenvalues --- 0.48204 0.48795 0.49745 0.50875 0.51159 Eigenvalues --- 0.53023 0.53900 0.54740 0.56283 0.59484 Eigenvalues --- 0.63633 0.65809 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.17746886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26113658D-03 Quartic linear search produced a step of -0.50047. Iteration 1 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 -0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 -0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 -0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 -0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 -0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 0.00000 2.06415 R27 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 -0.00000 0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 -0.00000 0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 -0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 -0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 -0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 -0.00000 0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 -0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 0.00000 2.15026 A12 1.92850 0.00000 -0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 0.00000 1.90339 A17 1.85522 -0.00000 -0.00000 0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 0.00000 1.92709 A19 1.91285 0.00000 -0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 -0.00000 0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 -0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 0.00000 1.92806 A29 1.88479 0.00000 -0.00000 0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 -0.00000 0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 -0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 -0.00000 0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 -0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 -0.00000 0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 -0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A44 2.24718 0.00000 0.00000 -0.00000 0.00000 2.24718 A45 1.98997 -0.00000 -0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 -0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 -0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 -0.00000 0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 -0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 0.00000 2.09695 A59 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 -0.00000 -0.00000 0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 -0.00000 0.00000 2.08135 A65 2.09364 -0.00000 -0.00000 0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 -0.00000 0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 -0.00000 -0.00000 0.00000 0.00000 2.13548 A75 2.06365 0.00000 0.00000 -0.00000 0.00000 2.06365 A76 2.09834 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-0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13880 -0.00000 -0.00000 0.00000 0.00000 -3.13879 D12 -3.10432 0.00000 0.00000 0.00000 0.00000 -3.10432 D13 0.04524 0.00000 0.00000 0.00000 0.00001 0.04525 D14 -1.58355 -0.00000 -0.00001 0.00000 -0.00001 -1.58356 D15 2.55362 -0.00000 -0.00001 0.00001 -0.00001 2.55361 D16 0.51162 -0.00000 -0.00001 0.00001 -0.00001 0.51161 D17 1.51156 -0.00000 -0.00001 0.00000 -0.00001 1.51154 D18 -0.63446 -0.00000 -0.00001 0.00000 -0.00001 -0.63447 D19 -2.67646 -0.00000 -0.00001 0.00000 -0.00001 -2.67647 D20 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D21 3.13304 0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D23 -3.13586 0.00000 -0.00000 0.00000 -0.00000 -3.13586 D24 0.00415 -0.00000 -0.00000 0.00000 0.00000 0.00415 D25 3.13741 0.00000 -0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 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D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12462 -0.00000 0.00000 0.00000 0.00000 -3.12461 D102 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 -0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 -0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 -0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 -0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D116 3.14074 0.00000 -0.00000 0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000019 0.000004 NO Predicted change in Energy=-1.759644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972964 6.685674 2 9 0 -2.018490 10.802729 2.800188 3 9 0 2.366575 9.395214 -0.054845 4 8 0 1.083375 8.432578 4.455566 5 7 0 1.115334 11.190448 5.099052 6 7 0 2.097018 10.918149 5.982100 7 7 0 2.730058 12.575636 4.579131 8 7 0 -0.484683 7.382124 6.489048 9 7 0 3.758515 4.215871 11.982158 10 6 0 3.039215 11.773531 5.629293 11 6 0 1.511154 12.175283 4.271199 12 6 0 -0.112705 10.433347 5.106643 13 6 0 -0.057033 9.194295 4.172751 14 6 0 -1.349040 8.335056 4.371639 15 6 0 -1.352178 7.108868 3.451826 16 6 0 -1.469126 7.889812 5.802131 17 6 0 -2.181896 7.279902 8.045554 18 6 0 -0.861542 7.036549 7.767931 19 6 0 2.977803 4.698294 11.269391 20 6 0 0.125556 6.445500 8.681324 21 6 0 -0.111904 6.374174 10.061046 22 6 0 0.817378 5.800569 10.912228 23 6 0 2.015284 5.290117 10.393830 24 6 0 2.267866 5.364732 9.018329 25 6 0 1.329330 5.937654 8.175091 26 6 0 0.056486 9.651384 2.723855 27 6 0 1.173930 9.306745 1.963452 28 6 0 1.281481 9.742301 0.651786 29 6 0 0.308410 10.522352 0.047122 30 6 0 -0.810994 10.873872 0.793771 31 6 0 -0.916156 10.437339 2.103753 32 1 0 3.982970 11.823854 6.155267 33 1 0 0.886147 12.564622 3.479438 34 1 0 0.931536 8.013624 5.323169 35 1 0 -2.212461 8.963231 4.133949 36 1 0 -2.731948 7.071856 8.951963 37 1 0 -1.024026 6.787086 10.479757 38 1 0 0.627633 5.751993 11.979093 39 1 0 3.196210 4.971180 8.618312 40 1 0 1.519953 5.990364 7.109041 41 1 0 1.954611 8.701579 2.407152 42 1 0 0.428276 10.844591 -0.981050 43 1 0 -1.604694 11.481728 0.373489 44 1 0 -0.937378 11.088957 4.820664 45 1 0 -0.265811 10.108331 6.137468 46 1 0 -0.463413 6.500621 3.634178 47 1 0 -2.239522 6.496786 3.633180 48 1 0 -1.354687 7.415217 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898404 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430690 3.905887 5.599208 2.832126 0.000000 6 N 5.895806 5.203393 6.231911 3.088016 1.348193 7 N 7.617026 5.371829 5.632134 4.460018 2.190068 8 N 2.554162 5.259353 7.416518 2.774402 4.358380 9 N 9.345095 12.691299 13.177729 9.032530 10.149299 10 C 7.181374 5.875940 6.198247 4.045357 2.079053 11 C 6.595170 4.062778 5.212983 3.771582 1.346074 12 C 4.082159 3.014664 5.819408 2.420244 1.442685 13 C 4.030380 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714195 3.809621 5.599397 2.948155 5.045915 16 C 1.736539 4.218833 7.161216 2.936510 4.250641 17 C 1.714008 6.320671 9.527834 4.987853 5.903048 18 C 2.541483 6.340435 8.785207 4.086974 5.318442 19 C 8.186118 11.573870 12.274892 7.997621 9.148220 20 C 3.980877 7.626935 9.489133 4.766858 6.027177 21 C 4.697982 8.715918 10.844390 6.089920 7.023104 22 C 6.071661 9.943287 11.644664 6.977587 7.933006 23 C 6.761599 10.213894 11.231654 6.782809 7.978627 24 C 6.292322 9.306447 9.928597 5.624368 7.115338 25 C 4.977392 7.985389 8.986793 4.485533 6.090948 26 C 5.255759 2.374225 3.622611 2.353468 3.021827 27 C 6.417353 3.623484 2.346008 2.642537 3.658382 28 C 7.585749 4.077983 1.340607 4.027823 4.680054 29 C 7.827123 3.615584 2.348804 4.939848 5.159406 30 C 6.910546 2.342822 3.606040 4.791376 4.727198 31 C 5.590322 1.354131 4.064713 3.680789 3.696747 32 H 7.958654 6.951026 6.861233 4.774661 3.120917 33 H 6.794835 3.464472 4.972723 4.250354 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190019 35 H 2.837852 2.280415 6.220946 3.353738 4.118997 36 H 2.449670 7.229991 10.607334 6.051929 6.827100 37 H 4.422244 8.722965 11.369976 6.590877 7.274506 38 H 6.770292 10.805749 12.693016 7.999794 8.783485 39 H 7.118046 9.749391 9.771593 5.811523 7.442749 40 H 4.918927 7.365165 7.976907 3.632622 5.589691 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861001 4.504017 2.591438 5.983623 6.128564 43 H 7.348249 2.553650 4.506439 5.760762 5.460251 44 H 4.157626 2.309340 6.128251 3.357542 2.073989 45 H 3.482606 3.832951 6.766294 2.730796 2.038834 46 H 4.209660 4.649939 5.476896 2.607621 5.160695 47 H 3.466767 4.391341 6.574082 3.932589 5.952672 48 H 4.608271 3.474727 4.879404 3.345549 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407454 6.399603 0.000000 9 N 9.147776 11.213751 7.629165 0.000000 10 C 1.320563 1.357126 5.695744 9.899218 0.000000 11 C 2.202454 1.319406 5.645936 11.307597 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299297 4.400737 2.971882 10.016484 4.284942 14 C 4.597964 5.887666 2.477622 10.048622 5.715032 15 C 5.727990 6.915274 3.170479 10.356409 6.766445 16 C 4.681944 6.409822 1.303353 8.889253 5.953007 17 C 5.983627 8.011753 2.305145 7.757166 7.300070 18 C 5.197027 7.331406 1.377311 6.860092 6.498359 19 C 8.210836 10.337962 6.484091 1.162016 9.048395 20 C 5.583643 7.822403 2.460840 5.391210 6.796486 21 C 6.493446 8.751358 3.730160 4.830020 7.663096 22 C 7.220337 9.469319 4.874547 3.508034 8.277816 23 C 7.151559 9.348819 5.086615 2.591456 8.110728 24 C 6.331534 8.480403 4.247784 3.510868 7.290628 25 C 5.495806 7.678266 2.867033 4.833140 6.592591 26 C 4.047794 4.375076 4.429344 11.356320 4.673517 27 C 4.426991 4.466425 5.190008 11.531330 4.796114 28 C 5.519056 5.054721 6.539373 12.847352 5.656068 29 C 6.211259 5.533485 7.210300 13.932696 6.339036 30 C 5.947878 5.455639 6.688420 13.798166 6.246260 31 C 4.934772 4.898437 5.362025 12.575456 5.464412 32 H 2.099310 2.149225 6.308748 9.585637 1.081598 33 H 3.231160 2.146963 6.147781 12.257585 3.143788 34 H 3.198251 4.959862 1.940037 8.170488 4.321218 35 H 5.080253 6.138090 3.321386 10.944605 6.141167 36 H 6.850764 8.902065 3.348495 7.711345 8.151822 37 H 6.858244 9.078427 4.070715 5.633921 8.056150 38 H 8.050601 10.283080 5.833967 3.487421 9.077148 39 H 6.597293 8.623226 4.888291 3.493156 7.431747 40 H 5.087835 7.157556 2.517927 5.648651 6.159775 41 H 4.208768 4.508562 4.934875 10.726434 4.582080 42 H 7.160696 6.261814 8.283992 14.935701 7.167744 43 H 6.743650 6.137926 7.447230 14.707749 7.019581 44 H 3.253563 3.964674 4.090116 10.980789 4.115315 45 H 2.502580 4.182253 2.757485 9.223703 3.735550 46 H 5.619884 6.927986 2.987939 9.629825 6.637203 47 H 6.623554 7.908474 3.466881 10.530170 7.726162 48 H 6.082404 6.931893 4.177892 11.320038 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200634 4.781523 4.814411 3.912116 4.671191 18 C 6.653075 4.379662 4.269475 3.668593 4.344504 19 C 10.345584 8.967805 8.932332 8.917768 9.256022 20 C 7.362031 5.360787 5.283602 4.931353 5.474615 21 C 8.355208 6.404919 6.529020 6.143689 6.764602 22 C 9.231553 7.485486 7.596218 7.341410 7.878847 23 C 9.227474 7.676946 7.631444 7.540366 7.927111 24 C 8.336154 6.830759 6.599268 6.595193 6.865326 25 C 7.360805 5.630816 5.342887 5.233302 5.556210 26 C 3.298546 2.513518 1.523521 2.534446 2.996441 27 C 3.697016 3.578311 2.531584 3.620625 3.664306 28 C 4.367185 4.718798 3.806458 4.768363 4.659543 29 C 4.692718 5.077796 4.349494 5.121801 5.099159 30 C 4.379332 4.391188 3.847979 4.419979 4.640408 31 C 3.689188 3.108520 2.562031 3.122545 3.617475 32 H 3.127793 4.450581 5.212156 6.616900 7.616002 33 H 1.081251 2.861439 3.567825 4.866345 5.897127 34 H 4.331513 2.644311 1.922164 2.491939 3.088019 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121479 5.739907 5.873737 4.948482 5.670683 37 H 8.602673 6.557139 6.819681 6.309592 7.042943 38 H 10.072283 8.348278 8.559041 8.273621 8.858615 39 H 8.581136 7.288072 6.941275 7.071717 7.207643 40 H 6.804899 5.139578 4.623187 4.606742 4.782825 41 H 3.967109 3.815766 2.721548 3.861044 3.816140 42 H 5.525349 6.125503 5.433292 6.173159 6.064324 43 H 5.038023 5.072266 4.697019 5.094321 5.353673 44 H 2.734470 1.091648 2.187360 2.820472 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042061 4.213963 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719912 3.027774 2.501814 3.716848 1.401822 22 C 5.975461 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941108 3.761870 2.452637 2.423041 25 C 4.156106 3.761265 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540032 7.376695 28 C 6.125651 8.527966 7.909055 11.876575 8.756628 29 C 6.573433 8.982763 8.551637 12.922253 9.550058 30 C 5.866977 8.208797 7.960308 12.737007 9.094014 31 C 4.524783 6.846642 6.606910 11.493844 7.764301 32 H 6.732514 7.888362 6.999161 8.828263 7.084299 33 H 5.726785 7.628275 7.211461 11.266654 8.067327 34 H 2.451105 4.200380 3.185383 7.108880 3.792865 35 H 2.118397 4.258543 4.329309 9.800156 5.699466 36 H 3.490733 1.080471 2.213956 6.603448 2.937838 37 H 4.826417 2.740232 2.728119 4.582708 2.161615 38 H 6.864512 5.069584 4.647754 2.671565 3.407097 39 H 6.181799 5.880669 4.631872 2.674021 3.406832 40 H 3.774985 4.030341 2.683311 4.593831 2.150248 41 H 4.889461 7.136066 6.280206 9.778164 6.913796 42 H 7.638219 10.049855 9.628576 13.940959 10.620975 43 H 6.510790 8.766361 8.659657 13.628460 9.868003 44 H 3.388298 5.143700 5.011401 9.887128 6.131576 45 H 2.546026 3.913079 3.528335 8.131800 4.476685 46 H 2.764295 4.797990 4.187319 8.566611 5.081693 47 H 2.690424 4.481701 4.391622 9.421612 5.574943 48 H 3.434131 5.704593 5.400960 10.235585 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037589 9.080594 9.038035 7.930070 6.717730 27 C 8.707719 9.617744 9.376165 8.155211 7.068195 28 C 10.090588 11.001332 10.736286 9.493951 8.430762 29 C 10.847244 11.857690 11.719389 10.532002 9.387524 30 C 10.325618 11.435610 11.459813 10.366936 9.134063 31 C 8.970765 10.104158 10.188847 9.147716 7.883559 32 H 7.856342 8.302386 8.032865 7.270417 6.765267 33 H 9.090396 10.050050 10.099614 9.188410 8.134019 34 H 5.120941 6.012339 5.856928 4.738841 3.549838 35 H 6.800444 8.070157 8.399507 7.541863 6.166784 36 H 2.929412 4.249297 5.271602 5.283637 4.287647 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262529 9.057896 8.684975 7.412176 6.426459 42 H 11.924944 12.924535 12.757691 11.549915 10.427120 43 H 11.052795 12.215032 12.322643 11.275976 10.010506 44 H 7.097337 8.255506 8.567669 7.788501 6.551799 45 H 5.418679 6.521384 6.821672 6.100871 4.908251 46 H 6.437715 7.422972 7.300832 6.143225 4.914341 47 H 6.771946 7.925522 8.078726 7.113223 5.803300 48 H 7.827887 8.929390 8.929058 7.816110 6.534951 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638958 6.474504 7.246083 7.254667 33 H 3.121891 3.604829 4.014649 4.035522 3.598852 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295112 8.312033 9.598532 10.022269 9.203341 37 H 8.338209 9.149161 10.518444 11.160979 10.515014 38 H 10.059369 10.641794 12.027384 12.854188 12.386070 39 H 8.155170 8.195969 9.481314 10.612266 10.588810 40 H 5.897005 6.131493 7.471950 8.478057 8.316526 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034613 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320586 3.653293 4.737911 5.443987 5.226284 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188241 3.928234 4.239076 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506813 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951917 4.910498 0.000000 35 H 2.824020 7.117039 4.795807 3.492952 0.000000 36 H 7.843567 8.688677 8.556262 5.241774 5.201964 37 H 9.137473 8.315061 9.275405 5.649692 6.813022 38 H 11.038935 9.057744 10.896003 7.036239 8.940049 39 H 9.446159 7.324255 9.455409 5.024259 8.080823 40 H 7.124824 6.403572 7.536351 2.762092 5.623169 41 H 3.368415 5.283106 4.149038 3.165931 4.518272 42 H 3.389596 8.032547 4.802510 6.928984 6.056089 43 H 2.135099 8.047856 4.125999 6.554353 4.566537 44 H 2.794040 5.150831 2.702169 3.633597 2.572182 45 H 4.099030 4.582082 3.798091 2.546473 3.019071 46 H 4.247931 7.379906 6.214287 2.662283 3.061599 47 H 4.429266 8.570763 6.827304 3.900317 2.516914 48 H 3.068388 7.874457 5.718102 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309165 0.000000 38 H 4.710875 2.459148 0.000000 39 H 6.298191 4.957104 4.301407 0.000000 40 H 4.758640 4.297478 4.956860 2.475170 0.000000 41 H 8.213062 8.815016 10.103613 7.350915 5.444940 42 H 11.085364 12.244289 13.926220 11.589053 9.497623 43 H 9.711224 11.158560 13.134047 11.550455 9.235050 44 H 6.035330 7.109074 9.065073 8.302763 6.104981 45 H 4.819066 5.519151 7.341697 6.673117 4.592446 46 H 5.809595 6.874467 8.449168 6.369742 4.033457 47 H 5.372397 6.959692 8.856047 7.531680 5.145069 48 H 6.701139 8.108012 9.919668 8.081807 5.695765 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514082 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492370 6.400431 6.061851 4.762900 4.395575 47 H 4.894386 6.878348 5.989844 4.918712 4.817702 48 H 3.550521 5.137171 4.551640 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212846014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000009 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3102 755. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000064 -0.000001036 -0.000000805 2 9 -0.000000019 -0.000000217 -0.000000148 3 9 0.000000923 0.000001388 0.000000585 4 8 0.000000196 0.000000365 0.000000200 5 7 -0.000000584 0.000000306 0.000000510 6 7 -0.000000732 0.000000317 0.000000795 7 7 -0.000001017 0.000000765 0.000001052 8 7 0.000000145 -0.000000418 -0.000000268 9 7 -0.000000229 -0.000000119 0.000000100 10 6 -0.000000894 0.000000685 0.000001109 11 6 -0.000000616 0.000000581 0.000000790 12 6 -0.000000502 -0.000000036 0.000000219 13 6 0.000000162 -0.000000009 0.000000029 14 6 0.000000273 -0.000000264 -0.000000364 15 6 0.000000798 -0.000000128 -0.000000599 16 6 -0.000000027 -0.000000490 -0.000000536 17 6 -0.000000189 -0.000001099 -0.000000720 18 6 -0.000000089 -0.000000653 -0.000000470 19 6 -0.000000229 -0.000000185 -0.000000025 20 6 -0.000000145 -0.000000540 -0.000000414 21 6 -0.000000409 -0.000000812 -0.000000417 22 6 -0.000000508 -0.000000676 -0.000000282 23 6 -0.000000183 -0.000000320 -0.000000181 24 6 0.000000081 -0.000000040 -0.000000113 25 6 0.000000079 -0.000000155 -0.000000161 26 6 0.000000259 0.000000369 0.000000104 27 6 0.000000546 0.000000761 0.000000283 28 6 0.000000751 0.000000967 0.000000363 29 6 0.000000600 0.000000832 0.000000319 30 6 0.000000382 0.000000413 0.000000105 31 6 0.000000203 0.000000167 0.000000034 32 1 -0.000001008 0.000000851 0.000001291 33 1 -0.000000615 0.000000418 0.000000782 34 1 0.000000166 0.000000205 -0.000000010 35 1 0.000000176 -0.000000468 -0.000000482 36 1 -0.000000380 -0.000001338 -0.000000879 37 1 -0.000000607 -0.000001123 -0.000000548 38 1 -0.000000658 -0.000000914 -0.000000350 39 1 0.000000261 0.000000260 0.000000063 40 1 0.000000321 0.000000047 -0.000000131 41 1 0.000000599 0.000000894 0.000000376 42 1 0.000000762 0.000001013 0.000000373 43 1 0.000000310 0.000000265 0.000000037 44 1 -0.000000536 -0.000000242 0.000000137 45 1 -0.000000550 -0.000000276 0.000000111 46 1 0.000000927 0.000000064 -0.000000471 47 1 0.000000930 -0.000000396 -0.000000859 48 1 0.000000942 0.000000020 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000021 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 83 DE= 8.64D-12 DEPred=-1.76D-11 R=-4.91D-01 Trust test=-4.91D-01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00233 0.00271 0.00313 0.00366 0.00772 Eigenvalues --- 0.00906 0.00988 0.01404 0.01528 0.01655 Eigenvalues --- 0.01806 0.01889 0.02045 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02181 0.02186 0.02195 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02255 0.02264 0.02272 0.02302 0.02404 Eigenvalues --- 0.02459 0.02498 0.02781 0.03161 0.04506 Eigenvalues --- 0.04730 0.04912 0.05168 0.05427 0.05566 Eigenvalues --- 0.05622 0.06028 0.06506 0.06896 0.07209 Eigenvalues --- 0.07761 0.08331 0.08889 0.09638 0.12693 Eigenvalues --- 0.14865 0.15493 0.15827 0.15930 0.15973 Eigenvalues --- 0.15985 0.16002 0.16006 0.16008 0.16012 Eigenvalues --- 0.16028 0.16131 0.16137 0.16851 0.18755 Eigenvalues --- 0.19318 0.19727 0.21353 0.21927 0.22033 Eigenvalues --- 0.22265 0.22943 0.23004 0.23588 0.23734 Eigenvalues --- 0.23911 0.24627 0.24660 0.24903 0.24972 Eigenvalues --- 0.25077 0.25169 0.25334 0.25862 0.26825 Eigenvalues --- 0.28177 0.29347 0.30361 0.30594 0.31796 Eigenvalues --- 0.33285 0.33692 0.34280 0.34454 0.34524 Eigenvalues --- 0.34637 0.34719 0.34806 0.35245 0.35346 Eigenvalues --- 0.35424 0.35472 0.35480 0.35507 0.35530 Eigenvalues --- 0.35779 0.35990 0.36097 0.36165 0.36933 Eigenvalues --- 0.39079 0.39770 0.41234 0.42212 0.42552 Eigenvalues --- 0.43276 0.44545 0.45560 0.45782 0.46700 Eigenvalues --- 0.47002 0.47118 0.47477 0.47708 0.47922 Eigenvalues --- 0.48199 0.48667 0.49824 0.50630 0.51621 Eigenvalues --- 0.53018 0.53916 0.54734 0.56197 0.59482 Eigenvalues --- 0.63528 0.65688 1.26628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.87100428D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32556904D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.512883D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972969 6.685675 2 9 0 -2.018490 10.802725 2.800188 3 9 0 2.366579 9.395220 -0.054844 4 8 0 1.083378 8.432579 4.455567 5 7 0 1.115330 11.190452 5.099051 6 7 0 2.097018 10.918155 5.982095 7 7 0 2.730044 12.575652 4.579130 8 7 0 -0.484681 7.382120 6.489047 9 7 0 3.758508 4.215858 11.982159 10 6 0 3.039209 11.773544 5.629288 11 6 0 1.511141 12.175294 4.271201 12 6 0 -0.112706 10.433346 5.106644 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349037 8.335053 4.371638 15 6 0 -1.352171 7.108865 3.451825 16 6 0 -1.469124 7.889810 5.802130 17 6 0 -2.181893 7.279906 8.045555 18 6 0 -0.861540 7.036549 7.767931 19 6 0 2.977798 4.698284 11.269391 20 6 0 0.125556 6.445498 8.681325 21 6 0 -0.111895 6.374192 10.061048 22 6 0 0.817386 5.800584 10.912231 23 6 0 2.015280 5.290109 10.393830 24 6 0 2.267855 5.364705 9.018327 25 6 0 1.329320 5.937631 8.175088 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173933 9.306748 1.963453 28 6 0 1.281484 9.742304 0.651787 29 6 0 0.308412 10.522353 0.047123 30 6 0 -0.810993 10.873871 0.793772 31 6 0 -0.916155 10.437337 2.103753 32 1 0 3.982965 11.823870 6.155259 33 1 0 0.886130 12.564632 3.479444 34 1 0 0.931540 8.013624 5.323169 35 1 0 -2.212458 8.963226 4.133946 36 1 0 -2.731945 7.071862 8.951965 37 1 0 -1.024008 6.787122 10.479760 38 1 0 0.627648 5.752024 11.979098 39 1 0 3.196190 4.971136 8.618308 40 1 0 1.519937 5.990326 7.109037 41 1 0 1.954616 8.701583 2.407153 42 1 0 0.428278 10.844593 -0.981049 43 1 0 -1.604695 11.481725 0.373490 44 1 0 -0.937382 11.088953 4.820666 45 1 0 -0.265810 10.108330 6.137469 46 1 0 -0.463405 6.500619 3.634181 47 1 0 -2.239515 6.496781 3.633178 48 1 0 -1.354677 7.415213 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430685 3.905884 5.599206 2.832129 0.000000 6 N 5.895804 5.203390 6.231904 3.088016 1.348193 7 N 7.617020 5.371823 5.632137 4.460025 2.190068 8 N 2.554162 5.259353 7.416520 2.774404 4.358385 9 N 9.345094 12.691301 13.177734 9.032533 10.149311 10 C 7.181372 5.875936 6.198243 4.045361 2.079052 11 C 6.595163 4.062773 5.212989 3.771589 1.346074 12 C 4.082153 3.014663 5.819408 2.420244 1.442685 13 C 4.030377 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714199 3.809622 5.599397 2.948154 5.045916 16 C 1.736538 4.218831 7.161216 2.936511 4.250642 17 C 1.714008 6.320668 9.527834 4.987852 5.903045 18 C 2.541483 6.340433 8.785208 4.086974 5.318444 19 C 8.186117 11.573872 12.274897 7.997624 9.148231 20 C 3.980877 7.626934 9.489135 4.766859 6.027182 21 C 4.697982 8.715911 10.844386 6.089915 7.023095 22 C 6.071661 9.943282 11.644661 6.977583 7.933001 23 C 6.761598 10.213895 11.231658 6.782812 7.978637 24 C 6.292321 9.306453 9.928606 5.624377 7.115361 25 C 4.977391 7.985395 8.986802 4.485543 6.090971 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417352 3.623484 2.346008 2.642537 3.658380 28 C 7.585747 4.077983 1.340607 4.027824 4.680053 29 C 7.827121 3.615584 2.348804 4.939848 5.159403 30 C 6.910543 2.342822 3.606040 4.791377 4.727195 31 C 5.590318 1.354131 4.064713 3.680789 3.696744 32 H 7.958653 6.951022 6.861226 4.774663 3.120917 33 H 6.794824 3.464466 4.972735 4.250362 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190023 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051928 6.827097 37 H 4.422244 8.722952 11.369967 6.590866 7.274484 38 H 6.770292 10.805740 12.693011 7.999787 8.783472 39 H 7.118045 9.749402 9.771608 5.811538 7.442784 40 H 4.918925 7.365177 7.976922 3.632642 5.589728 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.860999 4.504017 2.591438 5.983624 6.128561 43 H 7.348245 2.553650 4.506439 5.760762 5.460248 44 H 4.157616 2.309340 6.128253 3.357542 2.073989 45 H 3.482601 3.832952 6.766294 2.730795 2.038835 46 H 4.209664 4.649941 5.476900 2.607620 5.160696 47 H 3.466774 4.391341 6.574082 3.932588 5.952672 48 H 4.608275 3.474729 4.879403 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407462 6.399610 0.000000 9 N 9.147792 11.213773 7.629164 0.000000 10 C 1.320563 1.357126 5.695752 9.899241 0.000000 11 C 2.202454 1.319406 5.645942 11.307614 2.083457 12 C 2.425765 3.598468 3.370368 10.045703 3.464658 13 C 3.299295 4.400740 2.971882 10.016487 4.284943 14 C 4.597965 5.887668 2.477622 10.048622 5.715034 15 C 5.727989 6.915277 3.170476 10.356404 6.766446 16 C 4.681947 6.409825 1.303353 8.889253 5.953010 17 C 5.983628 8.011751 2.305145 7.757164 7.300071 18 C 5.197032 7.331411 1.377311 6.860092 6.498366 19 C 8.210851 10.337983 6.484091 1.162016 9.048416 20 C 5.583651 7.822412 2.460840 5.391210 6.796497 21 C 6.493440 8.751351 3.730159 4.830020 7.663091 22 C 7.220335 9.469317 4.874545 3.508034 8.277816 23 C 7.151573 9.348837 5.086615 2.591456 8.110747 24 C 6.331564 8.480438 4.247785 3.510868 7.290664 25 C 5.495836 7.678299 2.867034 4.833140 6.592625 26 C 4.047789 4.375076 4.429344 11.356323 4.673514 27 C 4.426986 4.466428 5.190009 11.531334 4.796112 28 C 5.519049 5.054722 6.539374 12.847357 5.656063 29 C 6.211253 5.533482 7.210301 13.932699 6.339030 30 C 5.947873 5.455635 6.688420 13.798170 6.246254 31 C 4.934768 4.898434 5.362025 12.575459 5.464408 32 H 2.099310 2.149225 6.308757 9.585665 1.081598 33 H 3.231160 2.146963 6.147785 12.257599 3.143788 34 H 3.198254 4.959870 1.940039 8.170490 4.321224 35 H 5.080254 6.138089 3.321387 10.944605 6.141168 36 H 6.850765 8.902062 3.348495 7.711343 8.151822 37 H 6.858224 9.078404 4.070711 5.633921 8.056129 38 H 8.050591 10.283068 5.833965 3.487421 9.077137 39 H 6.597335 8.623277 4.888293 3.493156 7.431799 40 H 5.087880 7.157604 2.517930 5.648651 6.159826 41 H 4.208762 4.508568 4.934877 10.726439 4.582079 42 H 7.160689 6.261811 8.283993 14.935706 7.167738 43 H 6.743645 6.137919 7.447230 14.707752 7.019574 44 H 3.253564 3.964673 4.090115 10.980792 4.115315 45 H 2.502581 4.182253 2.757486 9.223706 3.735550 46 H 5.619884 6.927992 2.987935 9.629819 6.637206 47 H 6.623554 7.908477 3.466879 10.530165 7.726164 48 H 6.082401 6.931894 4.177890 11.320034 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200630 4.781518 4.814409 3.912116 4.671194 18 C 6.653077 4.379661 4.269475 3.668592 4.344504 19 C 10.345599 8.967809 8.932334 8.917768 9.256018 20 C 7.362037 5.360787 5.283602 4.931353 5.474613 21 C 8.355199 6.404908 6.529014 6.143687 6.764603 22 C 9.231549 7.485479 7.596213 7.341408 7.878847 23 C 9.227486 7.676949 7.631446 7.540366 7.927107 24 C 8.336182 6.830772 6.599276 6.595194 6.865320 25 C 7.360831 5.630830 5.342895 5.233303 5.556203 26 C 3.298548 2.513518 1.523521 2.534446 2.996442 27 C 3.697021 3.578311 2.531584 3.620625 3.664307 28 C 4.367189 4.718798 3.806458 4.768363 4.659544 29 C 4.692718 5.077796 4.349494 5.121801 5.099160 30 C 4.379330 4.391188 3.847979 4.419979 4.640409 31 C 3.689186 3.108520 2.562031 3.122544 3.617476 32 H 3.127793 4.450581 5.212156 6.616902 7.616003 33 H 1.081251 2.861439 3.567829 4.866346 5.897131 34 H 4.331520 2.644312 1.922165 2.491939 3.088017 35 H 4.919492 2.741597 2.168124 1.093890 2.155003 36 H 8.121474 5.739902 5.873735 4.948482 5.670686 37 H 8.602649 6.557118 6.819669 6.309587 7.042945 38 H 10.072270 8.348265 8.559034 8.273619 8.858616 39 H 8.581177 7.288093 6.941288 7.071720 7.207635 40 H 6.804940 5.139603 4.623204 4.606746 4.782815 41 H 3.967116 3.815766 2.721548 3.861045 3.816140 42 H 5.525349 6.125503 5.433292 6.173159 6.064325 43 H 5.038018 5.072266 4.697019 5.094320 5.353674 44 H 2.734468 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042066 4.213962 2.776884 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573433 8.982761 8.551636 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737010 9.094014 31 C 4.524782 6.846639 6.606909 11.493847 7.764301 32 H 6.732518 7.888365 6.999170 8.828289 7.084313 33 H 5.726784 7.628268 7.211461 11.266667 8.067331 34 H 2.451106 4.200380 3.185384 7.108882 3.792866 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826414 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674020 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778168 6.913798 42 H 7.638219 10.049854 9.628576 13.940963 10.620976 43 H 6.510789 8.766358 8.659655 13.628462 9.868002 44 H 3.388294 5.143691 5.011397 9.887130 6.131574 45 H 2.546026 3.913074 3.528333 8.131803 4.476684 46 H 2.764295 4.797991 4.187317 8.566605 5.081690 47 H 2.690424 4.481705 4.391622 9.421608 5.574942 48 H 3.434131 5.704595 5.400960 10.235580 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038037 7.930078 6.717739 27 C 8.707714 9.617741 9.376168 8.155220 7.068205 28 C 10.090584 11.001329 10.736289 9.493960 8.430770 29 C 10.847239 11.857686 11.719391 10.532010 9.387532 30 C 10.325612 11.435606 11.459814 10.366944 9.134071 31 C 8.970759 10.104153 10.188849 9.147723 7.883567 32 H 7.856339 8.302388 8.032888 7.270458 6.765305 33 H 9.090386 10.050044 10.099624 9.188435 8.134042 34 H 5.120936 6.012336 5.856930 4.738850 3.549848 35 H 6.800442 8.070155 8.399507 7.541866 6.166786 36 H 2.929415 4.249299 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262525 9.057894 8.684978 7.412185 6.426469 42 H 11.924939 12.924532 12.757693 11.549923 10.427128 43 H 11.052789 12.215028 12.322644 11.275983 10.010513 44 H 7.097324 8.255496 8.567670 7.788512 6.551810 45 H 5.418667 6.521375 6.821674 6.100883 4.908265 46 H 6.437714 7.422970 7.300827 6.143216 4.914332 47 H 6.771950 7.925525 8.078723 7.113213 5.803290 48 H 7.827887 8.929388 8.929054 7.816104 6.534945 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649022 5.638954 6.474498 7.246076 7.254660 33 H 3.121896 3.604839 4.014659 4.035528 3.598852 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203338 37 H 8.338197 9.149150 10.518434 11.160968 10.515002 38 H 10.059362 10.641787 12.027377 12.854181 12.386062 39 H 8.155184 8.195983 9.481328 10.612279 10.588822 40 H 5.897020 6.131509 7.471966 8.478071 8.316539 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320588 3.653296 4.737914 5.443990 5.226287 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188239 3.928233 4.239076 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506808 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951923 4.910505 0.000000 35 H 2.824019 7.117040 4.795805 3.492953 0.000000 36 H 7.843565 8.688679 8.556253 5.241774 5.201964 37 H 9.137461 8.315042 9.275380 5.649682 6.813017 38 H 11.038927 9.057735 10.895988 7.036233 8.940047 39 H 9.446171 7.324314 9.455447 5.024272 8.080826 40 H 7.124837 6.403627 7.536389 2.762113 5.623173 41 H 3.368415 5.283103 4.149050 3.165932 4.518271 42 H 3.389596 8.032538 4.802516 6.928984 6.056087 43 H 2.135099 8.047849 4.125997 6.554353 4.566535 44 H 2.794041 5.150831 2.702166 3.633597 2.572181 45 H 4.099031 4.582083 3.798089 2.546472 3.019074 46 H 4.247934 7.379908 6.214294 2.662280 3.061599 47 H 4.429266 8.570765 6.827305 3.900316 2.516913 48 H 3.068389 7.874455 5.718106 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309173 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815007 10.103607 7.350931 5.444958 42 H 11.085362 12.244278 13.926213 11.589067 9.497637 43 H 9.711221 11.158548 13.134039 11.550467 9.235062 44 H 6.035321 7.109051 9.065058 8.302782 6.105002 45 H 4.819060 5.519128 7.341682 6.673137 4.592471 46 H 5.809597 6.874469 8.449168 6.369731 4.033443 47 H 5.372402 6.959701 8.856052 7.531666 5.145052 48 H 6.701142 8.108013 9.919668 8.081799 5.695756 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965285 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492372 6.400434 6.061854 4.762899 4.395574 47 H 4.894386 6.878348 5.989844 4.918711 4.817703 48 H 3.550519 5.137172 4.551642 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210500785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000007 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3110. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3161 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1363 730. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000123 -0.000001061 -0.000000763 2 9 -0.000000026 -0.000000213 -0.000000161 3 9 0.000000948 0.000001377 0.000000565 4 8 0.000000271 0.000000384 0.000000113 5 7 -0.000000661 0.000000250 0.000000644 6 7 -0.000000769 0.000000445 0.000000706 7 7 -0.000000787 0.000000786 0.000001130 8 7 0.000000060 -0.000000361 -0.000000355 9 7 -0.000000281 -0.000000076 0.000000044 10 6 -0.000000915 0.000000657 0.000001097 11 6 -0.000000724 0.000000417 0.000000804 12 6 -0.000000394 -0.000000059 0.000000184 13 6 0.000000074 0.000000108 0.000000001 14 6 0.000000282 -0.000000293 -0.000000404 15 6 0.000000801 -0.000000133 -0.000000564 16 6 0.000000116 -0.000000548 -0.000000455 17 6 -0.000000205 -0.000001069 -0.000000744 18 6 -0.000000084 -0.000000667 -0.000000479 19 6 -0.000000080 -0.000000290 0.000000120 20 6 -0.000000143 -0.000000545 -0.000000386 21 6 -0.000000417 -0.000000836 -0.000000463 22 6 -0.000000559 -0.000000667 -0.000000287 23 6 -0.000000235 -0.000000287 -0.000000176 24 6 0.000000103 -0.000000023 -0.000000156 25 6 0.000000037 -0.000000097 -0.000000193 26 6 0.000000287 0.000000323 0.000000116 27 6 0.000000528 0.000000757 0.000000319 28 6 0.000000709 0.000000990 0.000000379 29 6 0.000000636 0.000000811 0.000000299 30 6 0.000000362 0.000000417 0.000000134 31 6 0.000000206 0.000000195 0.000000033 32 1 -0.000001017 0.000000860 0.000001277 33 1 -0.000000662 0.000000469 0.000000711 34 1 0.000000145 0.000000158 0.000000081 35 1 0.000000169 -0.000000454 -0.000000474 36 1 -0.000000377 -0.000001330 -0.000000889 37 1 -0.000000611 -0.000001159 -0.000000550 38 1 -0.000000656 -0.000000947 -0.000000345 39 1 0.000000297 0.000000279 0.000000072 40 1 0.000000338 0.000000066 -0.000000120 41 1 0.000000603 0.000000889 0.000000375 42 1 0.000000762 0.000001014 0.000000370 43 1 0.000000307 0.000000271 0.000000034 44 1 -0.000000549 -0.000000229 0.000000138 45 1 -0.000000544 -0.000000274 0.000000093 46 1 0.000000920 0.000000074 -0.000000482 47 1 0.000000921 -0.000000405 -0.000000861 48 1 0.000000940 0.000000025 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001377 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000032 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 84 DE= 2.46D-11 DEPred=-2.51D-12 R=-9.77D+00 Trust test=-9.77D+00 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00230 0.00281 0.00304 0.00360 0.00771 Eigenvalues --- 0.00901 0.00997 0.01372 0.01541 0.01653 Eigenvalues --- 0.01806 0.01889 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02185 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02235 0.02244 Eigenvalues --- 0.02255 0.02265 0.02272 0.02302 0.02407 Eigenvalues --- 0.02444 0.02495 0.02781 0.03151 0.04426 Eigenvalues --- 0.04709 0.04868 0.05187 0.05439 0.05570 Eigenvalues --- 0.05619 0.06061 0.06516 0.06917 0.07327 Eigenvalues --- 0.07818 0.08333 0.08888 0.09628 0.12697 Eigenvalues --- 0.14911 0.15519 0.15788 0.15930 0.15979 Eigenvalues --- 0.15983 0.16002 0.16006 0.16008 0.16012 Eigenvalues --- 0.16022 0.16130 0.16136 0.16836 0.18850 Eigenvalues --- 0.19303 0.19779 0.21337 0.21730 0.21984 Eigenvalues --- 0.22282 0.22985 0.23008 0.23548 0.23750 Eigenvalues --- 0.23909 0.24524 0.24698 0.24914 0.24968 Eigenvalues --- 0.25088 0.25151 0.25347 0.25861 0.26762 Eigenvalues --- 0.28116 0.29352 0.30372 0.30594 0.31843 Eigenvalues --- 0.33320 0.33592 0.34259 0.34465 0.34524 Eigenvalues --- 0.34613 0.34719 0.34805 0.35286 0.35347 Eigenvalues --- 0.35424 0.35469 0.35482 0.35507 0.35531 Eigenvalues --- 0.35782 0.35991 0.36086 0.36205 0.36927 Eigenvalues --- 0.39034 0.39762 0.41289 0.42275 0.42549 Eigenvalues --- 0.43157 0.44484 0.45285 0.45569 0.46684 Eigenvalues --- 0.47004 0.47106 0.47537 0.47792 0.47973 Eigenvalues --- 0.48202 0.48779 0.49766 0.50950 0.51256 Eigenvalues --- 0.52987 0.53904 0.54742 0.56267 0.59497 Eigenvalues --- 0.63550 0.65622 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.57071671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29580184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 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2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 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2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.427544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972958 6.685673 2 9 0 -2.018488 10.802736 2.800190 3 9 0 2.366564 9.395202 -0.054853 4 8 0 1.083372 8.432579 4.455565 5 7 0 1.115343 11.190444 5.099051 6 7 0 2.097017 10.918149 5.982110 7 7 0 2.730078 12.575619 4.579129 8 7 0 -0.484683 7.382130 6.489050 9 7 0 3.758520 4.215884 11.982161 10 6 0 3.039222 11.773523 5.629302 11 6 0 1.511175 12.175270 4.271192 12 6 0 -0.112701 10.433350 5.106642 13 6 0 -0.057034 9.194297 4.172751 14 6 0 -1.349043 8.335062 4.371641 15 6 0 -1.352187 7.108875 3.451826 16 6 0 -1.469128 7.889816 5.802133 17 6 0 -2.181900 7.279892 8.045552 18 6 0 -0.861543 7.036548 7.767931 19 6 0 2.977808 4.698305 11.269393 20 6 0 0.125555 6.445502 8.681325 21 6 0 -0.111918 6.374147 10.061043 22 6 0 0.817366 5.800545 10.912225 23 6 0 2.015287 5.290124 10.393831 24 6 0 2.267882 5.364767 9.018334 25 6 0 1.329344 5.937686 8.175096 26 6 0 0.056483 9.651384 2.723853 27 6 0 1.173924 9.306740 1.963448 28 6 0 1.281473 9.742293 0.651781 29 6 0 0.308404 10.522347 0.047119 30 6 0 -0.810998 10.873872 0.793771 31 6 0 -0.916158 10.437341 2.103754 32 1 0 3.982973 11.823845 6.155283 33 1 0 0.886177 12.564604 3.479422 34 1 0 0.931534 8.013625 5.323168 35 1 0 -2.212461 8.963241 4.133953 36 1 0 -2.731954 7.071842 8.951958 37 1 0 -1.024053 6.787034 10.479751 38 1 0 0.627610 5.751947 11.979087 39 1 0 3.196237 4.971239 8.618320 40 1 0 1.519978 5.990416 7.109049 41 1 0 1.954604 8.701571 2.407147 42 1 0 0.428268 10.844585 -0.981053 43 1 0 -1.604697 11.481730 0.373490 44 1 0 -0.937372 11.088964 4.820663 45 1 0 -0.265807 10.108335 6.137467 46 1 0 -0.463423 6.500626 3.634176 47 1 0 -2.239532 6.496795 3.633183 48 1 0 -1.354699 7.415225 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641970 4.240218 4.787180 0.000000 5 N 5.430701 3.905890 5.599212 2.832123 0.000000 6 N 5.895810 5.203395 6.231929 3.088022 1.348192 7 N 7.617037 5.371836 5.632139 4.460010 2.190068 8 N 2.554161 5.259352 7.416518 2.774401 4.358376 9 N 9.345096 12.691297 13.177730 9.032529 10.149290 10 C 7.181381 5.875946 6.198266 4.045357 2.079052 11 C 6.595185 4.062784 5.212977 3.771571 1.346074 12 C 4.082171 3.014663 5.819410 2.420244 1.442685 13 C 4.030384 2.884146 4.877173 1.400259 2.493412 14 C 2.843726 3.001171 5.875668 2.435816 3.841293 15 C 3.714187 3.809618 5.599393 2.948157 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250642 17 C 1.714008 6.320676 9.527833 4.987855 5.903058 18 C 2.541483 6.340437 8.785207 4.086975 5.318444 19 C 8.186118 11.573869 12.274893 7.997621 9.148211 20 C 3.980877 7.626936 9.489133 4.766858 6.027176 21 C 4.697981 8.715927 10.844398 6.089929 7.023122 22 C 6.071660 9.943294 11.644671 6.977594 7.933019 23 C 6.761599 10.213893 11.231654 6.782809 7.978620 24 C 6.292323 9.306438 9.928588 5.624358 7.115311 25 C 4.977394 7.985380 8.986785 4.485521 6.090921 26 C 5.255762 2.374225 3.622611 2.353468 3.021830 27 C 6.417353 3.623484 2.346008 2.642538 3.658385 28 C 7.585749 4.077983 1.340607 4.027824 4.680059 29 C 7.827124 3.615584 2.348804 4.939848 5.159411 30 C 6.910548 2.342822 3.606040 4.791377 4.727203 31 C 5.590325 1.354131 4.064713 3.680789 3.696751 32 H 7.958657 6.951032 6.861259 4.774664 3.120917 33 H 6.794853 3.464479 4.972700 4.250338 2.136359 34 H 4.125041 4.779873 5.735083 0.975352 3.190015 35 H 2.837853 2.280415 6.220945 3.353738 4.118996 36 H 2.449669 7.229996 10.607334 6.051931 6.827113 37 H 4.422242 8.722982 11.369991 6.590894 7.274543 38 H 6.770291 10.805760 12.693029 7.999806 8.783509 39 H 7.118047 9.749376 9.771577 5.811505 7.442707 40 H 4.918929 7.365149 7.976889 3.632597 5.589643 41 H 6.558009 4.511634 2.590806 2.242191 3.761010 42 H 8.861002 4.504017 2.591438 5.983624 6.128569 43 H 7.348252 2.553651 4.506439 5.760762 5.460255 44 H 4.157641 2.309340 6.128252 3.357542 2.073990 45 H 3.482618 3.832949 6.766295 2.730795 2.038834 46 H 4.209654 4.649937 5.476890 2.607623 5.160694 47 H 3.466755 4.391340 6.574077 3.932590 5.952672 48 H 4.608264 3.474723 4.879401 3.345552 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407448 6.399595 0.000000 9 N 9.147763 11.213730 7.629165 0.000000 10 C 1.320563 1.357126 5.695736 9.899197 0.000000 11 C 2.202454 1.319406 5.645931 11.307583 2.083457 12 C 2.425764 3.598469 3.370366 10.045696 3.464658 13 C 3.299301 4.400736 2.971881 10.016483 4.284945 14 C 4.597965 5.887665 2.477623 10.048624 5.715032 15 C 5.727994 6.915272 3.170483 10.356416 6.766448 16 C 4.681943 6.409822 1.303354 8.889254 5.953005 17 C 5.983631 8.011762 2.305145 7.757166 7.300075 18 C 5.197024 7.331405 1.377311 6.860093 6.498356 19 C 8.210823 10.337943 6.484091 1.162016 9.048376 20 C 5.583637 7.822396 2.460840 5.391211 6.796478 21 C 6.493461 8.751375 3.730163 4.830019 7.663110 22 C 7.220347 9.469329 4.874548 3.508034 8.277825 23 C 7.151548 9.348803 5.086616 2.591456 8.110712 24 C 6.331501 8.480363 4.247782 3.510869 7.290587 25 C 5.495774 7.678228 2.867031 4.833140 6.592552 26 C 4.047804 4.375079 4.429343 11.356320 4.673526 27 C 4.427007 4.466427 5.190007 11.531330 4.796128 28 C 5.519072 5.054726 6.539372 12.847353 5.656085 29 C 6.211273 5.533493 7.210300 13.932695 6.339052 30 C 5.947889 5.455649 6.688419 13.798166 6.246273 31 C 4.934780 4.898444 5.362025 12.575455 5.464422 32 H 2.099310 2.149225 6.308739 9.585612 1.081598 33 H 3.231160 2.146963 6.147776 12.257571 3.143788 34 H 3.198252 4.959853 1.940036 8.170488 4.321215 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850769 8.902077 3.348495 7.711348 8.151829 37 H 6.858277 9.078466 4.070719 5.633920 8.056186 38 H 8.050624 10.283105 5.833970 3.487420 9.077170 39 H 6.597244 8.623163 4.888288 3.493158 7.431685 40 H 5.087781 7.157494 2.517923 5.648651 6.159714 41 H 4.208784 4.508560 4.934874 10.726435 4.582093 42 H 7.160711 6.261824 8.283992 14.935702 7.167762 43 H 6.743658 6.137937 7.447230 14.707748 7.019593 44 H 3.253560 3.964678 4.090117 10.980787 4.115315 45 H 2.502574 4.182252 2.757483 9.223700 3.735546 46 H 5.619890 6.927982 2.987944 9.629834 6.637206 47 H 6.623556 7.908473 3.466885 10.530177 7.726163 48 H 6.082411 6.931893 4.177896 11.320046 6.979335 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965328 2.520033 1.502987 2.479412 17 C 7.200647 4.781535 4.814415 3.912116 4.671187 18 C 6.653077 4.379667 4.269477 3.668593 4.344505 19 C 10.345571 8.967803 8.932331 8.917770 9.256028 20 C 7.362028 5.360789 5.283602 4.931354 5.474618 21 C 8.355227 6.404937 6.529030 6.143692 6.764601 22 C 9.231566 7.485500 7.596226 7.341413 7.878848 23 C 9.227463 7.676945 7.631443 7.540367 7.927116 24 C 8.336121 6.830743 6.599259 6.595192 6.865336 25 C 7.360773 5.630799 5.342876 5.233300 5.556219 26 C 3.298543 2.513519 1.523521 2.534445 2.996439 27 C 3.697010 3.578313 2.531584 3.620624 3.664303 28 C 4.367181 4.718799 3.806458 4.768362 4.659539 29 C 4.692718 5.077797 4.349494 5.121800 5.099155 30 C 4.379335 4.391189 3.847979 4.419978 4.640404 31 C 3.689191 3.108520 2.562030 3.122544 3.617472 32 H 3.127792 4.450580 5.212160 6.616901 7.616006 33 H 1.081251 2.861441 3.567817 4.866342 5.897118 34 H 4.331503 2.644311 1.922163 2.491938 3.088021 35 H 4.919495 2.741594 2.168123 1.093890 2.155003 36 H 8.121495 5.739920 5.873741 4.948481 5.670677 37 H 8.602713 6.557171 6.819699 6.309597 7.042938 38 H 10.072309 8.348299 8.559054 8.273625 8.858613 39 H 8.581084 7.288045 6.941259 7.071715 7.207656 40 H 6.804845 5.139546 4.623166 4.606739 4.782840 41 H 3.967099 3.815768 2.721548 3.861043 3.816137 42 H 5.525349 6.125504 5.433292 6.173158 6.064319 43 H 5.038028 5.072266 4.697020 5.094320 5.353669 44 H 2.734476 1.091648 2.187361 2.820474 4.229290 45 H 3.303463 1.091639 2.176962 2.726909 4.170089 46 H 6.042054 4.213963 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861898 4.238157 2.825151 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736402 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423042 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241378 5.755246 10.300164 6.765642 27 C 4.871231 7.236135 6.556593 10.540032 7.376695 28 C 6.125651 8.527967 7.909055 11.876575 8.756629 29 C 6.573433 8.982764 8.551637 12.922252 9.550058 30 C 5.866977 8.208800 7.960309 12.737007 9.094015 31 C 4.524784 6.846645 6.606911 11.493844 7.764302 32 H 6.732511 7.888363 6.999155 8.828239 7.084288 33 H 5.726787 7.628290 7.211465 11.266642 8.067326 34 H 2.451104 4.200382 3.185384 7.108880 3.792866 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213957 6.603451 2.937840 37 H 4.826420 2.740227 2.728120 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030346 2.683311 4.593830 2.150249 41 H 4.889460 7.136067 6.280206 9.778164 6.913796 42 H 7.638219 10.049856 9.628576 13.940959 10.620975 43 H 6.510790 8.766364 8.659658 13.628459 9.868003 44 H 3.388303 5.143713 5.011408 9.887127 6.131579 45 H 2.546028 3.913092 3.528341 8.131798 4.476687 46 H 2.764295 4.797985 4.187319 8.566619 5.081697 47 H 2.690422 4.481692 4.391620 9.421619 5.574944 48 H 3.434131 5.704589 5.400961 10.235592 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037598 9.080602 9.038034 7.930061 6.717721 27 C 8.707728 9.617752 9.376165 8.155202 7.068186 28 C 10.090597 11.001340 10.736286 9.493943 8.430753 29 C 10.847253 11.857697 11.719388 10.531994 9.387515 30 C 10.325627 11.435617 11.459812 10.366928 9.134055 31 C 8.970774 10.104165 10.188847 9.147707 7.883550 32 H 7.856353 8.302391 8.032845 7.270371 6.765224 33 H 9.090417 10.050064 10.099604 9.188379 8.133990 34 H 5.120950 6.012347 5.856928 4.738832 3.549827 35 H 6.800447 8.070159 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287653 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262538 9.057904 8.684975 7.412166 6.426449 42 H 11.924953 12.924543 12.757691 11.549907 10.427112 43 H 11.052804 12.215040 12.322642 11.275968 10.010498 44 H 7.097355 8.255520 8.567669 7.788487 6.551785 45 H 5.418698 6.521398 6.821671 6.100854 4.908233 46 H 6.437715 7.422974 7.300840 6.143238 4.914353 47 H 6.771939 7.925518 8.078731 7.113236 5.803314 48 H 7.827887 8.929391 8.929064 7.816120 6.534959 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649037 5.638977 6.474527 7.246104 7.254683 33 H 3.121878 3.604809 4.014629 4.035509 3.598846 34 H 3.194433 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993999 5.048543 4.095294 36 H 7.295115 8.312035 9.598533 10.022271 9.203343 37 H 8.338226 9.149177 10.518460 11.160995 10.515030 38 H 10.059381 10.641806 12.027396 12.854200 12.386082 39 H 8.155154 8.195953 9.481298 10.612250 10.588795 40 H 5.896986 6.131473 7.471932 8.478040 8.316509 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910842 4.965857 4.034613 45 H 3.459108 4.487517 5.711463 6.131350 5.425713 46 H 3.320582 3.653288 4.737905 5.443981 5.226279 47 H 4.006245 4.726044 5.640877 5.962961 5.409416 48 H 2.663619 3.188238 3.928230 4.239071 3.853191 31 32 33 34 35 31 C 0.000000 32 H 6.506825 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433169 4.951916 4.910485 0.000000 35 H 2.824019 7.117038 4.795809 3.492951 0.000000 36 H 7.843571 8.688680 8.556281 5.241776 5.201964 37 H 9.137490 8.315094 9.275446 5.649707 6.813027 38 H 11.038947 9.057765 10.896030 7.036250 8.940052 39 H 9.446143 7.324186 9.455360 5.024243 8.080819 40 H 7.124807 6.403507 7.536301 2.762066 5.623165 41 H 3.368414 5.283124 4.149016 3.165932 4.518270 42 H 3.389596 8.032570 4.802497 6.928984 6.056088 43 H 2.135099 8.047871 4.126000 6.554352 4.566536 44 H 2.794040 5.150830 2.702179 3.633597 2.572183 45 H 4.099029 4.582076 3.798095 2.546471 3.019067 46 H 4.247927 7.379911 6.214274 2.662286 3.061599 47 H 4.429264 8.570765 6.827298 3.900319 2.516914 48 H 3.068384 7.874466 5.718091 3.756732 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309154 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298198 4.957104 4.301408 0.000000 40 H 4.758647 4.297479 4.956860 2.475169 0.000000 41 H 8.213063 8.815032 10.103625 7.350898 5.444919 42 H 11.085365 12.244305 13.926232 11.589038 9.497607 43 H 9.711227 11.158577 13.134059 11.550441 9.235035 44 H 6.035345 7.109106 9.065095 8.302739 6.104954 45 H 4.819080 5.519186 7.341719 6.673090 4.592413 46 H 5.809590 6.874463 8.449167 6.369759 4.033477 47 H 5.372385 6.959678 8.856038 7.531699 5.145093 48 H 6.701133 8.108009 9.919668 8.081818 5.695778 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459622 5.965284 4.514082 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492365 6.400425 6.061846 4.762902 4.395576 47 H 4.894383 6.878344 5.989841 4.918714 4.817701 48 H 3.550520 5.137167 4.551636 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211989054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000020 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2810 2688. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000286 -0.000001109 -0.000000772 2 9 -0.000000027 -0.000000224 -0.000000193 3 9 0.000001051 0.000001351 0.000000493 4 8 0.000000444 0.000000275 -0.000000103 5 7 -0.000000877 0.000000439 0.000000355 6 7 -0.000000569 0.000000398 0.000000858 7 7 -0.000000848 0.000000767 0.000001223 8 7 -0.000000105 -0.000000298 -0.000000533 9 7 -0.000000295 -0.000000059 0.000000012 10 6 -0.000000767 0.000000691 0.000000993 11 6 -0.000000842 0.000000292 0.000000956 12 6 -0.000000298 -0.000000364 0.000000060 13 6 -0.000000162 0.000000570 0.000000034 14 6 0.000000315 -0.000000327 -0.000000475 15 6 0.000000815 -0.000000185 -0.000000494 16 6 0.000000377 -0.000000558 -0.000000417 17 6 -0.000000241 -0.000000908 -0.000000811 18 6 -0.000000115 -0.000000796 -0.000000331 19 6 -0.000000185 -0.000000254 0.000000049 20 6 -0.000000123 -0.000000558 -0.000000263 21 6 -0.000000434 -0.000000791 -0.000000599 22 6 -0.000000235 -0.000000789 -0.000000365 23 6 -0.000000325 -0.000000247 -0.000000069 24 6 -0.000000012 -0.000000016 -0.000000078 25 6 0.000000135 -0.000000195 -0.000000155 26 6 0.000000405 0.000000255 0.000000140 27 6 0.000000561 0.000000737 0.000000328 28 6 0.000000473 0.000001082 0.000000510 29 6 0.000000742 0.000000776 0.000000230 30 6 0.000000381 0.000000393 0.000000143 31 6 0.000000123 0.000000312 0.000000021 32 1 -0.000001017 0.000000864 0.000001286 33 1 -0.000000653 0.000000483 0.000000736 34 1 0.000000148 0.000000060 0.000000313 35 1 0.000000126 -0.000000484 -0.000000455 36 1 -0.000000290 -0.000001367 -0.000000852 37 1 -0.000000611 -0.000001086 -0.000000555 38 1 -0.000000631 -0.000000911 -0.000000364 39 1 0.000000257 0.000000254 0.000000100 40 1 0.000000281 0.000000068 -0.000000155 41 1 0.000000624 0.000000902 0.000000363 42 1 0.000000758 0.000001000 0.000000403 43 1 0.000000291 0.000000265 0.000000059 44 1 -0.000000532 -0.000000227 0.000000052 45 1 -0.000000609 -0.000000201 0.000000204 46 1 0.000000917 0.000000080 -0.000000511 47 1 0.000000903 -0.000000397 -0.000000859 48 1 0.000000962 0.000000039 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001367 RMS 0.000000567 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 0.000000059 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 85 DE= -5.00D-11 DEPred=-1.43D-11 R= 3.50D+00 Trust test= 3.50D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00264 0.00313 0.00365 0.00772 Eigenvalues --- 0.00909 0.00991 0.01400 0.01528 0.01655 Eigenvalues --- 0.01807 0.01889 0.02044 0.02078 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02195 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02255 0.02264 0.02272 0.02303 0.02405 Eigenvalues --- 0.02461 0.02498 0.02781 0.03161 0.04508 Eigenvalues --- 0.04730 0.04918 0.05178 0.05432 0.05569 Eigenvalues --- 0.05621 0.06043 0.06506 0.06903 0.07215 Eigenvalues --- 0.07772 0.08334 0.08893 0.09640 0.12693 Eigenvalues --- 0.14915 0.15510 0.15845 0.15929 0.15971 Eigenvalues --- 0.15985 0.16002 0.16006 0.16010 0.16012 Eigenvalues --- 0.16021 0.16132 0.16143 0.16854 0.18812 Eigenvalues --- 0.19317 0.19747 0.21359 0.21947 0.22053 Eigenvalues --- 0.22286 0.22974 0.23000 0.23566 0.23746 Eigenvalues --- 0.23910 0.24598 0.24673 0.24904 0.24971 Eigenvalues --- 0.25081 0.25166 0.25343 0.25861 0.26824 Eigenvalues --- 0.28189 0.29355 0.30356 0.30604 0.31810 Eigenvalues --- 0.33279 0.33670 0.34280 0.34458 0.34524 Eigenvalues --- 0.34634 0.34719 0.34806 0.35244 0.35346 Eigenvalues --- 0.35424 0.35471 0.35480 0.35507 0.35530 Eigenvalues --- 0.35783 0.35992 0.36096 0.36178 0.36947 Eigenvalues --- 0.39082 0.39743 0.41330 0.42324 0.42564 Eigenvalues --- 0.43234 0.44555 0.45562 0.45684 0.46684 Eigenvalues --- 0.46989 0.47099 0.47506 0.47759 0.47922 Eigenvalues --- 0.48202 0.48674 0.49807 0.50732 0.51612 Eigenvalues --- 0.53022 0.53910 0.54749 0.56239 0.59494 Eigenvalues --- 0.63554 0.65722 1.26643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.80503852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35786007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91967 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90431 -0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 -0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00001 0.00001 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D12 -3.10432 0.00000 0.00000 -0.00000 -0.00000 -3.10432 D13 0.04525 0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58357 0.00000 0.00000 0.00002 0.00002 -1.58355 D15 2.55360 0.00000 0.00000 0.00002 0.00002 2.55362 D16 0.51159 0.00000 0.00000 0.00002 0.00002 0.51161 D17 1.51153 0.00000 0.00000 0.00002 0.00002 1.51155 D18 -0.63448 0.00000 0.00000 0.00002 0.00002 -0.63446 D19 -2.67648 0.00000 0.00000 0.00002 0.00002 -2.67646 D20 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D24 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.13741 -0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00001 -0.00001 -3.12468 D28 0.01294 -0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D30 0.90107 0.00000 0.00000 0.00001 0.00001 0.90108 D31 3.01984 0.00000 0.00000 0.00001 0.00001 3.01985 D32 -1.15020 0.00000 0.00000 0.00001 0.00001 -1.15019 D33 3.03378 0.00000 0.00000 0.00000 0.00000 3.03379 D34 -1.13063 -0.00000 0.00000 0.00000 0.00000 -1.13063 D35 0.98251 0.00000 0.00000 0.00000 0.00000 0.98251 D36 -1.16052 -0.00000 0.00000 0.00000 0.00000 -1.16052 D37 0.95824 -0.00000 0.00000 0.00000 0.00000 0.95825 D38 3.07139 0.00000 0.00000 0.00000 0.00000 3.07139 D39 -1.04338 0.00000 0.00000 0.00001 0.00001 -1.04338 D40 1.08498 0.00000 0.00000 0.00000 0.00000 1.08499 D41 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13419 D42 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D43 -1.02970 0.00000 0.00000 0.00000 0.00000 -1.02970 D44 1.03430 -0.00000 0.00000 0.00000 0.00000 1.03431 D45 1.01971 0.00000 0.00000 0.00000 0.00000 1.01971 D46 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D47 -1.07110 -0.00000 0.00000 0.00000 0.00000 -1.07110 D48 -0.01879 -0.00000 0.00000 -0.00000 -0.00000 -0.01880 D49 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D50 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06341 D51 -1.05967 0.00000 0.00000 -0.00000 -0.00000 -1.05967 D52 -2.11628 -0.00000 0.00000 -0.00000 -0.00000 -2.11628 D53 1.04382 -0.00000 0.00000 -0.00000 -0.00000 1.04382 D54 1.00294 -0.00000 0.00000 0.00000 0.00000 1.00295 D55 3.09919 -0.00000 0.00000 0.00000 0.00000 3.09920 D56 -1.09085 -0.00000 0.00000 0.00000 0.00000 -1.09085 D57 -1.13508 0.00000 0.00000 0.00000 0.00000 -1.13508 D58 0.96117 0.00000 0.00000 0.00001 0.00001 0.96117 D59 3.05431 0.00000 0.00000 0.00000 0.00000 3.05432 D60 3.08216 -0.00000 0.00000 0.00000 0.00000 3.08216 D61 -1.10478 0.00000 0.00000 0.00000 0.00000 -1.10477 D62 0.98836 0.00000 0.00000 0.00000 0.00000 0.98837 D63 2.35944 -0.00000 0.00000 -0.00002 -0.00002 2.35942 D64 -0.80837 -0.00000 0.00000 -0.00001 -0.00001 -0.80839 D65 -1.77614 -0.00000 0.00000 -0.00002 -0.00002 -1.77615 D66 1.33924 -0.00000 0.00000 -0.00001 -0.00001 1.33922 D67 0.29866 -0.00000 0.00000 -0.00002 -0.00002 0.29864 D68 -2.86916 -0.00000 0.00000 -0.00001 -0.00001 -2.86917 D69 -0.01265 0.00000 0.00000 0.00000 0.00000 -0.01265 D70 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D71 3.10251 0.00000 0.00000 -0.00000 -0.00000 3.10250 D72 -0.02254 -0.00000 0.00000 -0.00000 -0.00000 -0.02255 D73 2.87329 -0.00000 0.00000 -0.00004 -0.00004 2.87325 D74 -0.27076 -0.00000 0.00000 -0.00004 -0.00004 -0.27080 D75 -0.28569 -0.00000 0.00000 -0.00004 -0.00004 -0.28573 D76 2.85345 -0.00000 0.00000 -0.00004 -0.00004 2.85341 D77 3.12776 0.00000 0.00000 -0.00000 -0.00000 3.12776 D78 -0.03376 -0.00000 0.00000 -0.00000 -0.00000 -0.03377 D79 -0.01140 0.00000 0.00000 -0.00000 -0.00000 -0.01140 D80 3.11026 -0.00000 0.00000 -0.00000 -0.00000 3.11026 D81 -3.13085 0.00000 0.00000 0.00000 0.00000 -3.13085 D82 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D83 0.00834 0.00000 0.00000 0.00000 0.00000 0.00834 D84 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12462 0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.704659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972969 6.685674 2 9 0 -2.018490 10.802725 2.800188 3 9 0 2.366579 9.395220 -0.054845 4 8 0 1.083378 8.432580 4.455567 5 7 0 1.115330 11.190452 5.099051 6 7 0 2.097018 10.918155 5.982094 7 7 0 2.730043 12.575653 4.579132 8 7 0 -0.484681 7.382119 6.489046 9 7 0 3.758508 4.215858 11.982159 10 6 0 3.039209 11.773544 5.629288 11 6 0 1.511140 12.175295 4.271203 12 6 0 -0.112706 10.433346 5.106644 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349036 8.335052 4.371638 15 6 0 -1.352169 7.108864 3.451825 16 6 0 -1.469123 7.889810 5.802130 17 6 0 -2.181893 7.279907 8.045555 18 6 0 -0.861539 7.036549 7.767930 19 6 0 2.977798 4.698283 11.269391 20 6 0 0.125556 6.445498 8.681325 21 6 0 -0.111894 6.374194 10.061048 22 6 0 0.817386 5.800586 10.912231 23 6 0 2.015280 5.290109 10.393831 24 6 0 2.267854 5.364703 9.018327 25 6 0 1.329319 5.937628 8.175088 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173933 9.306749 1.963452 28 6 0 1.281483 9.742304 0.651787 29 6 0 0.308411 10.522353 0.047123 30 6 0 -0.810994 10.873871 0.793772 31 6 0 -0.916155 10.437337 2.103754 32 1 0 3.982965 11.823869 6.155259 33 1 0 0.886128 12.564634 3.479446 34 1 0 0.931541 8.013624 5.323169 35 1 0 -2.212458 8.963225 4.133945 36 1 0 -2.731944 7.071864 8.951965 37 1 0 -1.024007 6.787126 10.479760 38 1 0 0.627649 5.752027 11.979099 39 1 0 3.196188 4.971133 8.618308 40 1 0 1.519935 5.990323 7.109036 41 1 0 1.954616 8.701583 2.407152 42 1 0 0.428277 10.844593 -0.981049 43 1 0 -1.604696 11.481725 0.373490 44 1 0 -0.937383 11.088953 4.820665 45 1 0 -0.265810 10.108329 6.137469 46 1 0 -0.463404 6.500618 3.634182 47 1 0 -2.239514 6.496781 3.633177 48 1 0 -1.354675 7.415212 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898398 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240219 4.787180 0.000000 5 N 5.430683 3.905884 5.599207 2.832129 0.000000 6 N 5.895803 5.203389 6.231904 3.088015 1.348193 7 N 7.617019 5.371823 5.632140 4.460026 2.190068 8 N 2.554162 5.259352 7.416520 2.774404 4.358385 9 N 9.345094 12.691301 13.177736 9.032533 10.149312 10 C 7.181371 5.875936 6.198243 4.045360 2.079053 11 C 6.595161 4.062773 5.212991 3.771590 1.346074 12 C 4.082152 3.014663 5.819409 2.420244 1.442685 13 C 4.030377 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714199 3.809622 5.599397 2.948154 5.045916 16 C 1.736539 4.218831 7.161216 2.936511 4.250642 17 C 1.714008 6.320667 9.527834 4.987852 5.903044 18 C 2.541483 6.340432 8.785208 4.086975 5.318443 19 C 8.186117 11.573872 12.274898 7.997625 9.148232 20 C 3.980877 7.626934 9.489135 4.766859 6.027182 21 C 4.697982 8.715910 10.844387 6.089914 7.023093 22 C 6.071661 9.943281 11.644662 6.977583 7.933000 23 C 6.761598 10.213895 11.231659 6.782812 7.978637 24 C 6.292321 9.306453 9.928608 5.624378 7.115363 25 C 4.977391 7.985396 8.986804 4.485545 6.090973 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642537 3.658381 28 C 7.585747 4.077983 1.340607 4.027824 4.680053 29 C 7.827121 3.615584 2.348804 4.939848 5.159404 30 C 6.910542 2.342822 3.606040 4.791377 4.727196 31 C 5.590318 1.354131 4.064713 3.680789 3.696745 32 H 7.958652 6.951022 6.861226 4.774663 3.120917 33 H 6.794823 3.464466 4.972739 4.250364 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190022 35 H 2.837851 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229986 10.607334 6.051928 6.827095 37 H 4.422244 8.722951 11.369966 6.590865 7.274481 38 H 6.770293 10.805739 12.693011 7.999787 8.783471 39 H 7.118045 9.749403 9.771611 5.811540 7.442787 40 H 4.918924 7.365178 7.976924 3.632644 5.589731 41 H 6.558010 4.511634 2.590806 2.242191 3.761009 42 H 8.860999 4.504017 2.591438 5.983624 6.128562 43 H 7.348244 2.553650 4.506439 5.760762 5.460248 44 H 4.157615 2.309339 6.128253 3.357542 2.073989 45 H 3.482600 3.832951 6.766294 2.730795 2.038835 46 H 4.209663 4.649943 5.476901 2.607621 5.160696 47 H 3.466775 4.391341 6.574081 3.932588 5.952672 48 H 4.608276 3.474731 4.879401 3.345545 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407462 6.399611 0.000000 9 N 9.147793 11.213774 7.629165 0.000000 10 C 1.320563 1.357126 5.695753 9.899242 0.000000 11 C 2.202454 1.319406 5.645942 11.307615 2.083457 12 C 2.425765 3.598468 3.370368 10.045704 3.464658 13 C 3.299295 4.400740 2.971883 10.016487 4.284943 14 C 4.597965 5.887668 2.477622 10.048622 5.715033 15 C 5.727988 6.915277 3.170476 10.356404 6.766446 16 C 4.681947 6.409825 1.303353 8.889253 5.953010 17 C 5.983627 8.011750 2.305145 7.757165 7.300070 18 C 5.197032 7.331410 1.377311 6.860092 6.498365 19 C 8.210852 10.337984 6.484091 1.162016 9.048417 20 C 5.583651 7.822412 2.460840 5.391210 6.796497 21 C 6.493438 8.751349 3.730158 4.830020 7.663089 22 C 7.220334 9.469316 4.874545 3.508034 8.277815 23 C 7.151573 9.348838 5.086615 2.591456 8.110748 24 C 6.331565 8.480441 4.247785 3.510868 7.290666 25 C 5.495837 7.678301 2.867035 4.833140 6.592627 26 C 4.047789 4.375077 4.429345 11.356324 4.673514 27 C 4.426985 4.466430 5.190010 11.531335 4.796112 28 C 5.519049 5.054724 6.539374 12.847358 5.656064 29 C 6.211253 5.533484 7.210301 13.932700 6.339030 30 C 5.947873 5.455636 6.688420 13.798170 6.246255 31 C 4.934767 4.898434 5.362025 12.575459 5.464408 32 H 2.099310 2.149225 6.308757 9.585666 1.081598 33 H 3.231160 2.146963 6.147786 12.257600 3.143788 34 H 3.198253 4.959870 1.940039 8.170491 4.321224 35 H 5.080255 6.138089 3.321387 10.944606 6.141168 36 H 6.850764 8.902060 3.348495 7.711343 8.151821 37 H 6.858221 9.078401 4.070711 5.633921 8.056126 38 H 8.050589 10.283066 5.833965 3.487421 9.077135 39 H 6.597338 8.623281 4.888293 3.493156 7.431802 40 H 5.087883 7.157608 2.517930 5.648651 6.159829 41 H 4.208762 4.508570 4.934877 10.726440 4.582079 42 H 7.160689 6.261813 8.283993 14.935707 7.167738 43 H 6.743644 6.137920 7.447230 14.707752 7.019574 44 H 3.253564 3.964673 4.090116 10.980793 4.115315 45 H 2.502582 4.182253 2.757486 9.223706 3.735551 46 H 5.619883 6.927993 2.987934 9.629818 6.637206 47 H 6.623554 7.908477 3.466879 10.530165 7.726163 48 H 6.082400 6.931894 4.177890 11.320033 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965323 2.520032 1.502987 2.479412 17 C 7.200629 4.781518 4.814409 3.912116 4.671194 18 C 6.653076 4.379660 4.269475 3.668592 4.344504 19 C 10.345600 8.967810 8.932335 8.917768 9.256017 20 C 7.362037 5.360787 5.283602 4.931353 5.474613 21 C 8.355198 6.404907 6.529014 6.143686 6.764603 22 C 9.231548 7.485478 7.596213 7.341408 7.878846 23 C 9.227487 7.676949 7.631446 7.540366 7.927107 24 C 8.336184 6.830773 6.599277 6.595194 6.865319 25 C 7.360833 5.630831 5.342896 5.233304 5.556202 26 C 3.298549 2.513518 1.523521 2.534446 2.996442 27 C 3.697023 3.578312 2.531584 3.620625 3.664307 28 C 4.367191 4.718798 3.806458 4.768362 4.659544 29 C 4.692720 5.077796 4.349494 5.121801 5.099160 30 C 4.379331 4.391188 3.847979 4.419979 4.640409 31 C 3.689187 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212156 6.616902 7.616002 33 H 1.081251 2.861439 3.567830 4.866347 5.897132 34 H 4.331521 2.644312 1.922165 2.491939 3.088017 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121472 5.739901 5.873735 4.948482 5.670686 37 H 8.602647 6.557116 6.819668 6.309587 7.042945 38 H 10.072268 8.348263 8.559033 8.273619 8.858616 39 H 8.581181 7.288095 6.941290 7.071720 7.207634 40 H 6.804944 5.139606 4.623205 4.606746 4.782814 41 H 3.967118 3.815767 2.721549 3.861045 3.816140 42 H 5.525351 6.125503 5.433292 6.173159 6.064325 43 H 5.038019 5.072266 4.697019 5.094320 5.353674 44 H 2.734468 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042068 4.213963 2.776885 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300168 6.765642 27 C 4.871232 7.236134 6.556594 10.540037 7.376697 28 C 6.125651 8.527965 7.909056 11.876580 8.756630 29 C 6.573433 8.982761 8.551636 12.922257 9.550059 30 C 5.866976 8.208794 7.960307 12.737010 9.094014 31 C 4.524782 6.846639 6.606908 11.493847 7.764301 32 H 6.732518 7.888364 6.999169 8.828289 7.084313 33 H 5.726784 7.628267 7.211461 11.266668 8.067331 34 H 2.451106 4.200380 3.185384 7.108883 3.792867 35 H 2.118397 4.258543 4.329309 9.800157 5.699467 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826414 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674021 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778169 6.913799 42 H 7.638219 10.049854 9.628575 13.940964 10.620976 43 H 6.510788 8.766357 8.659655 13.628463 9.868002 44 H 3.388294 5.143690 5.011397 9.887131 6.131574 45 H 2.546025 3.913073 3.528333 8.131803 4.476684 46 H 2.764294 4.797990 4.187316 8.566604 5.081689 47 H 2.690425 4.481706 4.391623 9.421608 5.574942 48 H 3.434131 5.704596 5.400959 10.235579 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038037 7.930079 6.717740 27 C 8.707714 9.617741 9.376168 8.155222 7.068206 28 C 10.090583 11.001330 10.736290 9.493962 8.430772 29 C 10.847239 11.857686 11.719392 10.532012 9.387533 30 C 10.325611 11.435605 11.459815 10.366945 9.134072 31 C 8.970758 10.104153 10.188849 9.147724 7.883567 32 H 7.856337 8.302386 8.032889 7.270460 6.765307 33 H 9.090385 10.050043 10.099625 9.188437 8.134045 34 H 5.120936 6.012336 5.856931 4.738851 3.549849 35 H 6.800442 8.070155 8.399507 7.541866 6.166787 36 H 2.929415 4.249298 5.271600 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262526 9.057894 8.684980 7.412187 6.426471 42 H 11.924939 12.924532 12.757694 11.549924 10.427129 43 H 11.052788 12.215027 12.322644 11.275983 10.010514 44 H 7.097323 8.255496 8.567670 7.788513 6.551811 45 H 5.418666 6.521374 6.821674 6.100884 4.908266 46 H 6.437714 7.422969 7.300826 6.143215 4.914331 47 H 6.771951 7.925526 8.078723 7.113213 5.803290 48 H 7.827886 8.929388 8.929053 7.816103 6.534944 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649022 5.638954 6.474498 7.246076 7.254660 33 H 3.121898 3.604843 4.014662 4.035531 3.598855 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338196 9.149150 10.518433 11.160967 10.515001 38 H 10.059361 10.641787 12.027377 12.854181 12.386061 39 H 8.155185 8.195986 9.481331 10.612281 10.588824 40 H 5.897022 6.131511 7.471967 8.478072 8.316540 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320589 3.653297 4.737915 5.443992 5.226288 47 H 4.006246 4.726046 5.640880 5.962964 5.409418 48 H 2.663621 3.188238 3.928232 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506808 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951922 4.910506 0.000000 35 H 2.824019 7.117040 4.795806 3.492953 0.000000 36 H 7.843564 8.688678 8.556251 5.241774 5.201964 37 H 9.137459 8.315039 9.275377 5.649681 6.813017 38 H 11.038926 9.057733 10.895987 7.036233 8.940047 39 H 9.446172 7.324318 9.455450 5.024273 8.080827 40 H 7.124839 6.403630 7.536392 2.762115 5.623173 41 H 3.368415 5.283103 4.149053 3.165932 4.518271 42 H 3.389596 8.032539 4.802519 6.928984 6.056087 43 H 2.135099 8.047849 4.125998 6.554353 4.566534 44 H 2.794041 5.150831 2.702165 3.633597 2.572182 45 H 4.099031 4.582083 3.798089 2.546473 3.019074 46 H 4.247935 7.379908 6.214296 2.662280 3.061599 47 H 4.429266 8.570765 6.827307 3.900317 2.516912 48 H 3.068390 7.874454 5.718108 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309174 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298186 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815007 10.103607 7.350933 5.444961 42 H 11.085362 12.244277 13.926213 11.589069 9.497639 43 H 9.711220 11.158547 13.134038 11.550468 9.235064 44 H 6.035320 7.109049 9.065057 8.302784 6.105004 45 H 4.819059 5.519126 7.341681 6.673139 4.592473 46 H 5.809597 6.874468 8.449167 6.369729 4.033441 47 H 5.372403 6.959703 8.856053 7.531665 5.145051 48 H 6.701142 8.108013 9.919667 8.081797 5.695755 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965285 4.514083 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492373 6.400435 6.061855 4.762900 4.395574 47 H 4.894386 6.878347 5.989843 4.918711 4.817703 48 H 3.550517 5.137171 4.551643 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210193257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000020 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3136 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1281 220. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000070 -0.000001072 -0.000000733 2 9 -0.000000051 -0.000000205 -0.000000161 3 9 0.000000912 0.000001389 0.000000585 4 8 0.000000315 0.000000445 -0.000000028 5 7 -0.000000697 0.000000167 0.000000732 6 7 -0.000000797 0.000000418 0.000000702 7 7 -0.000000742 0.000000702 0.000001222 8 7 0.000000090 -0.000000349 -0.000000413 9 7 -0.000000278 -0.000000082 0.000000055 10 6 -0.000000917 0.000000787 0.000001001 11 6 -0.000000684 0.000000464 0.000000759 12 6 -0.000000345 0.000000011 0.000000172 13 6 0.000000093 0.000000021 0.000000005 14 6 0.000000287 -0.000000318 -0.000000426 15 6 0.000000757 -0.000000130 -0.000000552 16 6 0.000000046 -0.000000535 -0.000000449 17 6 -0.000000259 -0.000001061 -0.000000775 18 6 -0.000000105 -0.000000668 -0.000000402 19 6 -0.000000167 -0.000000224 0.000000026 20 6 -0.000000124 -0.000000547 -0.000000393 21 6 -0.000000433 -0.000000846 -0.000000420 22 6 -0.000000519 -0.000000689 -0.000000316 23 6 -0.000000169 -0.000000336 -0.000000121 24 6 0.000000104 -0.000000032 -0.000000073 25 6 0.000000058 -0.000000087 -0.000000217 26 6 0.000000302 0.000000325 0.000000108 27 6 0.000000520 0.000000758 0.000000333 28 6 0.000000750 0.000000985 0.000000338 29 6 0.000000641 0.000000802 0.000000319 30 6 0.000000350 0.000000419 0.000000154 31 6 0.000000215 0.000000208 -0.000000009 32 1 -0.000001044 0.000000845 0.000001273 33 1 -0.000000686 0.000000471 0.000000693 34 1 0.000000110 0.000000120 0.000000182 35 1 0.000000180 -0.000000441 -0.000000465 36 1 -0.000000374 -0.000001328 -0.000000899 37 1 -0.000000604 -0.000001155 -0.000000554 38 1 -0.000000658 -0.000000935 -0.000000357 39 1 0.000000279 0.000000280 0.000000063 40 1 0.000000338 0.000000056 -0.000000130 41 1 0.000000600 0.000000885 0.000000390 42 1 0.000000766 0.000001013 0.000000368 43 1 0.000000306 0.000000271 0.000000032 44 1 -0.000000570 -0.000000230 0.000000144 45 1 -0.000000546 -0.000000278 0.000000113 46 1 0.000000940 0.000000077 -0.000000479 47 1 0.000000937 -0.000000401 -0.000000868 48 1 0.000000941 0.000000028 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000560 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 0.000000033 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 86 DE= -2.05D-11 DEPred=-1.70D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00280 0.00304 0.00362 0.00771 Eigenvalues --- 0.00899 0.00994 0.01377 0.01539 0.01653 Eigenvalues --- 0.01806 0.01889 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02186 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02303 0.02406 Eigenvalues --- 0.02447 0.02495 0.02781 0.03152 0.04439 Eigenvalues --- 0.04715 0.04877 0.05184 0.05444 0.05569 Eigenvalues --- 0.05619 0.06064 0.06519 0.06915 0.07329 Eigenvalues --- 0.07815 0.08335 0.08888 0.09631 0.12699 Eigenvalues --- 0.14918 0.15525 0.15798 0.15929 0.15980 Eigenvalues --- 0.15983 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16023 0.16131 0.16138 0.16843 0.18860 Eigenvalues --- 0.19309 0.19799 0.21351 0.21743 0.21983 Eigenvalues --- 0.22276 0.22972 0.23010 0.23555 0.23744 Eigenvalues --- 0.23901 0.24519 0.24699 0.24917 0.24969 Eigenvalues --- 0.25085 0.25137 0.25358 0.25860 0.26761 Eigenvalues --- 0.28129 0.29353 0.30374 0.30609 0.31840 Eigenvalues --- 0.33318 0.33596 0.34259 0.34465 0.34524 Eigenvalues --- 0.34614 0.34719 0.34805 0.35283 0.35347 Eigenvalues --- 0.35424 0.35470 0.35482 0.35508 0.35532 Eigenvalues --- 0.35782 0.35992 0.36108 0.36196 0.36948 Eigenvalues --- 0.39084 0.39741 0.41304 0.42296 0.42546 Eigenvalues --- 0.43138 0.44481 0.45275 0.45569 0.46699 Eigenvalues --- 0.46990 0.47096 0.47550 0.47757 0.47978 Eigenvalues --- 0.48204 0.48778 0.49748 0.50966 0.51296 Eigenvalues --- 0.53015 0.53901 0.54751 0.56268 0.59480 Eigenvalues --- 0.63604 0.65727 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.37864878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30796434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 -0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00001 -0.00001 3.11787 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13880 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0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 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 0.000030 0.000004 NO Predicted change in Energy=-1.317792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972958 6.685673 2 9 0 -2.018489 10.802734 2.800190 3 9 0 2.366566 9.395204 -0.054852 4 8 0 1.083372 8.432579 4.455565 5 7 0 1.115341 11.190444 5.099052 6 7 0 2.097016 10.918149 5.982111 7 7 0 2.730077 12.575619 4.579132 8 7 0 -0.484684 7.382129 6.489050 9 7 0 3.758521 4.215884 11.982160 10 6 0 3.039221 11.773523 5.629304 11 6 0 1.511173 12.175270 4.271194 12 6 0 -0.112702 10.433350 5.106642 13 6 0 -0.057034 9.194296 4.172750 14 6 0 -1.349043 8.335061 4.371641 15 6 0 -1.352186 7.108874 3.451826 16 6 0 -1.469128 7.889815 5.802132 17 6 0 -2.181899 7.279893 8.045552 18 6 0 -0.861543 7.036548 7.767931 19 6 0 2.977808 4.698304 11.269392 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111915 6.374152 10.061043 22 6 0 0.817369 5.800550 10.912226 23 6 0 2.015287 5.290124 10.393831 24 6 0 2.267880 5.364762 9.018333 25 6 0 1.329341 5.937681 8.175095 26 6 0 0.056483 9.651384 2.723853 27 6 0 1.173924 9.306741 1.963448 28 6 0 1.281474 9.742294 0.651782 29 6 0 0.308404 10.522348 0.047120 30 6 0 -0.810997 10.873872 0.793770 31 6 0 -0.916158 10.437340 2.103753 32 1 0 3.982971 11.823844 6.155285 33 1 0 0.886175 12.564605 3.479424 34 1 0 0.931534 8.013625 5.323168 35 1 0 -2.212462 8.963239 4.133953 36 1 0 -2.731953 7.071844 8.951959 37 1 0 -1.024048 6.787043 10.479752 38 1 0 0.627615 5.751956 11.979088 39 1 0 3.196233 4.971230 8.618318 40 1 0 1.519974 5.990408 7.109047 41 1 0 1.954605 8.701572 2.407147 42 1 0 0.428269 10.844586 -0.981053 43 1 0 -1.604697 11.481730 0.373489 44 1 0 -0.937373 11.088964 4.820662 45 1 0 -0.265810 10.108335 6.137466 46 1 0 -0.463422 6.500625 3.634176 47 1 0 -2.239531 6.496794 3.633182 48 1 0 -1.354698 7.415224 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641970 4.240218 4.787180 0.000000 5 N 5.430699 3.905891 5.599212 2.832123 0.000000 6 N 5.895808 5.203396 6.231928 3.088021 1.348192 7 N 7.617035 5.371837 5.632139 4.460010 2.190068 8 N 2.554161 5.259352 7.416518 2.774401 4.358375 9 N 9.345096 12.691297 13.177729 9.032528 10.149289 10 C 7.181379 5.875946 6.198265 4.045357 2.079052 11 C 6.595183 4.062785 5.212977 3.771571 1.346074 12 C 4.082169 3.014663 5.819410 2.420244 1.442685 13 C 4.030383 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001171 5.875669 2.435816 3.841293 15 C 3.714188 3.809618 5.599393 2.948157 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250642 17 C 1.714008 6.320676 9.527834 4.987854 5.903056 18 C 2.541483 6.340436 8.785207 4.086975 5.318443 19 C 8.186118 11.573869 12.274892 7.997620 9.148211 20 C 3.980877 7.626936 9.489133 4.766858 6.027174 21 C 4.697981 8.715926 10.844397 6.089927 7.023118 22 C 6.071660 9.943293 11.644669 6.977593 7.933015 23 C 6.761599 10.213893 11.231654 6.782808 7.978619 24 C 6.292323 9.306440 9.928589 5.624359 7.115313 25 C 4.977393 7.985382 8.986786 4.485523 6.090924 26 C 5.255762 2.374225 3.622611 2.353468 3.021830 27 C 6.417353 3.623484 2.346008 2.642538 3.658385 28 C 7.585749 4.077983 1.340607 4.027824 4.680059 29 C 7.827124 3.615584 2.348804 4.939848 5.159411 30 C 6.910548 2.342822 3.606040 4.791377 4.727203 31 C 5.590325 1.354131 4.064713 3.680789 3.696751 32 H 7.958655 6.951033 6.861258 4.774663 3.120917 33 H 6.794851 3.464480 4.972701 4.250339 2.136359 34 H 4.125040 4.779873 5.735083 0.975352 3.190014 35 H 2.837853 2.280415 6.220946 3.353738 4.118996 36 H 2.449669 7.229996 10.607334 6.051931 6.827110 37 H 4.422243 8.722979 11.369988 6.590890 7.274535 38 H 6.770291 10.805758 12.693026 7.999803 8.783503 39 H 7.118047 9.749379 9.771579 5.811508 7.442712 40 H 4.918929 7.365152 7.976892 3.632601 5.589650 41 H 6.558010 4.511634 2.590806 2.242190 3.761010 42 H 8.861002 4.504017 2.591438 5.983624 6.128569 43 H 7.348252 2.553651 4.506439 5.760762 5.460256 44 H 4.157641 2.309340 6.128251 3.357542 2.073990 45 H 3.482616 3.832948 6.766296 2.730795 2.038834 46 H 4.209654 4.649937 5.476891 2.607623 5.160694 47 H 3.466757 4.391339 6.574078 3.932590 5.952672 48 H 4.608265 3.474724 4.879402 3.345552 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407447 6.399594 0.000000 9 N 9.147762 11.213728 7.629165 0.000000 10 C 1.320563 1.357126 5.695735 9.899196 0.000000 11 C 2.202454 1.319406 5.645930 11.307582 2.083457 12 C 2.425764 3.598469 3.370366 10.045696 3.464658 13 C 3.299301 4.400736 2.971881 10.016483 4.284945 14 C 4.597965 5.887666 2.477623 10.048624 5.715032 15 C 5.727993 6.915272 3.170482 10.356415 6.766447 16 C 4.681942 6.409821 1.303354 8.889253 5.953004 17 C 5.983628 8.011760 2.305145 7.757166 7.300072 18 C 5.197023 7.331403 1.377311 6.860093 6.498354 19 C 8.210822 10.337942 6.484091 1.162016 9.048374 20 C 5.583635 7.822395 2.460840 5.391211 6.796476 21 C 6.493456 8.751369 3.730162 4.830020 7.663104 22 C 7.220342 9.469324 4.874548 3.508034 8.277819 23 C 7.151547 9.348802 5.086616 2.591456 8.110710 24 C 6.331504 8.480366 4.247782 3.510869 7.290590 25 C 5.495777 7.678231 2.867031 4.833140 6.592555 26 C 4.047803 4.375079 4.429343 11.356319 4.673526 27 C 4.427006 4.466428 5.190007 11.531329 4.796127 28 C 5.519072 5.054727 6.539372 12.847352 5.656084 29 C 6.211273 5.533494 7.210300 13.932695 6.339052 30 C 5.947889 5.455650 6.688419 13.798165 6.246274 31 C 4.934780 4.898445 5.362025 12.575455 5.464422 32 H 2.099309 2.149225 6.308737 9.585610 1.081598 33 H 3.231160 2.146964 6.147776 12.257571 3.143788 34 H 3.198251 4.959852 1.940036 8.170488 4.321214 35 H 5.080252 6.138091 3.321386 10.944605 6.141167 36 H 6.850766 8.902075 3.348495 7.711348 8.151826 37 H 6.858269 9.078457 4.070718 5.633920 8.056176 38 H 8.050616 10.283097 5.833969 3.487420 9.077162 39 H 6.597250 8.623170 4.888288 3.493158 7.431691 40 H 5.087788 7.157502 2.517923 5.648651 6.159721 41 H 4.208783 4.508560 4.934874 10.726434 4.582091 42 H 7.160711 6.261825 8.283992 14.935701 7.167762 43 H 6.743659 6.137938 7.447230 14.707748 7.019594 44 H 3.253561 3.964678 4.090118 10.980788 4.115315 45 H 2.502575 4.182252 2.757483 9.223701 3.735546 46 H 5.619889 6.927982 2.987943 9.629833 6.637205 47 H 6.623555 7.908473 3.466884 10.530176 7.726163 48 H 6.082410 6.931893 4.177896 11.320045 6.979334 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965328 2.520033 1.502987 2.479412 17 C 7.200645 4.781533 4.814414 3.912116 4.671187 18 C 6.653076 4.379667 4.269477 3.668593 4.344505 19 C 10.345570 8.967803 8.932331 8.917769 9.256027 20 C 7.362027 5.360789 5.283602 4.931354 5.474618 21 C 8.355223 6.404934 6.529029 6.143692 6.764602 22 C 9.231562 7.485497 7.596224 7.341412 7.878848 23 C 9.227462 7.676945 7.631443 7.540367 7.927116 24 C 8.336124 6.830746 6.599260 6.595192 6.865334 25 C 7.360776 5.630802 5.342878 5.233301 5.556217 26 C 3.298544 2.513519 1.523521 2.534445 2.996439 27 C 3.697010 3.578312 2.531584 3.620624 3.664304 28 C 4.367182 4.718799 3.806458 4.768362 4.659540 29 C 4.692719 5.077796 4.349494 5.121800 5.099156 30 C 4.379337 4.391189 3.847979 4.419979 4.640404 31 C 3.689192 3.108520 2.562030 3.122544 3.617472 32 H 3.127792 4.450580 5.212160 6.616900 7.616005 33 H 1.081251 2.861441 3.567818 4.866343 5.897120 34 H 4.331503 2.644311 1.922164 2.491938 3.088021 35 H 4.919495 2.741594 2.168123 1.093890 2.155003 36 H 8.121493 5.739918 5.873741 4.948482 5.670678 37 H 8.602705 6.557165 6.819696 6.309596 7.042939 38 H 10.072303 8.348296 8.559052 8.273625 8.858614 39 H 8.581090 7.288050 6.941261 7.071715 7.207654 40 H 6.804852 5.139552 4.623169 4.606740 4.782838 41 H 3.967100 3.815767 2.721548 3.861043 3.816138 42 H 5.525350 6.125503 5.433292 6.173158 6.064320 43 H 5.038030 5.072266 4.697020 5.094320 5.353670 44 H 2.734475 1.091648 2.187361 2.820474 4.229290 45 H 3.303463 1.091639 2.176962 2.726909 4.170089 46 H 6.042054 4.213963 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423042 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241378 5.755246 10.300163 6.765642 27 C 4.871232 7.236135 6.556593 10.540032 7.376695 28 C 6.125651 8.527966 7.909055 11.876575 8.756629 29 C 6.573433 8.982764 8.551637 12.922252 9.550058 30 C 5.866977 8.208800 7.960309 12.737006 9.094015 31 C 4.524784 6.846645 6.606911 11.493843 7.764302 32 H 6.732510 7.888360 6.999153 8.828236 7.084286 33 H 5.726787 7.628289 7.211464 11.266642 8.067325 34 H 2.451104 4.200381 3.185383 7.108879 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826420 2.740228 2.728120 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593831 2.150249 41 H 4.889460 7.136067 6.280206 9.778163 6.913796 42 H 7.638219 10.049856 9.628576 13.940958 10.620975 43 H 6.510790 8.766364 8.659658 13.628459 9.868003 44 H 3.388303 5.143713 5.011408 9.887127 6.131580 45 H 2.546027 3.913090 3.528340 8.131799 4.476687 46 H 2.764295 4.797986 4.187319 8.566618 5.081697 47 H 2.690422 4.481693 4.391620 9.421618 5.574944 48 H 3.434131 5.704589 5.400961 10.235591 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037596 9.080601 9.038034 7.930062 6.717722 27 C 8.707726 9.617750 9.376164 8.155203 7.068187 28 C 10.090595 11.001338 10.736285 9.493944 8.430754 29 C 10.847251 11.857696 11.719388 10.531995 9.387516 30 C 10.325625 11.435616 11.459812 10.366929 9.134056 31 C 8.970773 10.104164 10.188847 9.147708 7.883552 32 H 7.856347 8.302385 8.032842 7.270373 6.765227 33 H 9.090413 10.050060 10.099604 9.188382 8.133993 34 H 5.120949 6.012345 5.856928 4.738834 3.549828 35 H 6.800446 8.070159 8.399507 7.541862 6.166782 36 H 2.929410 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262536 9.057902 8.684974 7.412167 6.426450 42 H 11.924951 12.924541 12.757690 11.549907 10.427113 43 H 11.052802 12.215038 12.322642 11.275969 10.010500 44 H 7.097353 8.255518 8.567669 7.788490 6.551788 45 H 5.418695 6.521396 6.821671 6.100858 4.908237 46 H 6.437715 7.422974 7.300839 6.143236 4.914351 47 H 6.771941 7.925520 8.078731 7.113234 5.803312 48 H 7.827887 8.929391 8.929063 7.816118 6.534958 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649037 5.638976 6.474526 7.246104 7.254683 33 H 3.121880 3.604810 4.014630 4.035511 3.598848 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295115 8.312035 9.598533 10.022271 9.203343 37 H 8.338223 9.149174 10.518457 11.160992 10.515027 38 H 10.059379 10.641804 12.027394 12.854198 12.386079 39 H 8.155157 8.195955 9.481300 10.612252 10.588797 40 H 5.896989 6.131476 7.471935 8.478042 8.316512 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910841 4.965856 4.034612 45 H 3.459108 4.487517 5.711463 6.131350 5.425713 46 H 3.320583 3.653289 4.737906 5.443982 5.226280 47 H 4.006245 4.726044 5.640878 5.962961 5.409416 48 H 2.663619 3.188239 3.928231 4.239072 3.853192 31 32 33 34 35 31 C 0.000000 32 H 6.506825 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951914 4.910485 0.000000 35 H 2.824020 7.117038 4.795810 3.492951 0.000000 36 H 7.843570 8.688676 8.556279 5.241775 5.201964 37 H 9.137487 8.315084 9.275439 5.649704 6.813026 38 H 11.038945 9.057755 10.896024 7.036248 8.940052 39 H 9.446146 7.324193 9.455366 5.024245 8.080820 40 H 7.124810 6.403514 7.536308 2.762071 5.623166 41 H 3.368415 5.283123 4.149017 3.165932 4.518271 42 H 3.389596 8.032569 4.802499 6.928984 6.056088 43 H 2.135099 8.047871 4.126002 6.554352 4.566536 44 H 2.794040 5.150830 2.702178 3.633597 2.572183 45 H 4.099029 4.582077 3.798095 2.546472 3.019067 46 H 4.247928 7.379910 6.214275 2.662286 3.061599 47 H 4.429264 8.570765 6.827299 3.900319 2.516914 48 H 3.068384 7.874465 5.718093 3.756732 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309157 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298197 4.957104 4.301408 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213063 8.815029 10.103623 7.350900 5.444922 42 H 11.085365 12.244302 13.926230 11.589040 9.497609 43 H 9.711227 11.158574 13.134057 11.550443 9.235038 44 H 6.035344 7.109102 9.065093 8.302743 6.104959 45 H 4.819078 5.519180 7.341716 6.673096 4.592419 46 H 5.809590 6.874464 8.449167 6.369756 4.033474 47 H 5.372387 6.959681 8.856040 7.531697 5.145089 48 H 6.701134 8.108010 9.919668 8.081817 5.695776 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492366 6.400426 6.061847 4.762902 4.395576 47 H 4.894383 6.878345 5.989841 4.918714 4.817701 48 H 3.550520 5.137167 4.551636 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212250219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000017 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2353 1317. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000308 -0.000001077 -0.000000811 2 9 -0.000000003 -0.000000231 -0.000000200 3 9 0.000001045 0.000001353 0.000000496 4 8 0.000000408 0.000000308 -0.000000091 5 7 -0.000000706 0.000000538 0.000000348 6 7 -0.000000626 0.000000358 0.000000847 7 7 -0.000000958 0.000000855 0.000001054 8 7 -0.000000125 -0.000000330 -0.000000402 9 7 -0.000000265 -0.000000085 0.000000043 10 6 -0.000000798 0.000000563 0.000001138 11 6 -0.000000921 0.000000281 0.000000911 12 6 -0.000000337 -0.000000321 0.000000079 13 6 -0.000000115 0.000000523 0.000000037 14 6 0.000000319 -0.000000323 -0.000000477 15 6 0.000000816 -0.000000193 -0.000000507 16 6 0.000000336 -0.000000562 -0.000000414 17 6 -0.000000133 -0.000000943 -0.000000825 18 6 -0.000000046 -0.000000798 -0.000000364 19 6 -0.000000195 -0.000000239 0.000000039 20 6 -0.000000139 -0.000000539 -0.000000336 21 6 -0.000000414 -0.000000793 -0.000000611 22 6 -0.000000263 -0.000000771 -0.000000352 23 6 -0.000000325 -0.000000243 -0.000000107 24 6 -0.000000035 -0.000000004 -0.000000112 25 6 0.000000113 -0.000000194 -0.000000124 26 6 0.000000401 0.000000255 0.000000138 27 6 0.000000555 0.000000740 0.000000335 28 6 0.000000501 0.000001066 0.000000507 29 6 0.000000736 0.000000781 0.000000226 30 6 0.000000367 0.000000402 0.000000148 31 6 0.000000108 0.000000301 0.000000041 32 1 -0.000000954 0.000000875 0.000001309 33 1 -0.000000596 0.000000458 0.000000798 34 1 0.000000146 0.000000064 0.000000289 35 1 0.000000130 -0.000000478 -0.000000459 36 1 -0.000000319 -0.000001366 -0.000000833 37 1 -0.000000622 -0.000001090 -0.000000549 38 1 -0.000000636 -0.000000913 -0.000000362 39 1 0.000000251 0.000000258 0.000000101 40 1 0.000000285 0.000000062 -0.000000128 41 1 0.000000614 0.000000904 0.000000360 42 1 0.000000760 0.000001002 0.000000397 43 1 0.000000295 0.000000264 0.000000057 44 1 -0.000000525 -0.000000243 0.000000074 45 1 -0.000000594 -0.000000201 0.000000167 46 1 0.000000912 0.000000085 -0.000000509 47 1 0.000000904 -0.000000401 -0.000000860 48 1 0.000000959 0.000000038 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001366 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000057 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 87 DE= 2.82D-11 DEPred=-1.32D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00266 0.00315 0.00366 0.00772 Eigenvalues --- 0.00907 0.00990 0.01403 0.01528 0.01656 Eigenvalues --- 0.01807 0.01889 0.02044 0.02077 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02195 Eigenvalues --- 0.02208 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02255 0.02264 0.02272 0.02304 0.02405 Eigenvalues --- 0.02462 0.02498 0.02781 0.03162 0.04509 Eigenvalues --- 0.04730 0.04924 0.05177 0.05437 0.05568 Eigenvalues --- 0.05621 0.06045 0.06506 0.06903 0.07207 Eigenvalues --- 0.07779 0.08334 0.08892 0.09640 0.12693 Eigenvalues --- 0.14931 0.15506 0.15850 0.15929 0.15974 Eigenvalues --- 0.15985 0.16002 0.16006 0.16010 0.16012 Eigenvalues --- 0.16023 0.16132 0.16144 0.16857 0.18816 Eigenvalues --- 0.19321 0.19752 0.21359 0.21945 0.22048 Eigenvalues --- 0.22287 0.22973 0.23001 0.23570 0.23743 Eigenvalues --- 0.23915 0.24606 0.24675 0.24911 0.24973 Eigenvalues --- 0.25078 0.25180 0.25349 0.25864 0.26816 Eigenvalues --- 0.28186 0.29359 0.30360 0.30613 0.31824 Eigenvalues --- 0.33286 0.33658 0.34290 0.34458 0.34525 Eigenvalues --- 0.34633 0.34719 0.34806 0.35248 0.35346 Eigenvalues --- 0.35424 0.35473 0.35481 0.35506 0.35532 Eigenvalues --- 0.35783 0.35992 0.36103 0.36170 0.36953 Eigenvalues --- 0.39113 0.39745 0.41326 0.42331 0.42540 Eigenvalues --- 0.43240 0.44549 0.45563 0.45686 0.46717 Eigenvalues --- 0.47000 0.47108 0.47523 0.47737 0.47935 Eigenvalues --- 0.48200 0.48687 0.49832 0.50760 0.51593 Eigenvalues --- 0.53012 0.53915 0.54779 0.56240 0.59503 Eigenvalues --- 0.63569 0.65701 1.26653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.31605841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34866412D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.554854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972969 6.685674 2 9 0 -2.018490 10.802725 2.800188 3 9 0 2.366579 9.395221 -0.054844 4 8 0 1.083379 8.432580 4.455567 5 7 0 1.115330 11.190452 5.099051 6 7 0 2.097018 10.918155 5.982094 7 7 0 2.730042 12.575655 4.579132 8 7 0 -0.484681 7.382119 6.489046 9 7 0 3.758507 4.215857 11.982159 10 6 0 3.039209 11.773545 5.629288 11 6 0 1.511139 12.175296 4.271203 12 6 0 -0.112706 10.433346 5.106644 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349036 8.335052 4.371638 15 6 0 -1.352169 7.108864 3.451825 16 6 0 -1.469123 7.889809 5.802130 17 6 0 -2.181892 7.279907 8.045555 18 6 0 -0.861539 7.036549 7.767930 19 6 0 2.977797 4.698282 11.269391 20 6 0 0.125556 6.445498 8.681324 21 6 0 -0.111893 6.374195 10.061049 22 6 0 0.817387 5.800587 10.912232 23 6 0 2.015280 5.290108 10.393831 24 6 0 2.267853 5.364700 9.018327 25 6 0 1.329318 5.937626 8.175088 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173933 9.306749 1.963453 28 6 0 1.281483 9.742305 0.651787 29 6 0 0.308411 10.522353 0.047123 30 6 0 -0.810994 10.873870 0.793772 31 6 0 -0.916155 10.437337 2.103754 32 1 0 3.982965 11.823871 6.155258 33 1 0 0.886127 12.564635 3.479447 34 1 0 0.931541 8.013624 5.323169 35 1 0 -2.212457 8.963225 4.133945 36 1 0 -2.731944 7.071864 8.951965 37 1 0 -1.024005 6.787129 10.479761 38 1 0 0.627650 5.752030 11.979099 39 1 0 3.196186 4.971128 8.618307 40 1 0 1.519934 5.990319 7.109036 41 1 0 1.954616 8.701584 2.407152 42 1 0 0.428277 10.844593 -0.981049 43 1 0 -1.604696 11.481725 0.373490 44 1 0 -0.937383 11.088952 4.820666 45 1 0 -0.265809 10.108329 6.137469 46 1 0 -0.463403 6.500618 3.634182 47 1 0 -2.239513 6.496781 3.633177 48 1 0 -1.354674 7.415211 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898397 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430683 3.905884 5.599207 2.832129 0.000000 6 N 5.895803 5.203389 6.231903 3.088015 1.348193 7 N 7.617018 5.371823 5.632140 4.460027 2.190068 8 N 2.554162 5.259352 7.416520 2.774404 4.358385 9 N 9.345094 12.691301 13.177736 9.032534 10.149313 10 C 7.181371 5.875935 6.198243 4.045361 2.079052 11 C 6.595161 4.062772 5.212991 3.771590 1.346074 12 C 4.082151 3.014663 5.819409 2.420244 1.442685 13 C 4.030376 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714200 3.809622 5.599397 2.948154 5.045916 16 C 1.736538 4.218831 7.161216 2.936511 4.250642 17 C 1.714008 6.320666 9.527834 4.987852 5.903044 18 C 2.541483 6.340432 8.785208 4.086975 5.318444 19 C 8.186117 11.573872 12.274899 7.997625 9.148233 20 C 3.980877 7.626934 9.489136 4.766859 6.027182 21 C 4.697982 8.715910 10.844386 6.089914 7.023093 22 C 6.071661 9.943280 11.644661 6.977582 7.933000 23 C 6.761598 10.213895 11.231659 6.782813 7.978638 24 C 6.292321 9.306454 9.928609 5.624379 7.115365 25 C 4.977391 7.985396 8.986805 4.485546 6.090975 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642537 3.658381 28 C 7.585747 4.077983 1.340607 4.027824 4.680053 29 C 7.827120 3.615584 2.348804 4.939848 5.159404 30 C 6.910542 2.342822 3.606040 4.791377 4.727195 31 C 5.590317 1.354131 4.064713 3.680789 3.696744 32 H 7.958652 6.951021 6.861225 4.774663 3.120917 33 H 6.794822 3.464465 4.972739 4.250365 2.136359 34 H 4.125040 4.779874 5.735082 0.975352 3.190023 35 H 2.837851 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229986 10.607334 6.051928 6.827095 37 H 4.422244 8.722949 11.369965 6.590864 7.274479 38 H 6.770293 10.805738 12.693010 7.999786 8.783469 39 H 7.118044 9.749404 9.771612 5.811541 7.442790 40 H 4.918924 7.365179 7.976926 3.632646 5.589735 41 H 6.558010 4.511634 2.590806 2.242191 3.761009 42 H 8.860998 4.504017 2.591438 5.983624 6.128562 43 H 7.348244 2.553650 4.506439 5.760762 5.460247 44 H 4.157614 2.309340 6.128253 3.357542 2.073989 45 H 3.482600 3.832952 6.766294 2.730795 2.038835 46 H 4.209664 4.649943 5.476901 2.607621 5.160696 47 H 3.466775 4.391341 6.574081 3.932588 5.952672 48 H 4.608276 3.474731 4.879401 3.345545 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407462 6.399612 0.000000 9 N 9.147794 11.213777 7.629165 0.000000 10 C 1.320563 1.357126 5.695753 9.899244 0.000000 11 C 2.202454 1.319406 5.645943 11.307616 2.083457 12 C 2.425765 3.598468 3.370369 10.045704 3.464658 13 C 3.299295 4.400741 2.971883 10.016488 4.284943 14 C 4.597965 5.887668 2.477622 10.048622 5.715034 15 C 5.727988 6.915278 3.170476 10.356404 6.766446 16 C 4.681947 6.409825 1.303353 8.889253 5.953010 17 C 5.983628 8.011750 2.305145 7.757164 7.300071 18 C 5.197032 7.331411 1.377311 6.860092 6.498366 19 C 8.210853 10.337986 6.484091 1.162016 9.048419 20 C 5.583652 7.822413 2.460840 5.391210 6.796498 21 C 6.493438 8.751349 3.730158 4.830020 7.663089 22 C 7.220334 9.469316 4.874545 3.508034 8.277815 23 C 7.151574 9.348839 5.086615 2.591456 8.110750 24 C 6.331568 8.480444 4.247785 3.510868 7.290670 25 C 5.495840 7.678304 2.867035 4.833140 6.592631 26 C 4.047788 4.375077 4.429345 11.356324 4.673513 27 C 4.426985 4.466430 5.190010 11.531335 4.796111 28 C 5.519048 5.054724 6.539374 12.847358 5.656063 29 C 6.211252 5.533484 7.210301 13.932701 6.339030 30 C 5.947872 5.455635 6.688420 13.798170 6.246254 31 C 4.934767 4.898434 5.362025 12.575459 5.464407 32 H 2.099310 2.149225 6.308758 9.585669 1.081598 33 H 3.231160 2.146963 6.147786 12.257602 3.143788 34 H 3.198253 4.959871 1.940039 8.170491 4.321225 35 H 5.080255 6.138089 3.321387 10.944606 6.141168 36 H 6.850764 8.902060 3.348495 7.711343 8.151822 37 H 6.858219 9.078399 4.070711 5.633921 8.056125 38 H 8.050588 10.283065 5.833965 3.487421 9.077134 39 H 6.597342 8.623286 4.888293 3.493156 7.431807 40 H 5.087887 7.157613 2.517930 5.648651 6.159835 41 H 4.208761 4.508570 4.934878 10.726441 4.582079 42 H 7.160689 6.261813 8.283993 14.935707 7.167738 43 H 6.743644 6.137919 7.447230 14.707753 7.019574 44 H 3.253564 3.964672 4.090115 10.980793 4.115315 45 H 2.502582 4.182252 2.757487 9.223707 3.735550 46 H 5.619883 6.927994 2.987934 9.629817 6.637206 47 H 6.623554 7.908477 3.466879 10.530165 7.726164 48 H 6.082400 6.931894 4.177889 11.320032 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965323 2.520032 1.502987 2.479412 17 C 7.200629 4.781517 4.814408 3.912116 4.671194 18 C 6.653077 4.379660 4.269475 3.668592 4.344503 19 C 10.345601 8.967810 8.932335 8.917768 9.256017 20 C 7.362038 5.360787 5.283602 4.931353 5.474613 21 C 8.355197 6.404906 6.529013 6.143686 6.764603 22 C 9.231547 7.485477 7.596213 7.341408 7.878846 23 C 9.227488 7.676950 7.631446 7.540366 7.927106 24 C 8.336187 6.830775 6.599278 6.595195 6.865318 25 C 7.360836 5.630833 5.342897 5.233304 5.556202 26 C 3.298549 2.513518 1.523521 2.534446 2.996442 27 C 3.697023 3.578312 2.531584 3.620625 3.664307 28 C 4.367191 4.718798 3.806458 4.768362 4.659544 29 C 4.692720 5.077796 4.349494 5.121801 5.099160 30 C 4.379331 4.391189 3.847979 4.419979 4.640409 31 C 3.689186 3.108520 2.562030 3.122544 3.617476 32 H 3.127793 4.450581 5.212156 6.616902 7.616002 33 H 1.081251 2.861439 3.567831 4.866347 5.897132 34 H 4.331522 2.644312 1.922165 2.491939 3.088017 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121472 5.739901 5.873734 4.948482 5.670686 37 H 8.602644 6.557114 6.819667 6.309586 7.042945 38 H 10.072267 8.348262 8.559033 8.273618 8.858616 39 H 8.581185 7.288097 6.941291 7.071721 7.207633 40 H 6.804948 5.139608 4.623207 4.606746 4.782813 41 H 3.967119 3.815767 2.721548 3.861045 3.816140 42 H 5.525351 6.125503 5.433292 6.173159 6.064325 43 H 5.038019 5.072266 4.697019 5.094320 5.353674 44 H 2.734467 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042068 4.213963 2.776885 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609107 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300168 6.765642 27 C 4.871232 7.236134 6.556594 10.540037 7.376697 28 C 6.125651 8.527965 7.909055 11.876581 8.756630 29 C 6.573433 8.982761 8.551636 12.922257 9.550059 30 C 5.866976 8.208794 7.960307 12.737011 9.094014 31 C 4.524782 6.846639 6.606908 11.493847 7.764301 32 H 6.732518 7.888365 6.999170 8.828292 7.084314 33 H 5.726784 7.628266 7.211461 11.266669 8.067332 34 H 2.451106 4.200380 3.185384 7.108883 3.792867 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826413 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674021 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778170 6.913799 42 H 7.638219 10.049854 9.628575 13.940964 10.620976 43 H 6.510788 8.766357 8.659655 13.628463 9.868002 44 H 3.388294 5.143690 5.011396 9.887131 6.131573 45 H 2.546025 3.913073 3.528333 8.131803 4.476684 46 H 2.764294 4.797991 4.187316 8.566604 5.081689 47 H 2.690425 4.481706 4.391623 9.421608 5.574942 48 H 3.434131 5.704596 5.400959 10.235579 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037582 9.080590 9.038037 7.930080 6.717740 27 C 8.707714 9.617741 9.376169 8.155222 7.068207 28 C 10.090583 11.001329 10.736290 9.493963 8.430773 29 C 10.847238 11.857686 11.719392 10.532012 9.387534 30 C 10.325611 11.435605 11.459815 10.366945 9.134072 31 C 8.970758 10.104152 10.188849 9.147724 7.883568 32 H 7.856337 8.302387 8.032891 7.270465 6.765311 33 H 9.090384 10.050043 10.099626 9.188439 8.134047 34 H 5.120936 6.012336 5.856931 4.738852 3.549850 35 H 6.800441 8.070155 8.399507 7.541866 6.166787 36 H 2.929415 4.249298 5.271599 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262525 9.057894 8.684980 7.412188 6.426472 42 H 11.924938 12.924532 12.757694 11.549925 10.427130 43 H 11.052787 12.215027 12.322644 11.275984 10.010514 44 H 7.097322 8.255495 8.567670 7.788514 6.551812 45 H 5.418664 6.521374 6.821674 6.100885 4.908267 46 H 6.437714 7.422969 7.300825 6.143214 4.914330 47 H 6.771951 7.925526 8.078722 7.113212 5.803289 48 H 7.827886 8.929388 8.929053 7.816103 6.534943 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649021 5.638953 6.474497 7.246075 7.254659 33 H 3.121898 3.604843 4.014663 4.035532 3.598855 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993997 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338195 9.149149 10.518432 11.160966 10.514999 38 H 10.059360 10.641787 12.027377 12.854180 12.386061 39 H 8.155186 8.195987 9.481332 10.612283 10.588825 40 H 5.897023 6.131513 7.471969 8.478074 8.316541 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320589 3.653297 4.737916 5.443992 5.226288 47 H 4.006246 4.726046 5.640880 5.962964 5.409418 48 H 2.663620 3.188238 3.928232 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506807 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951923 4.910507 0.000000 35 H 2.824019 7.117040 4.795805 3.492953 0.000000 36 H 7.843564 8.688679 8.556251 5.241774 5.201964 37 H 9.137458 8.315037 9.275375 5.649680 6.813016 38 H 11.038926 9.057733 10.895985 7.036232 8.940046 39 H 9.446173 7.324324 9.455454 5.024275 8.080827 40 H 7.124840 6.403635 7.536396 2.762117 5.623173 41 H 3.368415 5.283102 4.149054 3.165932 4.518271 42 H 3.389596 8.032538 4.802519 6.928984 6.056086 43 H 2.135099 8.047848 4.125998 6.554353 4.566534 44 H 2.794041 5.150831 2.702165 3.633597 2.572182 45 H 4.099031 4.582083 3.798089 2.546473 3.019074 46 H 4.247935 7.379908 6.214297 2.662280 3.061599 47 H 4.429265 8.570765 6.827307 3.900316 2.516912 48 H 3.068390 7.874454 5.718108 3.756724 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309175 0.000000 38 H 4.710878 2.459149 0.000000 39 H 6.298186 4.957104 4.301407 0.000000 40 H 4.758633 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815006 10.103607 7.350935 5.444962 42 H 11.085362 12.244276 13.926212 11.589070 9.497640 43 H 9.711220 11.158545 13.134037 11.550469 9.235065 44 H 6.035320 7.109046 9.065056 8.302785 6.105006 45 H 4.819059 5.519124 7.341679 6.673141 4.592475 46 H 5.809597 6.874468 8.449167 6.369728 4.033440 47 H 5.372403 6.959703 8.856054 7.531664 5.145050 48 H 6.701142 8.108013 9.919667 8.081797 5.695754 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965285 4.514083 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492373 6.400435 6.061855 4.762900 4.395574 47 H 4.894386 6.878347 5.989843 4.918710 4.817703 48 H 3.550517 5.137171 4.551643 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0209995548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000018 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000084 -0.000001077 -0.000000728 2 9 -0.000000050 -0.000000205 -0.000000163 3 9 0.000000923 0.000001385 0.000000577 4 8 0.000000329 0.000000430 -0.000000020 5 7 -0.000000744 0.000000134 0.000000757 6 7 -0.000000808 0.000000476 0.000000647 7 7 -0.000000657 0.000000725 0.000001249 8 7 0.000000049 -0.000000333 -0.000000447 9 7 -0.000000287 -0.000000075 0.000000043 10 6 -0.000000900 0.000000778 0.000001007 11 6 -0.000000708 0.000000400 0.000000802 12 6 -0.000000325 -0.000000006 0.000000161 13 6 0.000000067 0.000000058 -0.000000003 14 6 0.000000278 -0.000000320 -0.000000429 15 6 0.000000765 -0.000000131 -0.000000546 16 6 0.000000110 -0.000000547 -0.000000442 17 6 -0.000000276 -0.000001056 -0.000000761 18 6 -0.000000096 -0.000000668 -0.000000412 19 6 -0.000000162 -0.000000231 0.000000036 20 6 -0.000000121 -0.000000553 -0.000000379 21 6 -0.000000436 -0.000000846 -0.000000432 22 6 -0.000000507 -0.000000693 -0.000000317 23 6 -0.000000166 -0.000000337 -0.000000110 24 6 0.000000103 -0.000000035 -0.000000068 25 6 0.000000050 -0.000000078 -0.000000218 26 6 0.000000303 0.000000317 0.000000105 27 6 0.000000512 0.000000760 0.000000342 28 6 0.000000734 0.000000992 0.000000349 29 6 0.000000647 0.000000798 0.000000311 30 6 0.000000347 0.000000419 0.000000159 31 6 0.000000221 0.000000211 -0.000000002 32 1 -0.000001058 0.000000852 0.000001259 33 1 -0.000000700 0.000000488 0.000000671 34 1 0.000000112 0.000000121 0.000000187 35 1 0.000000178 -0.000000441 -0.000000463 36 1 -0.000000372 -0.000001326 -0.000000903 37 1 -0.000000601 -0.000001158 -0.000000553 38 1 -0.000000658 -0.000000937 -0.000000356 39 1 0.000000282 0.000000281 0.000000065 40 1 0.000000339 0.000000058 -0.000000130 41 1 0.000000603 0.000000885 0.000000388 42 1 0.000000766 0.000001014 0.000000368 43 1 0.000000305 0.000000272 0.000000031 44 1 -0.000000570 -0.000000227 0.000000140 45 1 -0.000000549 -0.000000281 0.000000111 46 1 0.000000936 0.000000078 -0.000000483 47 1 0.000000934 -0.000000402 -0.000000867 48 1 0.000000941 0.000000028 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000038 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 88 DE= -3.05D-11 DEPred=-1.55D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00229 0.00281 0.00303 0.00363 0.00771 Eigenvalues --- 0.00897 0.00995 0.01377 0.01540 0.01653 Eigenvalues --- 0.01806 0.01889 0.02044 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02186 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02304 0.02405 Eigenvalues --- 0.02448 0.02495 0.02781 0.03151 0.04428 Eigenvalues --- 0.04715 0.04875 0.05184 0.05448 0.05570 Eigenvalues --- 0.05619 0.06069 0.06518 0.06918 0.07336 Eigenvalues --- 0.07821 0.08335 0.08888 0.09628 0.12699 Eigenvalues --- 0.14931 0.15524 0.15801 0.15929 0.15981 Eigenvalues --- 0.15984 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16025 0.16131 0.16139 0.16843 0.18865 Eigenvalues --- 0.19311 0.19800 0.21354 0.21743 0.21984 Eigenvalues --- 0.22276 0.22977 0.23011 0.23558 0.23755 Eigenvalues --- 0.23901 0.24510 0.24698 0.24918 0.24972 Eigenvalues --- 0.25088 0.25140 0.25364 0.25862 0.26753 Eigenvalues --- 0.28126 0.29357 0.30373 0.30620 0.31859 Eigenvalues --- 0.33317 0.33597 0.34262 0.34466 0.34524 Eigenvalues --- 0.34611 0.34719 0.34805 0.35281 0.35347 Eigenvalues --- 0.35424 0.35471 0.35482 0.35508 0.35534 Eigenvalues --- 0.35784 0.35993 0.36114 0.36216 0.36959 Eigenvalues --- 0.39091 0.39748 0.41296 0.42307 0.42525 Eigenvalues --- 0.43132 0.44463 0.45247 0.45569 0.46718 Eigenvalues --- 0.46996 0.47102 0.47559 0.47804 0.47980 Eigenvalues --- 0.48204 0.48783 0.49779 0.50978 0.51226 Eigenvalues --- 0.53010 0.53901 0.54781 0.56282 0.59485 Eigenvalues --- 0.63644 0.65784 1.26641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.83230933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29227884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 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A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.568652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972957 6.685673 2 9 0 -2.018489 10.802735 2.800190 3 9 0 2.366564 9.395203 -0.054852 4 8 0 1.083372 8.432579 4.455565 5 7 0 1.115342 11.190443 5.099053 6 7 0 2.097015 10.918148 5.982113 7 7 0 2.730080 12.575616 4.579134 8 7 0 -0.484684 7.382130 6.489049 9 7 0 3.758522 4.215887 11.982160 10 6 0 3.039221 11.773520 5.629307 11 6 0 1.511176 12.175268 4.271194 12 6 0 -0.112702 10.433350 5.106641 13 6 0 -0.057035 9.194297 4.172750 14 6 0 -1.349043 8.335062 4.371641 15 6 0 -1.352187 7.108875 3.451826 16 6 0 -1.469128 7.889815 5.802132 17 6 0 -2.181900 7.279892 8.045552 18 6 0 -0.861543 7.036548 7.767930 19 6 0 2.977809 4.698306 11.269392 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111916 6.374151 10.061042 22 6 0 0.817368 5.800549 10.912225 23 6 0 2.015288 5.290125 10.393831 24 6 0 2.267882 5.364765 9.018333 25 6 0 1.329343 5.937683 8.175095 26 6 0 0.056482 9.651384 2.723853 27 6 0 1.173924 9.306741 1.963448 28 6 0 1.281473 9.742294 0.651781 29 6 0 0.308404 10.522348 0.047119 30 6 0 -0.810998 10.873872 0.793770 31 6 0 -0.916158 10.437340 2.103753 32 1 0 3.982971 11.823842 6.155290 33 1 0 0.886180 12.564603 3.479423 34 1 0 0.931534 8.013626 5.323168 35 1 0 -2.212462 8.963240 4.133953 36 1 0 -2.731954 7.071842 8.951958 37 1 0 -1.024049 6.787040 10.479751 38 1 0 0.627614 5.751954 11.979088 39 1 0 3.196235 4.971235 8.618318 40 1 0 1.519976 5.990412 7.109048 41 1 0 1.954604 8.701572 2.407147 42 1 0 0.428268 10.844586 -0.981053 43 1 0 -1.604697 11.481730 0.373489 44 1 0 -0.937372 11.088965 4.820661 45 1 0 -0.265811 10.108335 6.137466 46 1 0 -0.463423 6.500625 3.634175 47 1 0 -2.239532 6.496795 3.633182 48 1 0 -1.354699 7.415225 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898410 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641970 4.240218 4.787180 0.000000 5 N 5.430700 3.905892 5.599213 2.832122 0.000000 6 N 5.895807 5.203397 6.231932 3.088021 1.348192 7 N 7.617036 5.371840 5.632140 4.460009 2.190068 8 N 2.554161 5.259352 7.416517 2.774401 4.358374 9 N 9.345096 12.691297 13.177729 9.032528 10.149286 10 C 7.181378 5.875948 6.198268 4.045356 2.079052 11 C 6.595184 4.062788 5.212977 3.771569 1.346074 12 C 4.082170 3.014663 5.819410 2.420244 1.442685 13 C 4.030383 2.884146 4.877173 1.400259 2.493412 14 C 2.843726 3.001171 5.875669 2.435816 3.841293 15 C 3.714188 3.809618 5.599393 2.948158 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320676 9.527833 4.987854 5.903056 18 C 2.541483 6.340436 8.785207 4.086975 5.318442 19 C 8.186118 11.573869 12.274892 7.997620 9.148208 20 C 3.980877 7.626936 9.489133 4.766857 6.027173 21 C 4.697981 8.715926 10.844397 6.089928 7.023117 22 C 6.071660 9.943293 11.644670 6.977593 7.933014 23 C 6.761599 10.213893 11.231654 6.782808 7.978617 24 C 6.292323 9.306439 9.928589 5.624358 7.115310 25 C 4.977393 7.985381 8.986785 4.485522 6.090921 26 C 5.255762 2.374225 3.622611 2.353468 3.021831 27 C 6.417353 3.623484 2.346008 2.642538 3.658386 28 C 7.585749 4.077983 1.340607 4.027824 4.680060 29 C 7.827125 3.615584 2.348804 4.939848 5.159412 30 C 6.910549 2.342822 3.606040 4.791377 4.727204 31 C 5.590325 1.354131 4.064713 3.680789 3.696752 32 H 7.958654 6.951034 6.861263 4.774663 3.120917 33 H 6.794854 3.464483 4.972699 4.250337 2.136359 34 H 4.125040 4.779873 5.735083 0.975352 3.190013 35 H 2.837853 2.280415 6.220946 3.353738 4.118996 36 H 2.449669 7.229996 10.607334 6.051931 6.827111 37 H 4.422243 8.722980 11.369989 6.590891 7.274536 38 H 6.770291 10.805759 12.693027 7.999804 8.783503 39 H 7.118047 9.749378 9.771578 5.811507 7.442708 40 H 4.918929 7.365151 7.976890 3.632599 5.589645 41 H 6.558009 4.511634 2.590806 2.242191 3.761010 42 H 8.861002 4.504017 2.591438 5.983624 6.128571 43 H 7.348253 2.553651 4.506439 5.760762 5.460257 44 H 4.157643 2.309339 6.128251 3.357542 2.073990 45 H 3.482616 3.832947 6.766296 2.730796 2.038834 46 H 4.209654 4.649937 5.476891 2.607623 5.160693 47 H 3.466756 4.391339 6.574078 3.932590 5.952671 48 H 4.608264 3.474723 4.879401 3.345553 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407445 6.399592 0.000000 9 N 9.147758 11.213723 7.629165 0.000000 10 C 1.320563 1.357126 5.695733 9.899190 0.000000 11 C 2.202454 1.319406 5.645929 11.307578 2.083457 12 C 2.425764 3.598469 3.370366 10.045695 3.464658 13 C 3.299301 4.400736 2.971881 10.016483 4.284945 14 C 4.597964 5.887666 2.477623 10.048624 5.715032 15 C 5.727994 6.915272 3.170483 10.356416 6.766447 16 C 4.681941 6.409821 1.303354 8.889254 5.953003 17 C 5.983627 8.011759 2.305145 7.757166 7.300071 18 C 5.197020 7.331402 1.377311 6.860093 6.498352 19 C 8.210818 10.337937 6.484091 1.162016 9.048369 20 C 5.583632 7.822392 2.460840 5.391211 6.796472 21 C 6.493454 8.751368 3.730162 4.830020 7.663102 22 C 7.220340 9.469321 4.874548 3.508034 8.277816 23 C 7.151543 9.348797 5.086616 2.591456 8.110705 24 C 6.331500 8.480360 4.247782 3.510869 7.290584 25 C 5.495772 7.678226 2.867031 4.833140 6.592550 26 C 4.047805 4.375080 4.429343 11.356319 4.673527 27 C 4.427008 4.466429 5.190007 11.531329 4.796130 28 C 5.519074 5.054728 6.539372 12.847352 5.656088 29 C 6.211276 5.533497 7.210300 13.932695 6.339055 30 C 5.947891 5.455653 6.688419 13.798165 6.246277 31 C 4.934782 4.898448 5.362024 12.575455 5.464425 32 H 2.099309 2.149225 6.308735 9.585603 1.081598 33 H 3.231160 2.146964 6.147776 12.257567 3.143788 34 H 3.198250 4.959850 1.940035 8.170488 4.321212 35 H 5.080251 6.138092 3.321386 10.944605 6.141167 36 H 6.850765 8.902075 3.348495 7.711348 8.151824 37 H 6.858268 9.078457 4.070719 5.633920 8.056175 38 H 8.050615 10.283095 5.833969 3.487420 9.077159 39 H 6.597244 8.623162 4.888288 3.493158 7.431684 40 H 5.087783 7.157495 2.517923 5.648651 6.159715 41 H 4.208785 4.508560 4.934874 10.726434 4.582093 42 H 7.160714 6.261828 8.283992 14.935701 7.167766 43 H 6.743661 6.137942 7.447229 14.707748 7.019597 44 H 3.253560 3.964678 4.090119 10.980788 4.115315 45 H 2.502574 4.182252 2.757483 9.223701 3.735546 46 H 5.619890 6.927981 2.987944 9.629835 6.637205 47 H 6.623555 7.908473 3.466885 10.530177 7.726163 48 H 6.082411 6.931894 4.177896 11.320046 6.979335 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965328 2.520033 1.502987 2.479412 17 C 7.200645 4.781534 4.814415 3.912116 4.671187 18 C 6.653075 4.379667 4.269477 3.668593 4.344505 19 C 10.345567 8.967803 8.932331 8.917770 9.256028 20 C 7.362025 5.360789 5.283602 4.931354 5.474618 21 C 8.355222 6.404935 6.529029 6.143692 6.764602 22 C 9.231560 7.485498 7.596224 7.341412 7.878848 23 C 9.227459 7.676945 7.631443 7.540367 7.927116 24 C 8.336120 6.830745 6.599260 6.595192 6.865335 25 C 7.360772 5.630801 5.342877 5.233301 5.556219 26 C 3.298544 2.513519 1.523521 2.534445 2.996439 27 C 3.697010 3.578313 2.531584 3.620624 3.664303 28 C 4.367182 4.718799 3.806458 4.768362 4.659540 29 C 4.692720 5.077796 4.349494 5.121800 5.099155 30 C 4.379338 4.391188 3.847979 4.419979 4.640404 31 C 3.689194 3.108520 2.562030 3.122544 3.617472 32 H 3.127792 4.450580 5.212160 6.616900 7.616006 33 H 1.081251 2.861441 3.567817 4.866343 5.897119 34 H 4.331501 2.644311 1.922163 2.491938 3.088022 35 H 4.919496 2.741594 2.168123 1.093890 2.155003 36 H 8.121494 5.739919 5.873741 4.948482 5.670677 37 H 8.602706 6.557167 6.819697 6.309596 7.042939 38 H 10.072302 8.348297 8.559052 8.273625 8.858614 39 H 8.581084 7.288048 6.941260 7.071715 7.207656 40 H 6.804847 5.139550 4.623168 4.606740 4.782840 41 H 3.967098 3.815768 2.721548 3.861043 3.816138 42 H 5.525352 6.125503 5.433292 6.173158 6.064320 43 H 5.038032 5.072266 4.697020 5.094320 5.353669 44 H 2.734476 1.091648 2.187361 2.820474 4.229290 45 H 3.303463 1.091639 2.176962 2.726909 4.170088 46 H 6.042053 4.213963 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423042 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241378 5.755246 10.300163 6.765642 27 C 4.871231 7.236135 6.556593 10.540032 7.376695 28 C 6.125651 8.527967 7.909055 11.876575 8.756629 29 C 6.573433 8.982764 8.551637 12.922252 9.550058 30 C 5.866977 8.208800 7.960309 12.737006 9.094015 31 C 4.524784 6.846645 6.606911 11.493843 7.764302 32 H 6.732508 7.888358 6.999150 8.828230 7.084281 33 H 5.726787 7.628290 7.211464 11.266639 8.067324 34 H 2.451104 4.200381 3.185383 7.108879 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213957 6.603451 2.937840 37 H 4.826420 2.740228 2.728120 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280206 9.778163 6.913796 42 H 7.638219 10.049856 9.628576 13.940958 10.620975 43 H 6.510790 8.766364 8.659658 13.628459 9.868003 44 H 3.388305 5.143715 5.011409 9.887127 6.131581 45 H 2.546027 3.913091 3.528341 8.131799 4.476687 46 H 2.764295 4.797985 4.187320 8.566620 5.081697 47 H 2.690422 4.481692 4.391620 9.421619 5.574945 48 H 3.434131 5.704589 5.400961 10.235592 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401527 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037597 9.080601 9.038034 7.930061 6.717721 27 C 8.707727 9.617750 9.376164 8.155202 7.068186 28 C 10.090595 11.001339 10.736285 9.493943 8.430753 29 C 10.847251 11.857696 11.719388 10.531994 9.387516 30 C 10.325626 11.435616 11.459812 10.366928 9.134055 31 C 8.970773 10.104164 10.188846 9.147708 7.883551 32 H 7.856343 8.302380 8.032836 7.270366 6.765221 33 H 9.090413 10.050060 10.099601 9.188378 8.133990 34 H 5.120949 6.012346 5.856927 4.738833 3.549827 35 H 6.800446 8.070159 8.399507 7.541862 6.166782 36 H 2.929410 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262537 9.057902 8.684974 7.412166 6.426450 42 H 11.924951 12.924542 12.757690 11.549907 10.427112 43 H 11.052803 12.215039 12.322642 11.275968 10.010499 44 H 7.097355 8.255519 8.567669 7.788489 6.551787 45 H 5.418696 6.521397 6.821672 6.100857 4.908236 46 H 6.437715 7.422974 7.300840 6.143237 4.914353 47 H 6.771941 7.925520 8.078732 7.113236 5.803313 48 H 7.827887 8.929392 8.929064 7.816119 6.534959 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380417 2.724132 2.395103 1.384801 32 H 5.649039 5.638979 6.474530 7.246108 7.254686 33 H 3.121879 3.604808 4.014629 4.035510 3.598849 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295115 8.312035 9.598533 10.022271 9.203344 37 H 8.338224 9.149175 10.518458 11.160993 10.515028 38 H 10.059379 10.641805 12.027394 12.854199 12.386080 39 H 8.155156 8.195954 9.481299 10.612251 10.588796 40 H 5.896988 6.131475 7.471934 8.478041 8.316511 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965855 4.034611 45 H 3.459108 4.487518 5.711463 6.131350 5.425713 46 H 3.320582 3.653288 4.737906 5.443982 5.226279 47 H 4.006245 4.726044 5.640877 5.962961 5.409416 48 H 2.663619 3.188239 3.928231 4.239071 3.853191 31 32 33 34 35 31 C 0.000000 32 H 6.506827 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433169 4.951913 4.910483 0.000000 35 H 2.824020 7.117038 4.795811 3.492951 0.000000 36 H 7.843571 8.688674 8.556282 5.241776 5.201964 37 H 9.137488 8.315082 9.275441 5.649705 6.813027 38 H 11.038945 9.057751 10.896024 7.036248 8.940052 39 H 9.446145 7.324184 9.455360 5.024244 8.080820 40 H 7.124809 6.403507 7.536303 2.762069 5.623165 41 H 3.368414 5.283126 4.149014 3.165932 4.518271 42 H 3.389596 8.032574 4.802498 6.928984 6.056088 43 H 2.135099 8.047875 4.126004 6.554352 4.566536 44 H 2.794039 5.150830 2.702179 3.633598 2.572183 45 H 4.099029 4.582076 3.798095 2.546472 3.019066 46 H 4.247927 7.379910 6.214274 2.662287 3.061599 47 H 4.429263 8.570764 6.827299 3.900319 2.516914 48 H 3.068383 7.874466 5.718093 3.756732 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309156 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298197 4.957104 4.301408 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815030 10.103623 7.350899 5.444921 42 H 11.085365 12.244303 13.926230 11.589039 9.497608 43 H 9.711228 11.158575 13.134057 11.550442 9.235037 44 H 6.035347 7.109105 9.065094 8.302742 6.104958 45 H 4.819079 5.519182 7.341717 6.673094 4.592418 46 H 5.809590 6.874464 8.449168 6.369758 4.033476 47 H 5.372386 6.959680 8.856040 7.531699 5.145091 48 H 6.701133 8.108010 9.919668 8.081818 5.695777 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965282 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492366 6.400425 6.061846 4.762902 4.395576 47 H 4.894383 6.878344 5.989841 4.918715 4.817701 48 H 3.550521 5.137167 4.551635 4.417715 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212359871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000018 -0.000010 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 1292. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3137 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2354 1317. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000321 -0.000001087 -0.000000806 2 9 -0.000000002 -0.000000233 -0.000000209 3 9 0.000001053 0.000001351 0.000000490 4 8 0.000000433 0.000000305 -0.000000132 5 7 -0.000000718 0.000000611 0.000000277 6 7 -0.000000578 0.000000308 0.000000933 7 7 -0.000001039 0.000000835 0.000001037 8 7 -0.000000119 -0.000000329 -0.000000416 9 7 -0.000000263 -0.000000083 0.000000043 10 6 -0.000000794 0.000000568 0.000001116 11 6 -0.000000891 0.000000302 0.000000904 12 6 -0.000000341 -0.000000371 0.000000064 13 6 -0.000000139 0.000000569 0.000000040 14 6 0.000000323 -0.000000334 -0.000000487 15 6 0.000000815 -0.000000193 -0.000000497 16 6 0.000000338 -0.000000548 -0.000000422 17 6 -0.000000133 -0.000000919 -0.000000843 18 6 -0.000000063 -0.000000819 -0.000000322 19 6 -0.000000204 -0.000000240 0.000000035 20 6 -0.000000143 -0.000000535 -0.000000335 21 6 -0.000000417 -0.000000789 -0.000000620 22 6 -0.000000236 -0.000000785 -0.000000359 23 6 -0.000000334 -0.000000237 -0.000000100 24 6 -0.000000042 -0.000000001 -0.000000104 25 6 0.000000128 -0.000000206 -0.000000117 26 6 0.000000420 0.000000247 0.000000144 27 6 0.000000568 0.000000735 0.000000330 28 6 0.000000473 0.000001078 0.000000517 29 6 0.000000749 0.000000776 0.000000224 30 6 0.000000372 0.000000398 0.000000151 31 6 0.000000083 0.000000328 0.000000032 32 1 -0.000000952 0.000000871 0.000001314 33 1 -0.000000586 0.000000450 0.000000817 34 1 0.000000142 0.000000044 0.000000328 35 1 0.000000125 -0.000000481 -0.000000454 36 1 -0.000000309 -0.000001368 -0.000000833 37 1 -0.000000624 -0.000001084 -0.000000548 38 1 -0.000000635 -0.000000910 -0.000000365 39 1 0.000000247 0.000000257 0.000000104 40 1 0.000000282 0.000000065 -0.000000139 41 1 0.000000617 0.000000904 0.000000361 42 1 0.000000759 0.000001000 0.000000402 43 1 0.000000295 0.000000262 0.000000060 44 1 -0.000000522 -0.000000239 0.000000068 45 1 -0.000000598 -0.000000194 0.000000195 46 1 0.000000916 0.000000084 -0.000000510 47 1 0.000000902 -0.000000399 -0.000000859 48 1 0.000000961 0.000000041 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001368 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000064 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 89 DE= 3.55D-11 DEPred=-1.57D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00267 0.00317 0.00366 0.00772 Eigenvalues --- 0.00905 0.00990 0.01406 0.01528 0.01656 Eigenvalues --- 0.01807 0.01889 0.02044 0.02078 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02195 Eigenvalues --- 0.02208 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02256 0.02264 0.02272 0.02305 0.02405 Eigenvalues --- 0.02463 0.02499 0.02781 0.03163 0.04515 Eigenvalues --- 0.04730 0.04926 0.05178 0.05440 0.05568 Eigenvalues --- 0.05621 0.06047 0.06506 0.06901 0.07203 Eigenvalues --- 0.07782 0.08334 0.08892 0.09641 0.12691 Eigenvalues --- 0.14930 0.15503 0.15853 0.15929 0.15975 Eigenvalues --- 0.15986 0.16002 0.16006 0.16011 0.16012 Eigenvalues --- 0.16025 0.16132 0.16145 0.16858 0.18816 Eigenvalues --- 0.19325 0.19741 0.21361 0.21946 0.22044 Eigenvalues --- 0.22289 0.22966 0.23004 0.23580 0.23743 Eigenvalues --- 0.23914 0.24610 0.24675 0.24914 0.24976 Eigenvalues --- 0.25079 0.25182 0.25356 0.25865 0.26818 Eigenvalues --- 0.28187 0.29361 0.30364 0.30621 0.31836 Eigenvalues --- 0.33285 0.33670 0.34300 0.34458 0.34525 Eigenvalues --- 0.34634 0.34720 0.34806 0.35249 0.35346 Eigenvalues --- 0.35424 0.35475 0.35481 0.35506 0.35533 Eigenvalues --- 0.35783 0.35993 0.36113 0.36174 0.36972 Eigenvalues --- 0.39111 0.39756 0.41318 0.42331 0.42527 Eigenvalues --- 0.43235 0.44556 0.45563 0.45679 0.46729 Eigenvalues --- 0.47004 0.47112 0.47524 0.47776 0.47928 Eigenvalues --- 0.48202 0.48687 0.49854 0.50749 0.51569 Eigenvalues --- 0.53010 0.53915 0.54809 0.56234 0.59499 Eigenvalues --- 0.63578 0.65704 1.26661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.45858943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34891861D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90431 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 -0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00001 0.00001 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D12 -3.10432 0.00000 0.00000 -0.00000 -0.00000 -3.10432 D13 0.04525 0.00000 0.00000 -0.00000 -0.00000 0.04524 D14 -1.58357 0.00000 0.00000 0.00002 0.00002 -1.58355 D15 2.55360 0.00000 0.00000 0.00002 0.00002 2.55362 D16 0.51159 0.00000 0.00000 0.00002 0.00002 0.51161 D17 1.51153 0.00000 0.00000 0.00002 0.00002 1.51155 D18 -0.63448 0.00000 0.00000 0.00002 0.00002 -0.63446 D19 -2.67648 0.00000 0.00000 0.00002 0.00002 -2.67646 D20 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 0.00000 0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D24 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.13741 -0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00001 -0.00001 -3.12468 D28 0.01294 -0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 0.00000 0.00000 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3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.931222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972970 6.685674 2 9 0 -2.018490 10.802724 2.800188 3 9 0 2.366579 9.395222 -0.054844 4 8 0 1.083379 8.432580 4.455567 5 7 0 1.115329 11.190453 5.099050 6 7 0 2.097019 10.918156 5.982093 7 7 0 2.730040 12.575657 4.579131 8 7 0 -0.484680 7.382119 6.489046 9 7 0 3.758506 4.215855 11.982159 10 6 0 3.039208 11.773548 5.629287 11 6 0 1.511137 12.175298 4.271203 12 6 0 -0.112706 10.433346 5.106644 13 6 0 -0.057030 9.194294 4.172751 14 6 0 -1.349035 8.335052 4.371637 15 6 0 -1.352167 7.108863 3.451825 16 6 0 -1.469122 7.889809 5.802130 17 6 0 -2.181892 7.279908 8.045556 18 6 0 -0.861539 7.036549 7.767931 19 6 0 2.977796 4.698281 11.269392 20 6 0 0.125556 6.445498 8.681325 21 6 0 -0.111892 6.374198 10.061049 22 6 0 0.817388 5.800589 10.912232 23 6 0 2.015279 5.290107 10.393831 24 6 0 2.267851 5.364697 9.018326 25 6 0 1.329317 5.937623 8.175088 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173934 9.306749 1.963453 28 6 0 1.281484 9.742305 0.651787 29 6 0 0.308411 10.522354 0.047123 30 6 0 -0.810994 10.873870 0.793772 31 6 0 -0.916155 10.437336 2.103754 32 1 0 3.982964 11.823874 6.155256 33 1 0 0.886124 12.564637 3.479447 34 1 0 0.931541 8.013624 5.323169 35 1 0 -2.212457 8.963224 4.133944 36 1 0 -2.731943 7.071865 8.951965 37 1 0 -1.024003 6.787134 10.479761 38 1 0 0.627652 5.752034 11.979100 39 1 0 3.196183 4.971122 8.618307 40 1 0 1.519931 5.990314 7.109035 41 1 0 1.954617 8.701584 2.407152 42 1 0 0.428277 10.844594 -0.981049 43 1 0 -1.604696 11.481724 0.373490 44 1 0 -0.937383 11.088952 4.820666 45 1 0 -0.265809 10.108329 6.137469 46 1 0 -0.463402 6.500617 3.634183 47 1 0 -2.239512 6.496780 3.633177 48 1 0 -1.354672 7.415211 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898397 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430683 3.905883 5.599206 2.832129 0.000000 6 N 5.895803 5.203389 6.231902 3.088015 1.348193 7 N 7.617018 5.371822 5.632140 4.460028 2.190068 8 N 2.554162 5.259352 7.416520 2.774404 4.358386 9 N 9.345094 12.691301 13.177737 9.032534 10.149315 10 C 7.181371 5.875934 6.198242 4.045361 2.079052 11 C 6.595160 4.062771 5.212992 3.771591 1.346074 12 C 4.082150 3.014663 5.819409 2.420244 1.442685 13 C 4.030376 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714200 3.809623 5.599397 2.948154 5.045916 16 C 1.736538 4.218830 7.161216 2.936511 4.250642 17 C 1.714008 6.320666 9.527834 4.987852 5.903044 18 C 2.541483 6.340432 8.785209 4.086975 5.318444 19 C 8.186117 11.573872 12.274900 7.997626 9.148235 20 C 3.980876 7.626934 9.489136 4.766859 6.027183 21 C 4.697982 8.715909 10.844386 6.089913 7.023092 22 C 6.071661 9.943280 11.644661 6.977582 7.933000 23 C 6.761597 10.213895 11.231660 6.782813 7.978640 24 C 6.292320 9.306455 9.928610 5.624381 7.115368 25 C 4.977391 7.985397 8.986806 4.485547 6.090979 26 C 5.255756 2.374225 3.622611 2.353468 3.021825 27 C 6.417351 3.623484 2.346008 2.642538 3.658380 28 C 7.585747 4.077983 1.340607 4.027824 4.680053 29 C 7.827120 3.615584 2.348804 4.939849 5.159403 30 C 6.910541 2.342822 3.606040 4.791377 4.727195 31 C 5.590317 1.354131 4.064713 3.680789 3.696744 32 H 7.958652 6.951020 6.861224 4.774663 3.120917 33 H 6.794821 3.464464 4.972741 4.250366 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190024 35 H 2.837851 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229985 10.607334 6.051928 6.827095 37 H 4.422244 8.722947 11.369964 6.590863 7.274477 38 H 6.770293 10.805737 12.693010 7.999785 8.783468 39 H 7.118044 9.749405 9.771614 5.811543 7.442795 40 H 4.918924 7.365180 7.976928 3.632649 5.589740 41 H 6.558010 4.511634 2.590806 2.242191 3.761009 42 H 8.860998 4.504017 2.591438 5.983624 6.128561 43 H 7.348243 2.553650 4.506439 5.760762 5.460247 44 H 4.157612 2.309340 6.128254 3.357542 2.073989 45 H 3.482599 3.832952 6.766294 2.730794 2.038835 46 H 4.209664 4.649943 5.476901 2.607621 5.160697 47 H 3.466776 4.391341 6.574081 3.932588 5.952672 48 H 4.608276 3.474731 4.879401 3.345544 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407463 6.399613 0.000000 9 N 9.147797 11.213780 7.629164 0.000000 10 C 1.320563 1.357126 5.695755 9.899248 0.000000 11 C 2.202454 1.319406 5.645944 11.307619 2.083457 12 C 2.425765 3.598468 3.370369 10.045705 3.464658 13 C 3.299294 4.400741 2.971883 10.016488 4.284943 14 C 4.597965 5.887669 2.477622 10.048622 5.715034 15 C 5.727988 6.915278 3.170475 10.356403 6.766446 16 C 4.681948 6.409825 1.303353 8.889252 5.953011 17 C 5.983628 8.011750 2.305145 7.757164 7.300071 18 C 5.197033 7.331412 1.377311 6.860092 6.498367 19 C 8.210856 10.337990 6.484091 1.162016 9.048423 20 C 5.583654 7.822415 2.460840 5.391210 6.796500 21 C 6.493438 8.751348 3.730158 4.830020 7.663089 22 C 7.220334 9.469316 4.874545 3.508034 8.277815 23 C 7.151577 9.348842 5.086615 2.591456 8.110753 24 C 6.331573 8.480449 4.247785 3.510868 7.290676 25 C 5.495845 7.678309 2.867035 4.833140 6.592636 26 C 4.047788 4.375077 4.429345 11.356325 4.673513 27 C 4.426984 4.466430 5.190010 11.531336 4.796111 28 C 5.519047 5.054724 6.539374 12.847359 5.656063 29 C 6.211251 5.533483 7.210301 13.932702 6.339029 30 C 5.947871 5.455634 6.688420 13.798171 6.246253 31 C 4.934766 4.898433 5.362025 12.575460 5.464406 32 H 2.099310 2.149225 6.308760 9.585673 1.081598 33 H 3.231160 2.146963 6.147787 12.257604 3.143788 34 H 3.198254 4.959873 1.940040 8.170492 4.321226 35 H 5.080255 6.138089 3.321387 10.944606 6.141168 36 H 6.850765 8.902060 3.348495 7.711342 8.151822 37 H 6.858217 9.078396 4.070710 5.633921 8.056122 38 H 8.050587 10.283064 5.833965 3.487421 9.077134 39 H 6.597348 8.623293 4.888293 3.493156 7.431815 40 H 5.087894 7.157620 2.517931 5.648651 6.159842 41 H 4.208761 4.508571 4.934878 10.726441 4.582079 42 H 7.160688 6.261812 8.283993 14.935708 7.167737 43 H 6.743643 6.137918 7.447230 14.707753 7.019573 44 H 3.253564 3.964672 4.090115 10.980794 4.115315 45 H 2.502582 4.182252 2.757487 9.223707 3.735551 46 H 5.619883 6.927995 2.987933 9.629816 6.637207 47 H 6.623554 7.908478 3.466879 10.530164 7.726164 48 H 6.082399 6.931894 4.177889 11.320031 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965323 2.520031 1.502987 2.479412 17 C 7.200628 4.781517 4.814408 3.912116 4.671194 18 C 6.653077 4.379660 4.269474 3.668592 4.344503 19 C 10.345604 8.967811 8.932335 8.917768 9.256016 20 C 7.362039 5.360787 5.283602 4.931353 5.474613 21 C 8.355196 6.404905 6.529013 6.143686 6.764603 22 C 9.231547 7.485476 7.596212 7.341408 7.878846 23 C 9.227490 7.676950 7.631446 7.540365 7.927106 24 C 8.336191 6.830777 6.599279 6.595195 6.865317 25 C 7.360840 5.630835 5.342898 5.233304 5.556201 26 C 3.298549 2.513518 1.523521 2.534446 2.996442 27 C 3.697024 3.578312 2.531584 3.620625 3.664307 28 C 4.367192 4.718798 3.806458 4.768362 4.659544 29 C 4.692720 5.077796 4.349494 5.121801 5.099160 30 C 4.379330 4.391189 3.847979 4.419979 4.640409 31 C 3.689186 3.108520 2.562030 3.122544 3.617477 32 H 3.127793 4.450581 5.212156 6.616902 7.616002 33 H 1.081251 2.861439 3.567831 4.866347 5.897133 34 H 4.331523 2.644312 1.922165 2.491939 3.088016 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121471 5.739900 5.873734 4.948483 5.670687 37 H 8.602641 6.557111 6.819665 6.309586 7.042946 38 H 10.072266 8.348261 8.559032 8.273618 8.858616 39 H 8.581191 7.288100 6.941293 7.071721 7.207632 40 H 6.804954 5.139612 4.623209 4.606746 4.782812 41 H 3.967120 3.815767 2.721549 3.861045 3.816140 42 H 5.525351 6.125503 5.433292 6.173159 6.064325 43 H 5.038018 5.072266 4.697019 5.094320 5.353674 44 H 2.734467 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726913 4.170090 46 H 6.042069 4.213963 2.776885 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975459 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300168 6.765643 27 C 4.871232 7.236134 6.556594 10.540038 7.376697 28 C 6.125651 8.527965 7.909056 11.876581 8.756631 29 C 6.573432 8.982761 8.551636 12.922258 9.550059 30 C 5.866975 8.208794 7.960307 12.737011 9.094014 31 C 4.524782 6.846638 6.606908 11.493848 7.764301 32 H 6.732519 7.888366 6.999172 8.828296 7.084317 33 H 5.726784 7.628265 7.211461 11.266671 8.067332 34 H 2.451106 4.200381 3.185384 7.108884 3.792867 35 H 2.118397 4.258543 4.329309 9.800157 5.699467 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826413 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880665 4.631872 2.674021 3.406832 40 H 3.774987 4.030337 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280208 9.778171 6.913800 42 H 7.638218 10.049853 9.628575 13.940965 10.620976 43 H 6.510788 8.766357 8.659654 13.628463 9.868002 44 H 3.388293 5.143689 5.011396 9.887132 6.131573 45 H 2.546026 3.913073 3.528333 8.131804 4.476684 46 H 2.764294 4.797991 4.187315 8.566603 5.081688 47 H 2.690425 4.481707 4.391623 9.421607 5.574942 48 H 3.434131 5.704596 5.400959 10.235578 6.523060 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037582 9.080589 9.038038 7.930081 6.717742 27 C 8.707713 9.617741 9.376169 8.155224 7.068208 28 C 10.090583 11.001329 10.736291 9.493964 8.430774 29 C 10.847238 11.857686 11.719392 10.532014 9.387535 30 C 10.325610 11.435604 11.459815 10.366946 9.134073 31 C 8.970757 10.104152 10.188849 9.147725 7.883569 32 H 7.856337 8.302388 8.032895 7.270471 6.765317 33 H 9.090383 10.050042 10.099627 9.188443 8.134050 34 H 5.120935 6.012336 5.856931 4.738853 3.549852 35 H 6.800441 8.070155 8.399507 7.541866 6.166787 36 H 2.929415 4.249299 5.271599 5.283632 4.287642 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262525 9.057894 8.684981 7.412190 6.426474 42 H 11.924938 12.924531 12.757695 11.549926 10.427131 43 H 11.052786 12.215026 12.322644 11.275985 10.010515 44 H 7.097320 8.255494 8.567670 7.788516 6.551814 45 H 5.418663 6.521372 6.821674 6.100887 4.908269 46 H 6.437713 7.422969 7.300824 6.143213 4.914328 47 H 6.771952 7.925526 8.078722 7.113211 5.803288 48 H 7.827886 8.929388 8.929052 7.816102 6.534942 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649021 5.638953 6.474496 7.246074 7.254658 33 H 3.121899 3.604845 4.014664 4.035532 3.598855 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295110 8.312033 9.598532 10.022267 9.203337 37 H 8.338193 9.149147 10.518431 11.160965 10.514998 38 H 10.059359 10.641786 12.027376 12.854179 12.386060 39 H 8.155188 8.195989 9.481334 10.612285 10.588827 40 H 5.897025 6.131515 7.471971 8.478076 8.316543 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965859 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320590 3.653298 4.737916 5.443993 5.226289 47 H 4.006246 4.726046 5.640880 5.962963 5.409418 48 H 2.663620 3.188238 3.928232 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506806 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951924 4.910508 0.000000 35 H 2.824018 7.117040 4.795805 3.492953 0.000000 36 H 7.843563 8.688680 8.556250 5.241774 5.201964 37 H 9.137456 8.315035 9.275372 5.649679 6.813016 38 H 11.038925 9.057732 10.895984 7.036232 8.940046 39 H 9.446175 7.324332 9.455460 5.024276 8.080828 40 H 7.124842 6.403643 7.536401 2.762120 5.623174 41 H 3.368415 5.283102 4.149056 3.165932 4.518271 42 H 3.389596 8.032536 4.802520 6.928984 6.056086 43 H 2.135099 8.047847 4.125997 6.554353 4.566534 44 H 2.794041 5.150831 2.702165 3.633597 2.572181 45 H 4.099031 4.582083 3.798089 2.546473 3.019075 46 H 4.247935 7.379908 6.214298 2.662279 3.061599 47 H 4.429265 8.570765 6.827307 3.900316 2.516912 48 H 3.068390 7.874454 5.718108 3.756724 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309176 0.000000 38 H 4.710878 2.459149 0.000000 39 H 6.298185 4.957105 4.301407 0.000000 40 H 4.758632 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815005 10.103606 7.350937 5.444965 42 H 11.085362 12.244274 13.926211 11.589072 9.497642 43 H 9.711219 11.158544 13.134036 11.550471 9.235067 44 H 6.035318 7.109043 9.065054 8.302788 6.105009 45 H 4.819058 5.519121 7.341678 6.673143 4.592479 46 H 5.809597 6.874468 8.449167 6.369726 4.033438 47 H 5.372404 6.959705 8.856055 7.531662 5.145047 48 H 6.701143 8.108013 9.919667 8.081795 5.695753 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965286 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492374 6.400436 6.061856 4.762900 4.395574 47 H 4.894386 6.878347 5.989843 4.918710 4.817704 48 H 3.550517 5.137171 4.551643 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0209554938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000019 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000091 -0.000001082 -0.000000721 2 9 -0.000000048 -0.000000205 -0.000000166 3 9 0.000000927 0.000001383 0.000000573 4 8 0.000000363 0.000000440 -0.000000074 5 7 -0.000000798 0.000000124 0.000000771 6 7 -0.000000804 0.000000503 0.000000630 7 7 -0.000000613 0.000000719 0.000001275 8 7 0.000000029 -0.000000321 -0.000000467 9 7 -0.000000293 -0.000000071 0.000000037 10 6 -0.000000878 0.000000792 0.000001000 11 6 -0.000000724 0.000000364 0.000000814 12 6 -0.000000300 -0.000000021 0.000000137 13 6 0.000000039 0.000000095 -0.000000002 14 6 0.000000286 -0.000000327 -0.000000443 15 6 0.000000758 -0.000000138 -0.000000535 16 6 0.000000122 -0.000000555 -0.000000430 17 6 -0.000000273 -0.000001046 -0.000000783 18 6 -0.000000093 -0.000000682 -0.000000381 19 6 -0.000000151 -0.000000236 0.000000047 20 6 -0.000000115 -0.000000551 -0.000000383 21 6 -0.000000437 -0.000000852 -0.000000448 22 6 -0.000000494 -0.000000698 -0.000000325 23 6 -0.000000173 -0.000000336 -0.000000102 24 6 0.000000095 -0.000000032 -0.000000064 25 6 0.000000042 -0.000000068 -0.000000217 26 6 0.000000311 0.000000300 0.000000108 27 6 0.000000510 0.000000758 0.000000352 28 6 0.000000721 0.000001002 0.000000352 29 6 0.000000662 0.000000789 0.000000305 30 6 0.000000343 0.000000419 0.000000166 31 6 0.000000211 0.000000224 -0.000000002 32 1 -0.000001060 0.000000854 0.000001258 33 1 -0.000000710 0.000000497 0.000000662 34 1 0.000000100 0.000000102 0.000000236 35 1 0.000000177 -0.000000435 -0.000000461 36 1 -0.000000370 -0.000001324 -0.000000903 37 1 -0.000000601 -0.000001161 -0.000000553 38 1 -0.000000656 -0.000000939 -0.000000357 39 1 0.000000284 0.000000284 0.000000067 40 1 0.000000339 0.000000058 -0.000000127 41 1 0.000000603 0.000000884 0.000000389 42 1 0.000000767 0.000001013 0.000000369 43 1 0.000000304 0.000000273 0.000000031 44 1 -0.000000576 -0.000000224 0.000000138 45 1 -0.000000548 -0.000000280 0.000000110 46 1 0.000000937 0.000000082 -0.000000486 47 1 0.000000933 -0.000000404 -0.000000869 48 1 0.000000941 0.000000031 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000044 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 90 DE= -1.59D-11 DEPred=-1.93D-11 R= 8.24D-01 Trust test= 8.24D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00282 0.00303 0.00363 0.00772 Eigenvalues --- 0.00895 0.00995 0.01377 0.01542 0.01654 Eigenvalues --- 0.01806 0.01889 0.02043 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02186 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02245 Eigenvalues --- 0.02256 0.02265 0.02272 0.02305 0.02405 Eigenvalues --- 0.02448 0.02496 0.02781 0.03151 0.04421 Eigenvalues --- 0.04714 0.04873 0.05184 0.05451 0.05570 Eigenvalues --- 0.05619 0.06073 0.06519 0.06918 0.07344 Eigenvalues --- 0.07831 0.08335 0.08888 0.09626 0.12698 Eigenvalues --- 0.14936 0.15520 0.15798 0.15929 0.15981 Eigenvalues --- 0.15986 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16028 0.16131 0.16139 0.16843 0.18867 Eigenvalues --- 0.19315 0.19796 0.21357 0.21729 0.21984 Eigenvalues --- 0.22275 0.22979 0.23016 0.23567 0.23763 Eigenvalues --- 0.23902 0.24504 0.24698 0.24918 0.24974 Eigenvalues --- 0.25089 0.25139 0.25369 0.25863 0.26747 Eigenvalues --- 0.28125 0.29361 0.30373 0.30623 0.31894 Eigenvalues --- 0.33317 0.33598 0.34268 0.34467 0.34524 Eigenvalues --- 0.34609 0.34720 0.34805 0.35284 0.35347 Eigenvalues --- 0.35424 0.35472 0.35483 0.35508 0.35535 Eigenvalues --- 0.35783 0.35993 0.36122 0.36230 0.36984 Eigenvalues --- 0.39092 0.39757 0.41289 0.42308 0.42509 Eigenvalues --- 0.43117 0.44458 0.45211 0.45569 0.46732 Eigenvalues --- 0.46999 0.47103 0.47563 0.47823 0.48001 Eigenvalues --- 0.48208 0.48797 0.49784 0.50981 0.51206 Eigenvalues --- 0.53000 0.53902 0.54805 0.56291 0.59487 Eigenvalues --- 0.63664 0.65848 1.26648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.57608743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28156242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 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D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.944719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961780 7.972956 6.685672 2 9 0 -2.018489 10.802736 2.800190 3 9 0 2.366563 9.395202 -0.054853 4 8 0 1.083372 8.432579 4.455564 5 7 0 1.115343 11.190443 5.099053 6 7 0 2.097014 10.918147 5.982115 7 7 0 2.730083 12.575614 4.579135 8 7 0 -0.484684 7.382131 6.489049 9 7 0 3.758523 4.215889 11.982161 10 6 0 3.039222 11.773519 5.629310 11 6 0 1.511179 12.175267 4.271194 12 6 0 -0.112702 10.433351 5.106641 13 6 0 -0.057035 9.194297 4.172750 14 6 0 -1.349044 8.335062 4.371641 15 6 0 -1.352189 7.108876 3.451825 16 6 0 -1.469128 7.889815 5.802132 17 6 0 -2.181900 7.279891 8.045551 18 6 0 -0.861543 7.036548 7.767930 19 6 0 2.977810 4.698308 11.269392 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111917 6.374149 10.061042 22 6 0 0.817367 5.800548 10.912225 23 6 0 2.015288 5.290126 10.393831 24 6 0 2.267883 5.364768 9.018334 25 6 0 1.329344 5.937686 8.175095 26 6 0 0.056482 9.651384 2.723853 27 6 0 1.173923 9.306740 1.963447 28 6 0 1.281472 9.742293 0.651780 29 6 0 0.308403 10.522347 0.047119 30 6 0 -0.810998 10.873872 0.793770 31 6 0 -0.916158 10.437340 2.103753 32 1 0 3.982970 11.823840 6.155294 33 1 0 0.886184 12.564601 3.479421 34 1 0 0.931533 8.013626 5.323168 35 1 0 -2.212462 8.963241 4.133953 36 1 0 -2.731954 7.071840 8.951957 37 1 0 -1.024052 6.787036 10.479751 38 1 0 0.627612 5.751950 11.979087 39 1 0 3.196238 4.971241 8.618319 40 1 0 1.519978 5.990416 7.109048 41 1 0 1.954603 8.701571 2.407146 42 1 0 0.428267 10.844585 -0.981054 43 1 0 -1.604698 11.481730 0.373489 44 1 0 -0.937371 11.088966 4.820661 45 1 0 -0.265811 10.108336 6.137465 46 1 0 -0.463424 6.500626 3.634174 47 1 0 -2.239534 6.496795 3.633182 48 1 0 -1.354701 7.415226 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898410 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641970 4.240218 4.787180 0.000000 5 N 5.430701 3.905892 5.599214 2.832121 0.000000 6 N 5.895807 5.203397 6.231935 3.088022 1.348192 7 N 7.617037 5.371841 5.632141 4.460007 2.190068 8 N 2.554161 5.259352 7.416517 2.774401 4.358373 9 N 9.345096 12.691297 13.177729 9.032528 10.149285 10 C 7.181378 5.875949 6.198272 4.045356 2.079052 11 C 6.595186 4.062789 5.212977 3.771568 1.346074 12 C 4.082172 3.014662 5.819410 2.420244 1.442685 13 C 4.030384 2.884146 4.877173 1.400259 2.493412 14 C 2.843726 3.001171 5.875669 2.435816 3.841293 15 C 3.714187 3.809617 5.599392 2.948158 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320677 9.527833 4.987854 5.903057 18 C 2.541483 6.340437 8.785207 4.086975 5.318442 19 C 8.186118 11.573868 12.274892 7.997620 9.148206 20 C 3.980877 7.626936 9.489133 4.766857 6.027172 21 C 4.697981 8.715927 10.844398 6.089928 7.023118 22 C 6.071660 9.943293 11.644670 6.977593 7.933015 23 C 6.761599 10.213893 11.231653 6.782808 7.978616 24 C 6.292323 9.306438 9.928588 5.624357 7.115307 25 C 4.977393 7.985380 8.986784 4.485521 6.090918 26 C 5.255762 2.374225 3.622611 2.353468 3.021832 27 C 6.417353 3.623484 2.346008 2.642538 3.658386 28 C 7.585749 4.077983 1.340607 4.027824 4.680061 29 C 7.827125 3.615584 2.348804 4.939848 5.159413 30 C 6.910549 2.342822 3.606040 4.791377 4.727206 31 C 5.590326 1.354131 4.064713 3.680789 3.696753 32 H 7.958653 6.951036 6.861267 4.774663 3.120917 33 H 6.794856 3.464485 4.972696 4.250334 2.136359 34 H 4.125040 4.779873 5.735083 0.975352 3.190012 35 H 2.837853 2.280414 6.220945 3.353738 4.118996 36 H 2.449669 7.229997 10.607334 6.051931 6.827112 37 H 4.422242 8.722982 11.369990 6.590893 7.274539 38 H 6.770291 10.805760 12.693028 7.999805 8.783504 39 H 7.118047 9.749376 9.771577 5.811505 7.442703 40 H 4.918929 7.365150 7.976889 3.632597 5.589641 41 H 6.558009 4.511634 2.590806 2.242191 3.761011 42 H 8.861002 4.504017 2.591438 5.983624 6.128572 43 H 7.348253 2.553651 4.506439 5.760762 5.460258 44 H 4.157645 2.309339 6.128251 3.357542 2.073990 45 H 3.482617 3.832947 6.766296 2.730796 2.038834 46 H 4.209653 4.649936 5.476890 2.607624 5.160693 47 H 3.466754 4.391339 6.574077 3.932591 5.952671 48 H 4.608263 3.474723 4.879401 3.345553 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407444 6.399591 0.000000 9 N 9.147755 11.213719 7.629165 0.000000 10 C 1.320563 1.357126 5.695731 9.899186 0.000000 11 C 2.202454 1.319406 5.645928 11.307575 2.083457 12 C 2.425764 3.598469 3.370366 10.045695 3.464658 13 C 3.299302 4.400736 2.971881 10.016483 4.284945 14 C 4.597964 5.887666 2.477623 10.048624 5.715032 15 C 5.727994 6.915272 3.170483 10.356417 6.766448 16 C 4.681940 6.409821 1.303354 8.889254 5.953002 17 C 5.983626 8.011760 2.305145 7.757166 7.300070 18 C 5.197019 7.331401 1.377311 6.860093 6.498350 19 C 8.210816 10.337933 6.484091 1.162016 9.048365 20 C 5.583631 7.822390 2.460840 5.391211 6.796470 21 C 6.493454 8.751368 3.730163 4.830019 7.663101 22 C 7.220339 9.469320 4.874548 3.508034 8.277814 23 C 7.151541 9.348794 5.086616 2.591456 8.110702 24 C 6.331496 8.480354 4.247782 3.510869 7.290578 25 C 5.495768 7.678221 2.867031 4.833141 6.592545 26 C 4.047807 4.375081 4.429343 11.356319 4.673529 27 C 4.427011 4.466429 5.190007 11.531329 4.796132 28 C 5.519077 5.054730 6.539372 12.847352 5.656091 29 C 6.211278 5.533499 7.210299 13.932695 6.339058 30 C 5.947893 5.455655 6.688419 13.798165 6.246279 31 C 4.934783 4.898449 5.362024 12.575454 5.464427 32 H 2.099309 2.149225 6.308733 9.585597 1.081598 33 H 3.231160 2.146964 6.147775 12.257565 3.143788 34 H 3.198250 4.959849 1.940035 8.170488 4.321211 35 H 5.080251 6.138092 3.321386 10.944605 6.141167 36 H 6.850765 8.902075 3.348495 7.711348 8.151824 37 H 6.858270 9.078460 4.070719 5.633920 8.056177 38 H 8.050615 10.283096 5.833970 3.487420 9.077159 39 H 6.597239 8.623155 4.888288 3.493158 7.431677 40 H 5.087778 7.157488 2.517923 5.648651 6.159708 41 H 4.208788 4.508560 4.934874 10.726434 4.582096 42 H 7.160716 6.261830 8.283991 14.935701 7.167769 43 H 6.743663 6.137944 7.447229 14.707748 7.019599 44 H 3.253560 3.964678 4.090119 10.980788 4.115315 45 H 2.502573 4.182252 2.757483 9.223701 3.735545 46 H 5.619890 6.927981 2.987945 9.629836 6.637205 47 H 6.623555 7.908473 3.466885 10.530178 7.726163 48 H 6.082412 6.931894 4.177897 11.320047 6.979336 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369743 1.552581 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965328 2.520033 1.502987 2.479412 17 C 7.200646 4.781536 4.814415 3.912116 4.671186 18 C 6.653075 4.379668 4.269477 3.668593 4.344505 19 C 10.345564 8.967802 8.932331 8.917770 9.256029 20 C 7.362024 5.360789 5.283602 4.931354 5.474618 21 C 8.355223 6.404936 6.529030 6.143692 6.764602 22 C 9.231560 7.485499 7.596225 7.341413 7.878849 23 C 9.227457 7.676944 7.631443 7.540367 7.927117 24 C 8.336116 6.830743 6.599259 6.595192 6.865337 25 C 7.360769 5.630800 5.342876 5.233301 5.556220 26 C 3.298544 2.513519 1.523522 2.534445 2.996438 27 C 3.697010 3.578313 2.531584 3.620624 3.664303 28 C 4.367182 4.718799 3.806459 4.768362 4.659539 29 C 4.692721 5.077796 4.349494 5.121800 5.099155 30 C 4.379340 4.391188 3.847979 4.419978 4.640403 31 C 3.689195 3.108520 2.562030 3.122544 3.617471 32 H 3.127792 4.450580 5.212161 6.616900 7.616006 33 H 1.081251 2.861441 3.567817 4.866343 5.897118 34 H 4.331500 2.644311 1.922163 2.491938 3.088022 35 H 4.919497 2.741594 2.168123 1.093890 2.155003 36 H 8.121495 5.739921 5.873741 4.948481 5.670677 37 H 8.602709 6.557170 6.819699 6.309597 7.042939 38 H 10.072304 8.348298 8.559053 8.273625 8.858614 39 H 8.581079 7.288046 6.941259 7.071715 7.207657 40 H 6.804841 5.139547 4.623166 4.606740 4.782841 41 H 3.967097 3.815768 2.721548 3.861043 3.816137 42 H 5.525352 6.125503 5.433292 6.173158 6.064319 43 H 5.038034 5.072266 4.697020 5.094320 5.353669 44 H 2.734477 1.091648 2.187362 2.820475 4.229291 45 H 3.303463 1.091639 2.176962 2.726908 4.170088 46 H 6.042053 4.213964 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609110 5.698091 0.000000 20 C 3.594274 2.534711 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941111 3.761870 2.452637 2.423042 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241379 5.755246 10.300163 6.765642 27 C 4.871231 7.236135 6.556593 10.540031 7.376695 28 C 6.125651 8.527967 7.909055 11.876575 8.756629 29 C 6.573433 8.982764 8.551637 12.922252 9.550058 30 C 5.866977 8.208800 7.960309 12.737006 9.094015 31 C 4.524784 6.846646 6.606911 11.493843 7.764302 32 H 6.732507 7.888357 6.999148 8.828225 7.084278 33 H 5.726788 7.628292 7.211465 11.266637 8.067324 34 H 2.451104 4.200381 3.185383 7.108879 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213957 6.603451 2.937840 37 H 4.826420 2.740227 2.728120 4.582708 2.161615 38 H 6.864515 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593831 2.150249 41 H 4.889459 7.136066 6.280206 9.778163 6.913796 42 H 7.638219 10.049857 9.628576 13.940958 10.620975 43 H 6.510791 8.766365 8.659658 13.628459 9.868003 44 H 3.388305 5.143717 5.011411 9.887127 6.131581 45 H 2.546027 3.913092 3.528341 8.131799 4.476688 46 H 2.764295 4.797985 4.187320 8.566621 5.081698 47 H 2.690422 4.481691 4.391620 9.421620 5.574945 48 H 3.434131 5.704589 5.400961 10.235593 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401527 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037598 9.080602 9.038034 7.930061 6.717721 27 C 8.707727 9.617751 9.376164 8.155202 7.068186 28 C 10.090596 11.001339 10.736285 9.493942 8.430752 29 C 10.847252 11.857697 11.719388 10.531993 9.387515 30 C 10.325626 11.435617 11.459812 10.366928 9.134055 31 C 8.970774 10.104164 10.188846 9.147707 7.883550 32 H 7.856342 8.302378 8.032832 7.270360 6.765215 33 H 9.090414 10.050061 10.099600 9.188375 8.133986 34 H 5.120950 6.012346 5.856927 4.738832 3.549826 35 H 6.800446 8.070159 8.399507 7.541862 6.166782 36 H 2.929409 4.249296 5.271605 5.283643 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262537 9.057903 8.684974 7.412166 6.426449 42 H 11.924952 12.924542 12.757690 11.549906 10.427112 43 H 11.052803 12.215039 12.322642 11.275967 10.010498 44 H 7.097357 8.255521 8.567670 7.788489 6.551787 45 H 5.418698 6.521399 6.821672 6.100856 4.908235 46 H 6.437715 7.422975 7.300841 6.143239 4.914354 47 H 6.771940 7.925520 8.078733 7.113237 5.803315 48 H 7.827888 8.929392 8.929065 7.816121 6.534960 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380417 2.724132 2.395103 1.384801 32 H 5.649041 5.638982 6.474534 7.246112 7.254689 33 H 3.121878 3.604806 4.014626 4.035509 3.598849 34 H 3.194433 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295115 8.312035 9.598533 10.022271 9.203344 37 H 8.338225 9.149176 10.518459 11.160995 10.515030 38 H 10.059380 10.641806 12.027396 12.854200 12.386081 39 H 8.155154 8.195952 9.481298 10.612250 10.588794 40 H 5.896986 6.131473 7.471932 8.478040 8.316509 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965855 4.034611 45 H 3.459108 4.487518 5.711463 6.131350 5.425713 46 H 3.320582 3.653288 4.737905 5.443981 5.226279 47 H 4.006245 4.726044 5.640877 5.962961 5.409415 48 H 2.663619 3.188238 3.928230 4.239071 3.853190 31 32 33 34 35 31 C 0.000000 32 H 6.506830 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433169 4.951912 4.910481 0.000000 35 H 2.824019 7.117038 4.795812 3.492951 0.000000 36 H 7.843571 8.688673 8.556284 5.241776 5.201964 37 H 9.137489 8.315082 9.275445 5.649706 6.813027 38 H 11.038946 9.057750 10.896026 7.036249 8.940052 39 H 9.446143 7.324176 9.455355 5.024243 8.080819 40 H 7.124807 6.403500 7.536298 2.762067 5.623165 41 H 3.368414 5.283129 4.149011 3.165932 4.518270 42 H 3.389596 8.032578 4.802497 6.928984 6.056088 43 H 2.135099 8.047878 4.126005 6.554352 4.566536 44 H 2.794039 5.150830 2.702180 3.633598 2.572184 45 H 4.099028 4.582076 3.798096 2.546472 3.019065 46 H 4.247927 7.379910 6.214272 2.662288 3.061599 47 H 4.429263 8.570765 6.827299 3.900319 2.516914 48 H 3.068383 7.874468 5.718092 3.756733 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309155 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298198 4.957104 4.301408 0.000000 40 H 4.758647 4.297479 4.956860 2.475170 0.000000 41 H 8.213063 8.815031 10.103624 7.350897 5.444919 42 H 11.085365 12.244304 13.926231 11.589038 9.497607 43 H 9.711228 11.158576 13.134058 11.550440 9.235035 44 H 6.035349 7.109108 9.065097 8.302740 6.104956 45 H 4.819080 5.519185 7.341719 6.673092 4.592415 46 H 5.809589 6.874464 8.449168 6.369760 4.033478 47 H 5.372385 6.959679 8.856040 7.531701 5.145094 48 H 6.701133 8.108010 9.919669 8.081820 5.695779 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965281 4.514080 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492365 6.400424 6.061846 4.762902 4.395576 47 H 4.894383 6.878344 5.989841 4.918715 4.817700 48 H 3.550520 5.137166 4.551635 4.417715 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212269039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000020 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 1350. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 3008 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1350. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2441 2176. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000352 -0.000001094 -0.000000803 2 9 0.000000002 -0.000000236 -0.000000221 3 9 0.000001071 0.000001346 0.000000478 4 8 0.000000468 0.000000298 -0.000000181 5 7 -0.000000728 0.000000673 0.000000230 6 7 -0.000000551 0.000000289 0.000000975 7 7 -0.000001067 0.000000849 0.000001020 8 7 -0.000000151 -0.000000320 -0.000000440 9 7 -0.000000266 -0.000000078 0.000000036 10 6 -0.000000794 0.000000546 0.000001114 11 6 -0.000000909 0.000000270 0.000000919 12 6 -0.000000323 -0.000000421 0.000000046 13 6 -0.000000176 0.000000643 0.000000040 14 6 0.000000326 -0.000000348 -0.000000505 15 6 0.000000817 -0.000000200 -0.000000483 16 6 0.000000384 -0.000000551 -0.000000407 17 6 -0.000000127 -0.000000897 -0.000000860 18 6 -0.000000059 -0.000000840 -0.000000294 19 6 -0.000000200 -0.000000251 0.000000045 20 6 -0.000000144 -0.000000534 -0.000000330 21 6 -0.000000421 -0.000000783 -0.000000649 22 6 -0.000000205 -0.000000798 -0.000000366 23 6 -0.000000348 -0.000000228 -0.000000089 24 6 -0.000000057 0.000000005 -0.000000107 25 6 0.000000132 -0.000000212 -0.000000112 26 6 0.000000444 0.000000233 0.000000146 27 6 0.000000570 0.000000731 0.000000338 28 6 0.000000437 0.000001092 0.000000539 29 6 0.000000767 0.000000768 0.000000212 30 6 0.000000369 0.000000395 0.000000161 31 6 0.000000065 0.000000353 0.000000030 32 1 -0.000000943 0.000000873 0.000001318 33 1 -0.000000579 0.000000451 0.000000827 34 1 0.000000138 0.000000020 0.000000377 35 1 0.000000119 -0.000000483 -0.000000450 36 1 -0.000000301 -0.000001372 -0.000000827 37 1 -0.000000624 -0.000001079 -0.000000548 38 1 -0.000000631 -0.000000908 -0.000000365 39 1 0.000000244 0.000000256 0.000000109 40 1 0.000000277 0.000000066 -0.000000140 41 1 0.000000619 0.000000906 0.000000359 42 1 0.000000758 0.000000998 0.000000406 43 1 0.000000294 0.000000261 0.000000063 44 1 -0.000000519 -0.000000238 0.000000060 45 1 -0.000000603 -0.000000183 0.000000211 46 1 0.000000915 0.000000086 -0.000000515 47 1 0.000000900 -0.000000398 -0.000000859 48 1 0.000000964 0.000000044 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001372 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000074 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 91 DE= 2.23D-11 DEPred=-1.94D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00267 0.00319 0.00366 0.00773 Eigenvalues --- 0.00903 0.00990 0.01408 0.01529 0.01656 Eigenvalues --- 0.01807 0.01889 0.02044 0.02078 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02196 Eigenvalues --- 0.02208 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02306 0.02405 Eigenvalues --- 0.02464 0.02500 0.02781 0.03163 0.04518 Eigenvalues --- 0.04731 0.04927 0.05177 0.05443 0.05568 Eigenvalues --- 0.05620 0.06049 0.06506 0.06900 0.07198 Eigenvalues --- 0.07787 0.08334 0.08892 0.09642 0.12689 Eigenvalues --- 0.14928 0.15499 0.15854 0.15929 0.15975 Eigenvalues --- 0.15987 0.16002 0.16006 0.16011 0.16012 Eigenvalues --- 0.16027 0.16132 0.16146 0.16860 0.18814 Eigenvalues --- 0.19330 0.19728 0.21366 0.21945 0.22044 Eigenvalues --- 0.22291 0.22961 0.23007 0.23590 0.23745 Eigenvalues --- 0.23915 0.24610 0.24675 0.24915 0.24977 Eigenvalues --- 0.25079 0.25185 0.25360 0.25865 0.26819 Eigenvalues --- 0.28192 0.29362 0.30367 0.30628 0.31864 Eigenvalues --- 0.33282 0.33682 0.34313 0.34458 0.34525 Eigenvalues --- 0.34634 0.34721 0.34807 0.35250 0.35346 Eigenvalues --- 0.35424 0.35476 0.35481 0.35506 0.35534 Eigenvalues --- 0.35783 0.35994 0.36125 0.36179 0.37004 Eigenvalues --- 0.39108 0.39765 0.41312 0.42333 0.42517 Eigenvalues --- 0.43232 0.44559 0.45563 0.45676 0.46741 Eigenvalues --- 0.47009 0.47120 0.47521 0.47813 0.47924 Eigenvalues --- 0.48204 0.48687 0.49857 0.50728 0.51544 Eigenvalues --- 0.53013 0.53917 0.54836 0.56234 0.59500 Eigenvalues --- 0.63596 0.65744 1.26670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.02052371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34941322D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91967 0.00000 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3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.380392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961770 7.972971 6.685674 2 9 0 -2.018490 10.802724 2.800188 3 9 0 2.366580 9.395222 -0.054844 4 8 0 1.083380 8.432581 4.455567 5 7 0 1.115329 11.190454 5.099050 6 7 0 2.097019 10.918157 5.982092 7 7 0 2.730038 12.575659 4.579131 8 7 0 -0.484680 7.382118 6.489046 9 7 0 3.758505 4.215853 11.982160 10 6 0 3.039207 11.773549 5.629286 11 6 0 1.511136 12.175299 4.271203 12 6 0 -0.112706 10.433346 5.106644 13 6 0 -0.057030 9.194294 4.172751 14 6 0 -1.349035 8.335051 4.371637 15 6 0 -1.352166 7.108863 3.451825 16 6 0 -1.469122 7.889809 5.802129 17 6 0 -2.181892 7.279908 8.045556 18 6 0 -0.861539 7.036549 7.767930 19 6 0 2.977796 4.698279 11.269392 20 6 0 0.125556 6.445498 8.681325 21 6 0 -0.111891 6.374200 10.061049 22 6 0 0.817388 5.800591 10.912232 23 6 0 2.015278 5.290106 10.393831 24 6 0 2.267849 5.364693 9.018326 25 6 0 1.329315 5.937620 8.175088 26 6 0 0.056489 9.651384 2.723855 27 6 0 1.173934 9.306750 1.963453 28 6 0 1.281484 9.742305 0.651787 29 6 0 0.308411 10.522354 0.047123 30 6 0 -0.810994 10.873870 0.793772 31 6 0 -0.916155 10.437336 2.103754 32 1 0 3.982964 11.823876 6.155256 33 1 0 0.886122 12.564638 3.479448 34 1 0 0.931542 8.013624 5.323169 35 1 0 -2.212457 8.963224 4.133944 36 1 0 -2.731943 7.071865 8.951965 37 1 0 -1.024001 6.787138 10.479762 38 1 0 0.627653 5.752037 11.979100 39 1 0 3.196181 4.971117 8.618306 40 1 0 1.519929 5.990309 7.109035 41 1 0 1.954618 8.701585 2.407152 42 1 0 0.428277 10.844594 -0.981049 43 1 0 -1.604696 11.481724 0.373490 44 1 0 -0.937384 11.088951 4.820666 45 1 0 -0.265809 10.108329 6.137469 46 1 0 -0.463401 6.500617 3.634183 47 1 0 -2.239511 6.496780 3.633176 48 1 0 -1.354670 7.415210 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898396 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430682 3.905883 5.599206 2.832129 0.000000 6 N 5.895803 5.203388 6.231901 3.088015 1.348193 7 N 7.617017 5.371821 5.632141 4.460029 2.190068 8 N 2.554162 5.259352 7.416520 2.774404 4.358387 9 N 9.345094 12.691302 13.177738 9.032535 10.149317 10 C 7.181370 5.875934 6.198242 4.045362 2.079052 11 C 6.595159 4.062771 5.212993 3.771592 1.346074 12 C 4.082150 3.014663 5.819409 2.420244 1.442685 13 C 4.030376 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714201 3.809623 5.599397 2.948153 5.045916 16 C 1.736538 4.218830 7.161216 2.936511 4.250642 17 C 1.714008 6.320665 9.527834 4.987852 5.903044 18 C 2.541483 6.340431 8.785209 4.086975 5.318444 19 C 8.186117 11.573872 12.274900 7.997626 9.148236 20 C 3.980876 7.626934 9.489136 4.766860 6.027184 21 C 4.697982 8.715908 10.844386 6.089913 7.023091 22 C 6.071661 9.943279 11.644661 6.977582 7.932999 23 C 6.761597 10.213895 11.231661 6.782813 7.978641 24 C 6.292320 9.306456 9.928612 5.624382 7.115371 25 C 4.977391 7.985398 8.986808 4.485549 6.090982 26 C 5.255756 2.374225 3.622611 2.353468 3.021825 27 C 6.417351 3.623484 2.346008 2.642538 3.658380 28 C 7.585746 4.077983 1.340607 4.027824 4.680053 29 C 7.827120 3.615584 2.348804 4.939849 5.159403 30 C 6.910541 2.342822 3.606040 4.791377 4.727194 31 C 5.590316 1.354131 4.064713 3.680789 3.696743 32 H 7.958652 6.951020 6.861224 4.774664 3.120917 33 H 6.794820 3.464464 4.972743 4.250367 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190024 35 H 2.837851 2.280414 6.220944 3.353738 4.118997 36 H 2.449671 7.229985 10.607334 6.051928 6.827095 37 H 4.422244 8.722946 11.369963 6.590861 7.274474 38 H 6.770293 10.805736 12.693009 7.999784 8.783467 39 H 7.118044 9.749407 9.771617 5.811545 7.442799 40 H 4.918924 7.365182 7.976930 3.632651 5.589744 41 H 6.558010 4.511634 2.590806 2.242191 3.761009 42 H 8.860998 4.504017 2.591438 5.983624 6.128561 43 H 7.348242 2.553650 4.506439 5.760762 5.460247 44 H 4.157611 2.309340 6.128254 3.357542 2.073989 45 H 3.482598 3.832952 6.766294 2.730794 2.038835 46 H 4.209664 4.649943 5.476902 2.607621 5.160697 47 H 3.466777 4.391341 6.574080 3.932588 5.952672 48 H 4.608277 3.474732 4.879400 3.345544 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407464 6.399614 0.000000 9 N 9.147799 11.213783 7.629164 0.000000 10 C 1.320563 1.357126 5.695756 9.899251 0.000000 11 C 2.202454 1.319406 5.645945 11.307621 2.083457 12 C 2.425765 3.598468 3.370369 10.045706 3.464658 13 C 3.299294 4.400741 2.971883 10.016489 4.284943 14 C 4.597965 5.887669 2.477622 10.048622 5.715034 15 C 5.727988 6.915278 3.170475 10.356402 6.766446 16 C 4.681948 6.409825 1.303353 8.889252 5.953011 17 C 5.983629 8.011750 2.305145 7.757164 7.300071 18 C 5.197034 7.331412 1.377311 6.860092 6.498368 19 C 8.210858 10.337992 6.484091 1.162016 9.048426 20 C 5.583655 7.822416 2.460840 5.391210 6.796502 21 C 6.493437 8.751348 3.730158 4.830020 7.663088 22 C 7.220334 9.469316 4.874545 3.508034 8.277815 23 C 7.151579 9.348845 5.086615 2.591456 8.110755 24 C 6.331576 8.480454 4.247785 3.510868 7.290680 25 C 5.495848 7.678313 2.867035 4.833140 6.592640 26 C 4.047787 4.375077 4.429345 11.356325 4.673513 27 C 4.426983 4.466431 5.190010 11.531337 4.796111 28 C 5.519047 5.054724 6.539374 12.847360 5.656062 29 C 6.211250 5.533484 7.210301 13.932702 6.339028 30 C 5.947871 5.455634 6.688420 13.798171 6.246253 31 C 4.934766 4.898433 5.362025 12.575460 5.464406 32 H 2.099310 2.149225 6.308761 9.585677 1.081598 33 H 3.231160 2.146963 6.147788 12.257606 3.143788 34 H 3.198254 4.959874 1.940040 8.170492 4.321226 35 H 5.080255 6.138089 3.321387 10.944606 6.141168 36 H 6.850765 8.902060 3.348495 7.711342 8.151822 37 H 6.858215 9.078393 4.070710 5.633922 8.056120 38 H 8.050586 10.283063 5.833965 3.487421 9.077133 39 H 6.597353 8.623299 4.888294 3.493156 7.431821 40 H 5.087899 7.157626 2.517931 5.648651 6.159848 41 H 4.208760 4.508572 4.934878 10.726442 4.582079 42 H 7.160687 6.261813 8.283993 14.935709 7.167736 43 H 6.743643 6.137918 7.447229 14.707753 7.019572 44 H 3.253564 3.964672 4.090115 10.980794 4.115315 45 H 2.502582 4.182252 2.757487 9.223708 3.735551 46 H 5.619883 6.927996 2.987933 9.629815 6.637207 47 H 6.623554 7.908478 3.466879 10.530163 7.726164 48 H 6.082399 6.931895 4.177889 11.320031 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369752 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876960 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965323 2.520031 1.502987 2.479412 17 C 7.200628 4.781516 4.814408 3.912116 4.671195 18 C 6.653077 4.379660 4.269474 3.668592 4.344503 19 C 10.345606 8.967811 8.932336 8.917768 9.256016 20 C 7.362040 5.360787 5.283602 4.931352 5.474612 21 C 8.355195 6.404904 6.529012 6.143686 6.764603 22 C 9.231547 7.485476 7.596212 7.341407 7.878846 23 C 9.227492 7.676951 7.631447 7.540365 7.927105 24 C 8.336195 6.830778 6.599280 6.595195 6.865316 25 C 7.360843 5.630836 5.342900 5.233304 5.556200 26 C 3.298549 2.513518 1.523521 2.534446 2.996442 27 C 3.697025 3.578312 2.531584 3.620625 3.664307 28 C 4.367193 4.718798 3.806458 4.768362 4.659544 29 C 4.692721 5.077796 4.349494 5.121801 5.099160 30 C 4.379330 4.391189 3.847979 4.419978 4.640409 31 C 3.689186 3.108520 2.562030 3.122544 3.617477 32 H 3.127793 4.450581 5.212156 6.616902 7.616002 33 H 1.081251 2.861439 3.567832 4.866347 5.897133 34 H 4.331524 2.644313 1.922165 2.491939 3.088016 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121471 5.739900 5.873734 4.948483 5.670687 37 H 8.602639 6.557109 6.819664 6.309585 7.042946 38 H 10.072265 8.348259 8.559031 8.273618 8.858616 39 H 8.581196 7.288103 6.941294 7.071721 7.207631 40 H 6.804959 5.139615 4.623211 4.606747 4.782810 41 H 3.967121 3.815767 2.721549 3.861045 3.816140 42 H 5.525352 6.125503 5.433292 6.173158 6.064325 43 H 5.038018 5.072266 4.697019 5.094319 5.353675 44 H 2.734467 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726913 4.170090 46 H 6.042070 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027775 2.501814 3.716849 1.401822 22 C 5.975459 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241373 5.755244 10.300169 6.765643 27 C 4.871232 7.236134 6.556594 10.540039 7.376697 28 C 6.125651 8.527965 7.909056 11.876582 8.756631 29 C 6.573432 8.982760 8.551636 12.922259 9.550059 30 C 5.866975 8.208794 7.960306 12.737012 9.094014 31 C 4.524782 6.846638 6.606908 11.493848 7.764301 32 H 6.732519 7.888366 6.999173 8.828300 7.084318 33 H 5.726784 7.628265 7.211461 11.266673 8.067333 34 H 2.451106 4.200381 3.185384 7.108884 3.792868 35 H 2.118397 4.258543 4.329308 9.800157 5.699467 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826413 2.740236 2.728118 4.582709 2.161614 38 H 6.864510 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880665 4.631872 2.674021 3.406832 40 H 3.774987 4.030337 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280209 9.778171 6.913800 42 H 7.638218 10.049853 9.628575 13.940965 10.620977 43 H 6.510788 8.766356 8.659654 13.628464 9.868002 44 H 3.388293 5.143688 5.011395 9.887132 6.131573 45 H 2.546026 3.913072 3.528333 8.131804 4.476684 46 H 2.764294 4.797990 4.187315 8.566602 5.081687 47 H 2.690425 4.481707 4.391623 9.421607 5.574941 48 H 3.434131 5.704596 5.400959 10.235578 6.523060 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037581 9.080589 9.038038 7.930082 6.717743 27 C 8.707713 9.617740 9.376170 8.155225 7.068209 28 C 10.090582 11.001329 10.736291 9.493965 8.430775 29 C 10.847237 11.857685 11.719393 10.532015 9.387536 30 C 10.325609 11.435604 11.459815 10.366947 9.134074 31 C 8.970756 10.104151 10.188850 9.147726 7.883570 32 H 7.856337 8.302388 8.032898 7.270476 6.765322 33 H 9.090381 10.050042 10.099629 9.188446 8.134053 34 H 5.120935 6.012335 5.856932 4.738854 3.549853 35 H 6.800441 8.070155 8.399507 7.541866 6.166787 36 H 2.929416 4.249299 5.271599 5.283632 4.287642 37 H 1.085257 2.133312 3.389057 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262525 9.057894 8.684981 7.412191 6.426475 42 H 11.924937 12.924531 12.757695 11.549928 10.427132 43 H 11.052786 12.215026 12.322645 11.275986 10.010516 44 H 7.097319 8.255493 8.567671 7.788517 6.551815 45 H 5.418662 6.521372 6.821675 6.100888 4.908271 46 H 6.437713 7.422968 7.300823 6.143211 4.914327 47 H 6.771953 7.925526 8.078721 7.113210 5.803287 48 H 7.827886 8.929387 8.929051 7.816101 6.534942 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380416 2.724131 2.395103 1.384801 32 H 5.649021 5.638952 6.474496 7.246073 7.254657 33 H 3.121900 3.604846 4.014665 4.035533 3.598855 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295110 8.312033 9.598532 10.022267 9.203337 37 H 8.338192 9.149146 10.518430 11.160963 10.514996 38 H 10.059359 10.641786 12.027376 12.854179 12.386059 39 H 8.155190 8.195991 9.481336 10.612287 10.588829 40 H 5.897027 6.131517 7.471973 8.478078 8.316545 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729652 3.974617 4.910844 4.965859 4.034615 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320590 3.653298 4.737917 5.443993 5.226290 47 H 4.006246 4.726046 5.640880 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239075 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506806 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951925 4.910509 0.000000 35 H 2.824018 7.117040 4.795805 3.492953 0.000000 36 H 7.843563 8.688680 8.556249 5.241774 5.201964 37 H 9.137455 8.315033 9.275369 5.649678 6.813015 38 H 11.038924 9.057731 10.895982 7.036231 8.940046 39 H 9.446177 7.324339 9.455464 5.024278 8.080828 40 H 7.124843 6.403650 7.536406 2.762122 5.623174 41 H 3.368415 5.283102 4.149057 3.165932 4.518271 42 H 3.389596 8.032536 4.802521 6.928984 6.056086 43 H 2.135099 8.047846 4.125997 6.554353 4.566534 44 H 2.794041 5.150831 2.702164 3.633598 2.572182 45 H 4.099031 4.582083 3.798089 2.546473 3.019076 46 H 4.247936 7.379909 6.214299 2.662279 3.061599 47 H 4.429265 8.570766 6.827307 3.900316 2.516912 48 H 3.068390 7.874453 5.718108 3.756723 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309177 0.000000 38 H 4.710879 2.459149 0.000000 39 H 6.298184 4.957105 4.301408 0.000000 40 H 4.758632 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.815004 10.103606 7.350939 5.444967 42 H 11.085361 12.244273 13.926211 11.589074 9.497644 43 H 9.711219 11.158542 13.134035 11.550473 9.235068 44 H 6.035317 7.109041 9.065052 8.302790 6.105012 45 H 4.819058 5.519118 7.341676 6.673146 4.592482 46 H 5.809597 6.874468 8.449166 6.369725 4.033436 47 H 5.372404 6.959706 8.856055 7.531661 5.145045 48 H 6.701143 8.108013 9.919667 8.081794 5.695751 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965286 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492374 6.400437 6.061856 4.762900 4.395574 47 H 4.894386 6.878346 5.989842 4.918710 4.817704 48 H 3.550516 5.137171 4.551644 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0209167541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000020 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 2788 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001087 -0.000000713 2 9 -0.000000048 -0.000000205 -0.000000170 3 9 0.000000928 0.000001383 0.000000570 4 8 0.000000397 0.000000455 -0.000000138 5 7 -0.000000834 0.000000119 0.000000785 6 7 -0.000000804 0.000000519 0.000000622 7 7 -0.000000581 0.000000713 0.000001291 8 7 0.000000010 -0.000000309 -0.000000484 9 7 -0.000000299 -0.000000068 0.000000032 10 6 -0.000000866 0.000000803 0.000000994 11 6 -0.000000738 0.000000335 0.000000821 12 6 -0.000000271 -0.000000031 0.000000117 13 6 0.000000015 0.000000125 0.000000000 14 6 0.000000292 -0.000000338 -0.000000461 15 6 0.000000749 -0.000000144 -0.000000523 16 6 0.000000133 -0.000000562 -0.000000419 17 6 -0.000000271 -0.000001036 -0.000000804 18 6 -0.000000089 -0.000000698 -0.000000351 19 6 -0.000000140 -0.000000242 0.000000057 20 6 -0.000000110 -0.000000550 -0.000000388 21 6 -0.000000440 -0.000000857 -0.000000464 22 6 -0.000000486 -0.000000702 -0.000000332 23 6 -0.000000177 -0.000000335 -0.000000094 24 6 0.000000087 -0.000000029 -0.000000063 25 6 0.000000037 -0.000000058 -0.000000215 26 6 0.000000323 0.000000285 0.000000109 27 6 0.000000508 0.000000757 0.000000362 28 6 0.000000713 0.000001010 0.000000349 29 6 0.000000676 0.000000780 0.000000302 30 6 0.000000337 0.000000420 0.000000176 31 6 0.000000200 0.000000240 -0.000000007 32 1 -0.000001062 0.000000855 0.000001256 33 1 -0.000000718 0.000000504 0.000000655 34 1 0.000000085 0.000000078 0.000000292 35 1 0.000000178 -0.000000429 -0.000000457 36 1 -0.000000368 -0.000001323 -0.000000904 37 1 -0.000000600 -0.000001163 -0.000000552 38 1 -0.000000654 -0.000000941 -0.000000358 39 1 0.000000285 0.000000285 0.000000070 40 1 0.000000341 0.000000057 -0.000000125 41 1 0.000000603 0.000000883 0.000000393 42 1 0.000000768 0.000001012 0.000000370 43 1 0.000000303 0.000000273 0.000000031 44 1 -0.000000581 -0.000000224 0.000000136 45 1 -0.000000548 -0.000000278 0.000000113 46 1 0.000000940 0.000000085 -0.000000489 47 1 0.000000933 -0.000000406 -0.000000871 48 1 0.000000942 0.000000034 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000563 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 0.000000049 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 92 DE= 2.36D-11 DEPred=-2.38D-11 R=-9.93D-01 Trust test=-9.93D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00227 0.00283 0.00303 0.00363 0.00772 Eigenvalues --- 0.00893 0.00996 0.01376 0.01543 0.01654 Eigenvalues --- 0.01806 0.01889 0.02043 0.02075 0.02079 Eigenvalues --- 0.02139 0.02151 0.02183 0.02186 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02245 Eigenvalues --- 0.02256 0.02265 0.02272 0.02307 0.02406 Eigenvalues --- 0.02448 0.02496 0.02782 0.03150 0.04414 Eigenvalues --- 0.04713 0.04871 0.05184 0.05453 0.05570 Eigenvalues --- 0.05619 0.06077 0.06520 0.06919 0.07350 Eigenvalues --- 0.07842 0.08335 0.08888 0.09625 0.12696 Eigenvalues --- 0.14938 0.15518 0.15795 0.15929 0.15981 Eigenvalues --- 0.15987 0.16002 0.16006 0.16009 0.16012 Eigenvalues --- 0.16032 0.16131 0.16140 0.16845 0.18868 Eigenvalues --- 0.19319 0.19791 0.21365 0.21713 0.21985 Eigenvalues --- 0.22273 0.22980 0.23019 0.23576 0.23769 Eigenvalues --- 0.23903 0.24497 0.24698 0.24918 0.24974 Eigenvalues --- 0.25090 0.25139 0.25374 0.25863 0.26742 Eigenvalues --- 0.28125 0.29363 0.30375 0.30625 0.31935 Eigenvalues --- 0.33317 0.33602 0.34279 0.34468 0.34525 Eigenvalues --- 0.34607 0.34721 0.34806 0.35287 0.35348 Eigenvalues --- 0.35424 0.35473 0.35483 0.35508 0.35537 Eigenvalues --- 0.35783 0.35994 0.36129 0.36246 0.37019 Eigenvalues --- 0.39086 0.39765 0.41283 0.42311 0.42496 Eigenvalues --- 0.43103 0.44451 0.45178 0.45570 0.46742 Eigenvalues --- 0.47004 0.47107 0.47566 0.47836 0.48027 Eigenvalues --- 0.48211 0.48811 0.49781 0.50963 0.51187 Eigenvalues --- 0.53006 0.53903 0.54827 0.56299 0.59489 Eigenvalues --- 0.63691 0.65925 1.26657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.36256027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27418057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90431 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 -0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00001 -0.00001 3.11786 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10721 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10432 0.00000 0.00000 0.00000 0.00000 -3.10432 D13 0.04524 0.00000 0.00000 0.00000 0.00000 0.04525 D14 -1.58355 -0.00000 0.00000 -0.00002 -0.00002 -1.58357 D15 2.55362 -0.00000 0.00000 -0.00002 -0.00002 2.55360 D16 0.51162 -0.00000 0.00000 -0.00002 -0.00002 0.51159 D17 1.51156 -0.00000 0.00000 -0.00002 -0.00002 1.51153 D18 -0.63446 -0.00000 0.00000 -0.00003 -0.00003 -0.63448 D19 -2.67646 -0.00000 0.00000 -0.00003 -0.00003 -2.67649 D20 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D23 -3.13586 0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00415 -0.00000 0.00000 0.00000 0.00000 0.00415 D25 3.13741 0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 0.00001 0.00001 -3.12467 D28 0.01294 0.00000 0.00000 -0.00000 -0.00000 0.01294 D29 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D30 0.90108 -0.00000 0.00000 -0.00001 -0.00001 0.90107 D31 3.01985 -0.00000 0.00000 -0.00001 -0.00001 3.01984 D32 -1.15019 -0.00000 0.00000 -0.00001 -0.00001 -1.15021 D33 3.03379 -0.00000 0.00000 -0.00001 -0.00001 3.03378 D34 -1.13063 -0.00000 0.00000 -0.00001 -0.00001 -1.13064 D35 0.98251 0.00000 0.00000 -0.00001 -0.00001 0.98250 D36 -1.16052 -0.00000 0.00000 -0.00001 -0.00001 -1.16053 D37 0.95825 -0.00000 0.00000 -0.00001 -0.00001 0.95824 D38 3.07139 0.00000 0.00000 -0.00001 -0.00001 3.07138 D39 -1.04338 0.00000 0.00000 -0.00001 -0.00001 -1.04338 D40 1.08499 -0.00000 0.00000 -0.00001 -0.00001 1.08498 D41 -3.13419 0.00000 0.00000 -0.00001 -0.00001 -3.13420 D42 3.12512 0.00000 0.00000 -0.00001 -0.00001 3.12512 D43 -1.02970 -0.00000 0.00000 -0.00001 -0.00001 -1.02970 D44 1.03431 0.00000 0.00000 -0.00001 -0.00001 1.03430 D45 1.01971 -0.00000 0.00000 -0.00001 -0.00001 1.01971 D46 -3.13510 -0.00000 0.00000 -0.00001 -0.00001 -3.13511 D47 -1.07110 -0.00000 0.00000 -0.00000 -0.00000 -1.07110 D48 -0.01880 0.00000 0.00000 0.00000 0.00000 -0.01879 D49 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D50 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 D51 -1.05967 -0.00000 0.00000 0.00000 0.00000 -1.05967 D52 -2.11628 0.00000 0.00000 0.00000 0.00000 -2.11628 D53 1.04382 0.00000 0.00000 0.00000 0.00000 1.04382 D54 1.00295 -0.00000 0.00000 -0.00000 -0.00000 1.00294 D55 3.09920 -0.00000 0.00000 -0.00000 -0.00000 3.09919 D56 -1.09085 -0.00000 0.00000 -0.00000 -0.00000 -1.09085 D57 -1.13508 -0.00000 0.00000 -0.00001 -0.00001 -1.13508 D58 0.96117 -0.00000 0.00000 -0.00001 -0.00001 0.96117 D59 3.05432 -0.00000 0.00000 -0.00001 -0.00001 3.05431 D60 3.08216 -0.00000 0.00000 -0.00001 -0.00001 3.08216 D61 -1.10477 0.00000 0.00000 -0.00001 -0.00001 -1.10478 D62 0.98837 0.00000 0.00000 -0.00001 -0.00001 0.98836 D63 2.35942 0.00000 0.00000 0.00002 0.00002 2.35944 D64 -0.80839 0.00000 0.00000 0.00002 0.00002 -0.80837 D65 -1.77616 0.00000 0.00000 0.00002 0.00002 -1.77613 D66 1.33922 0.00000 0.00000 0.00002 0.00002 1.33924 D67 0.29864 0.00000 0.00000 0.00002 0.00002 0.29866 D68 -2.86917 0.00000 0.00000 0.00002 0.00002 -2.86915 D69 -0.01265 -0.00000 0.00000 -0.00000 -0.00000 -0.01265 D70 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D71 3.10250 0.00000 0.00000 0.00000 0.00000 3.10251 D72 -0.02255 0.00000 0.00000 0.00000 0.00000 -0.02254 D73 2.87325 0.00000 0.00000 0.00004 0.00004 2.87329 D74 -0.27080 0.00000 0.00000 0.00004 0.00004 -0.27076 D75 -0.28573 0.00000 0.00000 0.00004 0.00004 -0.28569 D76 2.85340 0.00000 0.00000 0.00004 0.00004 2.85345 D77 3.12776 0.00000 0.00000 0.00000 0.00000 3.12776 D78 -0.03377 0.00000 0.00000 0.00000 0.00000 -0.03376 D79 -0.01140 -0.00000 0.00000 0.00000 0.00000 -0.01140 D80 3.11026 0.00000 0.00000 0.00000 0.00000 3.11026 D81 -3.13085 -0.00000 0.00000 -0.00000 -0.00000 -3.13085 D82 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D83 0.00834 -0.00000 0.00000 -0.00000 -0.00000 0.00834 D84 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D85 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D87 -3.11563 0.00000 0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 -0.00000 0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D92 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 0.00000 0.00000 3.13943 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12462 -0.00000 0.00000 0.00000 0.00000 -3.12462 D102 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.309214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961780 7.972955 6.685672 2 9 0 -2.018489 10.802736 2.800190 3 9 0 2.366562 9.395201 -0.054854 4 8 0 1.083371 8.432579 4.455564 5 7 0 1.115344 11.190442 5.099053 6 7 0 2.097014 10.918147 5.982117 7 7 0 2.730085 12.575612 4.579136 8 7 0 -0.484684 7.382131 6.489050 9 7 0 3.758524 4.215890 11.982161 10 6 0 3.039222 11.773518 5.629312 11 6 0 1.511182 12.175265 4.271194 12 6 0 -0.112702 10.433351 5.106641 13 6 0 -0.057035 9.194297 4.172750 14 6 0 -1.349044 8.335063 4.371641 15 6 0 -1.352189 7.108877 3.451825 16 6 0 -1.469128 7.889816 5.802132 17 6 0 -2.181900 7.279890 8.045551 18 6 0 -0.861543 7.036548 7.767930 19 6 0 2.977811 4.698309 11.269392 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111918 6.374147 10.061042 22 6 0 0.817367 5.800546 10.912225 23 6 0 2.015289 5.290127 10.393831 24 6 0 2.267885 5.364771 9.018334 25 6 0 1.329345 5.937689 8.175095 26 6 0 0.056482 9.651384 2.723852 27 6 0 1.173922 9.306740 1.963447 28 6 0 1.281471 9.742292 0.651780 29 6 0 0.308402 10.522347 0.047118 30 6 0 -0.810999 10.873872 0.793770 31 6 0 -0.916159 10.437341 2.103753 32 1 0 3.982970 11.823839 6.155297 33 1 0 0.886188 12.564599 3.479420 34 1 0 0.931533 8.013626 5.323168 35 1 0 -2.212462 8.963242 4.133954 36 1 0 -2.731955 7.071839 8.951957 37 1 0 -1.024054 6.787031 10.479750 38 1 0 0.627610 5.751947 11.979087 39 1 0 3.196240 4.971246 8.618320 40 1 0 1.519980 5.990421 7.109049 41 1 0 1.954602 8.701570 2.407145 42 1 0 0.428266 10.844584 -0.981054 43 1 0 -1.604698 11.481730 0.373489 44 1 0 -0.937371 11.088967 4.820660 45 1 0 -0.265811 10.108336 6.137465 46 1 0 -0.463425 6.500626 3.634174 47 1 0 -2.239535 6.496796 3.633183 48 1 0 -1.354702 7.415226 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898411 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641970 4.240218 4.787180 0.000000 5 N 5.430701 3.905893 5.599214 2.832121 0.000000 6 N 5.895807 5.203398 6.231937 3.088022 1.348192 7 N 7.617038 5.371843 5.632143 4.460006 2.190068 8 N 2.554161 5.259352 7.416517 2.774401 4.358372 9 N 9.345096 12.691297 13.177729 9.032528 10.149283 10 C 7.181378 5.875950 6.198274 4.045356 2.079052 11 C 6.595188 4.062790 5.212976 3.771567 1.346074 12 C 4.082173 3.014662 5.819410 2.420244 1.442685 13 C 4.030384 2.884146 4.877173 1.400259 2.493412 14 C 2.843726 3.001171 5.875668 2.435816 3.841292 15 C 3.714186 3.809617 5.599392 2.948158 5.045915 16 C 1.736538 4.218834 7.161214 2.936510 4.250641 17 C 1.714008 6.320677 9.527833 4.987855 5.903057 18 C 2.541483 6.340437 8.785207 4.086975 5.318442 19 C 8.186118 11.573868 12.274892 7.997620 9.148205 20 C 3.980877 7.626936 9.489133 4.766857 6.027172 21 C 4.697981 8.715927 10.844398 6.089929 7.023119 22 C 6.071660 9.943294 11.644671 6.977594 7.933015 23 C 6.761599 10.213893 11.231654 6.782808 7.978614 24 C 6.292323 9.306438 9.928587 5.624356 7.115304 25 C 4.977394 7.985380 8.986783 4.485520 6.090915 26 C 5.255763 2.374225 3.622611 2.353468 3.021832 27 C 6.417353 3.623484 2.346008 2.642538 3.658387 28 C 7.585749 4.077983 1.340607 4.027824 4.680062 29 C 7.827125 3.615584 2.348804 4.939849 5.159414 30 C 6.910549 2.342822 3.606040 4.791377 4.727206 31 C 5.590326 1.354131 4.064713 3.680789 3.696754 32 H 7.958653 6.951037 6.861271 4.774663 3.120917 33 H 6.794858 3.464486 4.972694 4.250332 2.136359 34 H 4.125040 4.779873 5.735083 0.975352 3.190011 35 H 2.837853 2.280414 6.220945 3.353738 4.118996 36 H 2.449669 7.229997 10.607333 6.051931 6.827112 37 H 4.422242 8.722983 11.369992 6.590894 7.274541 38 H 6.770291 10.805760 12.693029 7.999806 8.783506 39 H 7.118048 9.749375 9.771575 5.811504 7.442699 40 H 4.918929 7.365148 7.976887 3.632595 5.589637 41 H 6.558009 4.511634 2.590806 2.242191 3.761011 42 H 8.861002 4.504017 2.591438 5.983624 6.128573 43 H 7.348253 2.553651 4.506439 5.760762 5.460259 44 H 4.157647 2.309339 6.128250 3.357542 2.073990 45 H 3.482618 3.832946 6.766296 2.730796 2.038833 46 H 4.209652 4.649936 5.476889 2.607624 5.160693 47 H 3.466753 4.391339 6.574077 3.932591 5.952671 48 H 4.608263 3.474722 4.879401 3.345554 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407443 6.399590 0.000000 9 N 9.147753 11.213716 7.629165 0.000000 10 C 1.320563 1.357126 5.695730 9.899183 0.000000 11 C 2.202454 1.319406 5.645927 11.307573 2.083457 12 C 2.425763 3.598469 3.370366 10.045695 3.464658 13 C 3.299302 4.400736 2.971880 10.016483 4.284946 14 C 4.597964 5.887666 2.477623 10.048624 5.715032 15 C 5.727994 6.915272 3.170483 10.356418 6.766448 16 C 4.681939 6.409820 1.303354 8.889254 5.953002 17 C 5.983626 8.011760 2.305145 7.757166 7.300070 18 C 5.197018 7.331400 1.377311 6.860093 6.498349 19 C 8.210814 10.337930 6.484091 1.162016 9.048362 20 C 5.583629 7.822389 2.460840 5.391211 6.796468 21 C 6.493454 8.751368 3.730163 4.830019 7.663101 22 C 7.220339 9.469320 4.874548 3.508034 8.277814 23 C 7.151539 9.348791 5.086616 2.591456 8.110699 24 C 6.331492 8.480350 4.247782 3.510869 7.290574 25 C 5.495765 7.678217 2.867031 4.833141 6.592540 26 C 4.047808 4.375082 4.429343 11.356319 4.673530 27 C 4.427013 4.466430 5.190007 11.531329 4.796134 28 C 5.519079 5.054731 6.539372 12.847352 5.656093 29 C 6.211280 5.533501 7.210299 13.932695 6.339061 30 C 5.947894 5.455657 6.688419 13.798165 6.246282 31 C 4.934784 4.898451 5.362024 12.575454 5.464428 32 H 2.099309 2.149225 6.308731 9.585594 1.081598 33 H 3.231160 2.146964 6.147774 12.257563 3.143788 34 H 3.198250 4.959847 1.940035 8.170488 4.321211 35 H 5.080251 6.138092 3.321386 10.944605 6.141167 36 H 6.850764 8.902076 3.348495 7.711348 8.151824 37 H 6.858271 9.078462 4.070719 5.633920 8.056178 38 H 8.050616 10.283097 5.833970 3.487420 9.077160 39 H 6.597234 8.623149 4.888288 3.493158 7.431670 40 H 5.087773 7.157483 2.517923 5.648651 6.159702 41 H 4.208790 4.508560 4.934874 10.726434 4.582097 42 H 7.160718 6.261832 8.283991 14.935701 7.167772 43 H 6.743664 6.137946 7.447229 14.707748 7.019601 44 H 3.253560 3.964679 4.090119 10.980788 4.115315 45 H 2.502573 4.182252 2.757482 9.223701 3.735545 46 H 5.619891 6.927980 2.987945 9.629837 6.637205 47 H 6.623555 7.908473 3.466886 10.530179 7.726163 48 H 6.082413 6.931895 4.177897 11.320048 6.979337 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369743 1.552581 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965329 2.520033 1.502987 2.479412 17 C 7.200648 4.781537 4.814415 3.912116 4.671186 18 C 6.653075 4.379668 4.269477 3.668593 4.344505 19 C 10.345562 8.967802 8.932330 8.917770 9.256030 20 C 7.362024 5.360789 5.283602 4.931354 5.474619 21 C 8.355224 6.404938 6.529031 6.143692 6.764602 22 C 9.231561 7.485500 7.596226 7.341413 7.878849 23 C 9.227456 7.676944 7.631443 7.540367 7.927118 24 C 8.336112 6.830742 6.599258 6.595192 6.865338 25 C 7.360766 5.630798 5.342875 5.233301 5.556221 26 C 3.298544 2.513519 1.523522 2.534445 2.996438 27 C 3.697009 3.578313 2.531584 3.620624 3.664303 28 C 4.367182 4.718799 3.806459 4.768362 4.659539 29 C 4.692721 5.077797 4.349494 5.121800 5.099154 30 C 4.379341 4.391188 3.847979 4.419978 4.640403 31 C 3.689195 3.108520 2.562030 3.122544 3.617471 32 H 3.127792 4.450580 5.212161 6.616900 7.616007 33 H 1.081251 2.861441 3.567816 4.866343 5.897118 34 H 4.331499 2.644310 1.922163 2.491938 3.088022 35 H 4.919497 2.741594 2.168123 1.093890 2.155003 36 H 8.121497 5.739922 5.873742 4.948481 5.670676 37 H 8.602712 6.557173 6.819700 6.309597 7.042939 38 H 10.072305 8.348300 8.559054 8.273625 8.858614 39 H 8.581074 7.288044 6.941257 7.071715 7.207658 40 H 6.804837 5.139545 4.623165 4.606739 4.782843 41 H 3.967096 3.815768 2.721548 3.861043 3.816137 42 H 5.525353 6.125504 5.433292 6.173158 6.064319 43 H 5.038035 5.072266 4.697020 5.094320 5.353668 44 H 2.734477 1.091648 2.187362 2.820475 4.229291 45 H 3.303463 1.091639 2.176961 2.726908 4.170088 46 H 6.042052 4.213964 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609110 5.698091 0.000000 20 C 3.594274 2.534711 1.469009 4.229201 0.000000 21 C 4.719914 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539411 4.941111 3.761870 2.452637 2.423042 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241379 5.755246 10.300163 6.765642 27 C 4.871231 7.236135 6.556593 10.540031 7.376695 28 C 6.125651 8.527967 7.909055 11.876575 8.756629 29 C 6.573433 8.982764 8.551637 12.922252 9.550058 30 C 5.866977 8.208801 7.960309 12.737006 9.094015 31 C 4.524784 6.846646 6.606911 11.493843 7.764302 32 H 6.732506 7.888356 6.999146 8.828221 7.084276 33 H 5.726788 7.628294 7.211465 11.266635 8.067324 34 H 2.451104 4.200382 3.185383 7.108879 3.792865 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213957 6.603452 2.937840 37 H 4.826421 2.740227 2.728120 4.582708 2.161615 38 H 6.864515 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880672 4.631872 2.674022 3.406832 40 H 3.774984 4.030346 2.683312 4.593831 2.150249 41 H 4.889459 7.136066 6.280206 9.778163 6.913796 42 H 7.638219 10.049857 9.628576 13.940958 10.620975 43 H 6.510791 8.766365 8.659658 13.628459 9.868003 44 H 3.388306 5.143718 5.011411 9.887127 6.131582 45 H 2.546027 3.913093 3.528342 8.131799 4.476688 46 H 2.764295 4.797984 4.187320 8.566622 5.081698 47 H 2.690422 4.481691 4.391620 9.421621 5.574945 48 H 3.434131 5.704588 5.400961 10.235593 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401527 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037598 9.080602 9.038034 7.930060 6.717720 27 C 8.707728 9.617752 9.376164 8.155201 7.068185 28 C 10.090597 11.001340 10.736285 9.493942 8.430752 29 C 10.847253 11.857697 11.719388 10.531993 9.387514 30 C 10.325627 11.435617 11.459812 10.366927 9.134054 31 C 8.970775 10.104165 10.188846 9.147706 7.883550 32 H 7.856341 8.302377 8.032828 7.270354 6.765210 33 H 9.090416 10.050061 10.099598 9.188372 8.133984 34 H 5.120950 6.012347 5.856927 4.738831 3.549826 35 H 6.800447 8.070159 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271605 5.283643 4.287653 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262538 9.057904 8.684974 7.412165 6.426448 42 H 11.924953 12.924543 12.757690 11.549906 10.427111 43 H 11.052804 12.215040 12.322642 11.275967 10.010498 44 H 7.097358 8.255522 8.567670 7.788488 6.551786 45 H 5.418700 6.521400 6.821672 6.100855 4.908234 46 H 6.437716 7.422975 7.300842 6.143240 4.914355 47 H 6.771940 7.925520 8.078733 7.113239 5.803316 48 H 7.827888 8.929392 8.929065 7.816122 6.534961 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380416 2.724132 2.395103 1.384801 32 H 5.649043 5.638985 6.474537 7.246115 7.254692 33 H 3.121877 3.604804 4.014624 4.035508 3.598849 34 H 3.194433 3.608133 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993999 5.048543 4.095294 36 H 7.295116 8.312035 9.598533 10.022271 9.203344 37 H 8.338226 9.149178 10.518461 11.160996 10.515031 38 H 10.059381 10.641807 12.027397 12.854201 12.386082 39 H 8.155153 8.195951 9.481296 10.612249 10.588793 40 H 5.896984 6.131472 7.471931 8.478039 8.316508 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965854 4.034611 45 H 3.459108 4.487518 5.711463 6.131350 5.425712 46 H 3.320581 3.653287 4.737904 5.443980 5.226278 47 H 4.006244 4.726043 5.640877 5.962960 5.409415 48 H 2.663619 3.188238 3.928230 4.239070 3.853190 31 32 33 34 35 31 C 0.000000 32 H 6.506831 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433169 4.951911 4.910480 0.000000 35 H 2.824019 7.117038 4.795812 3.492951 0.000000 36 H 7.843572 8.688672 8.556286 5.241776 5.201964 37 H 9.137490 8.315083 9.275448 5.649708 6.813027 38 H 11.038947 9.057750 10.896028 7.036250 8.940052 39 H 9.446142 7.324169 9.455350 5.024242 8.080819 40 H 7.124806 6.403494 7.536293 2.762065 5.623165 41 H 3.368414 5.283131 4.149008 3.165932 4.518270 42 H 3.389596 8.032582 4.802496 6.928984 6.056088 43 H 2.135099 8.047880 4.126005 6.554352 4.566536 44 H 2.794039 5.150830 2.702181 3.633598 2.572184 45 H 4.099028 4.582075 3.798096 2.546472 3.019064 46 H 4.247926 7.379911 6.214271 2.662288 3.061599 47 H 4.429263 8.570765 6.827299 3.900320 2.516915 48 H 3.068383 7.874469 5.718091 3.756733 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309155 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298198 4.957104 4.301408 0.000000 40 H 4.758648 4.297479 4.956860 2.475169 0.000000 41 H 8.213063 8.815032 10.103625 7.350896 5.444917 42 H 11.085365 12.244305 13.926232 11.589037 9.497606 43 H 9.711228 11.158578 13.134059 11.550439 9.235034 44 H 6.035351 7.109111 9.065098 8.302738 6.104954 45 H 4.819081 5.519188 7.341721 6.673090 4.592413 46 H 5.809589 6.874463 8.449168 6.369762 4.033480 47 H 5.372384 6.959678 8.856039 7.531703 5.145096 48 H 6.701132 8.108010 9.919669 8.081821 5.695780 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965281 4.514080 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492365 6.400423 6.061845 4.762903 4.395576 47 H 4.894383 6.878343 5.989840 4.918716 4.817700 48 H 3.550520 5.137166 4.551634 4.417715 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212151656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000021 -0.000012 0.000017 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2354 1317. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000379 -0.000001099 -0.000000801 2 9 0.000000006 -0.000000239 -0.000000230 3 9 0.000001086 0.000001342 0.000000466 4 8 0.000000504 0.000000293 -0.000000231 5 7 -0.000000748 0.000000724 0.000000190 6 7 -0.000000528 0.000000279 0.000001005 7 7 -0.000001086 0.000000862 0.000001011 8 7 -0.000000182 -0.000000312 -0.000000461 9 7 -0.000000269 -0.000000073 0.000000030 10 6 -0.000000782 0.000000529 0.000001112 11 6 -0.000000928 0.000000235 0.000000932 12 6 -0.000000307 -0.000000467 0.000000024 13 6 -0.000000212 0.000000712 0.000000041 14 6 0.000000331 -0.000000360 -0.000000523 15 6 0.000000818 -0.000000206 -0.000000469 16 6 0.000000425 -0.000000555 -0.000000394 17 6 -0.000000121 -0.000000877 -0.000000878 18 6 -0.000000054 -0.000000858 -0.000000265 19 6 -0.000000196 -0.000000260 0.000000055 20 6 -0.000000145 -0.000000532 -0.000000326 21 6 -0.000000424 -0.000000778 -0.000000677 22 6 -0.000000176 -0.000000811 -0.000000374 23 6 -0.000000363 -0.000000219 -0.000000079 24 6 -0.000000072 0.000000010 -0.000000108 25 6 0.000000134 -0.000000217 -0.000000106 26 6 0.000000465 0.000000218 0.000000149 27 6 0.000000573 0.000000728 0.000000346 28 6 0.000000403 0.000001105 0.000000558 29 6 0.000000786 0.000000760 0.000000200 30 6 0.000000367 0.000000392 0.000000170 31 6 0.000000047 0.000000376 0.000000029 32 1 -0.000000936 0.000000875 0.000001321 33 1 -0.000000573 0.000000452 0.000000836 34 1 0.000000132 -0.000000003 0.000000427 35 1 0.000000112 -0.000000484 -0.000000446 36 1 -0.000000294 -0.000001376 -0.000000822 37 1 -0.000000625 -0.000001074 -0.000000547 38 1 -0.000000628 -0.000000907 -0.000000366 39 1 0.000000243 0.000000255 0.000000113 40 1 0.000000273 0.000000068 -0.000000141 41 1 0.000000620 0.000000907 0.000000357 42 1 0.000000758 0.000000997 0.000000409 43 1 0.000000292 0.000000260 0.000000066 44 1 -0.000000519 -0.000000237 0.000000052 45 1 -0.000000608 -0.000000174 0.000000224 46 1 0.000000915 0.000000089 -0.000000520 47 1 0.000000897 -0.000000398 -0.000000860 48 1 0.000000966 0.000000047 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001376 RMS 0.000000575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000083 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 93 DE= -2.32D-11 DEPred=-2.31D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00266 0.00320 0.00367 0.00773 Eigenvalues --- 0.00902 0.00990 0.01410 0.01529 0.01657 Eigenvalues --- 0.01807 0.01889 0.02043 0.02078 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02196 Eigenvalues --- 0.02208 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02308 0.02405 Eigenvalues --- 0.02465 0.02501 0.02780 0.03164 0.04520 Eigenvalues --- 0.04731 0.04926 0.05176 0.05444 0.05568 Eigenvalues --- 0.05620 0.06052 0.06506 0.06899 0.07194 Eigenvalues --- 0.07794 0.08334 0.08892 0.09642 0.12687 Eigenvalues --- 0.14927 0.15496 0.15855 0.15929 0.15976 Eigenvalues --- 0.15987 0.16002 0.16006 0.16011 0.16012 Eigenvalues --- 0.16030 0.16131 0.16147 0.16863 0.18812 Eigenvalues --- 0.19335 0.19717 0.21375 0.21944 0.22046 Eigenvalues --- 0.22293 0.22959 0.23011 0.23600 0.23748 Eigenvalues --- 0.23916 0.24610 0.24674 0.24915 0.24978 Eigenvalues --- 0.25080 0.25187 0.25364 0.25866 0.26820 Eigenvalues --- 0.28197 0.29364 0.30369 0.30632 0.31902 Eigenvalues --- 0.33280 0.33695 0.34328 0.34457 0.34526 Eigenvalues --- 0.34634 0.34722 0.34807 0.35252 0.35347 Eigenvalues --- 0.35424 0.35477 0.35482 0.35506 0.35535 Eigenvalues --- 0.35782 0.35994 0.36134 0.36188 0.37045 Eigenvalues --- 0.39102 0.39776 0.41307 0.42338 0.42510 Eigenvalues --- 0.43229 0.44562 0.45564 0.45673 0.46748 Eigenvalues --- 0.47013 0.47127 0.47518 0.47855 0.47921 Eigenvalues --- 0.48207 0.48688 0.49855 0.50704 0.51519 Eigenvalues --- 0.53021 0.53920 0.54864 0.56235 0.59501 Eigenvalues --- 0.63619 0.65807 1.26681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-8.59199313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34941566D-03 Quartic linear search produced a step of -0.24270. Iteration 1 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 -0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 -0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 -0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 0.00000 2.64654 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10641 A5 2.26204 -0.00000 -0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 -0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 -0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 -0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 1.91967 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 -0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 -0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 -0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90431 -0.00000 -0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 -0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 -0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 0.00000 2.13974 A41 2.16116 -0.00000 -0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 -0.00000 0.00000 0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A44 2.24718 -0.00000 -0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 -0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 -0.00000 0.00000 -0.00000 2.11603 A49 2.09263 0.00000 -0.00000 0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 0.00000 2.07452 A51 2.10883 0.00000 -0.00000 0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 -0.00000 0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 -0.00000 0.00000 2.07662 A54 2.09111 0.00000 -0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 -0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 -0.00000 0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 -0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 -0.00000 0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 -0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 -0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 -0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 -0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 -0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 -0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11786 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 -0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 -0.00000 0.00000 -0.00000 0.00364 D9 3.10720 -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 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.270459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972960 6.685673 2 9 0 -2.018491 10.802732 2.800187 3 9 0 2.366569 9.395207 -0.054849 4 8 0 1.083371 8.432578 4.455564 5 7 0 1.115339 11.190442 5.099055 6 7 0 2.097012 10.918145 5.982116 7 7 0 2.730078 12.575614 4.579136 8 7 0 -0.484685 7.382128 6.489048 9 7 0 3.758524 4.215886 11.982158 10 6 0 3.039219 11.773517 5.629309 11 6 0 1.511174 12.175267 4.271196 12 6 0 -0.112704 10.433349 5.106641 13 6 0 -0.057036 9.194296 4.172749 14 6 0 -1.349044 8.335060 4.371640 15 6 0 -1.352189 7.108874 3.451824 16 6 0 -1.469129 7.889814 5.802131 17 6 0 -2.181898 7.279897 8.045553 18 6 0 -0.861543 7.036550 7.767930 19 6 0 2.977810 4.698306 11.269390 20 6 0 0.125556 6.445503 8.681324 21 6 0 -0.111913 6.374154 10.061042 22 6 0 0.817371 5.800553 10.912225 23 6 0 2.015288 5.290125 10.393830 24 6 0 2.267881 5.364763 9.018332 25 6 0 1.329342 5.937682 8.175094 26 6 0 0.056482 9.651383 2.723853 27 6 0 1.173925 9.306742 1.963449 28 6 0 1.281476 9.742296 0.651783 29 6 0 0.308406 10.522349 0.047120 30 6 0 -0.810997 10.873872 0.793769 31 6 0 -0.916158 10.437339 2.103752 32 1 0 3.982969 11.823838 6.155292 33 1 0 0.886178 12.564602 3.479425 34 1 0 0.931533 8.013625 5.323168 35 1 0 -2.212463 8.963239 4.133953 36 1 0 -2.731951 7.071850 8.951961 37 1 0 -1.024046 6.787046 10.479752 38 1 0 0.627618 5.751959 11.979088 39 1 0 3.196233 4.971231 8.618316 40 1 0 1.519974 5.990409 7.109046 41 1 0 1.954606 8.701574 2.407149 42 1 0 0.428272 10.844588 -0.981052 43 1 0 -1.604696 11.481729 0.373488 44 1 0 -0.937373 11.088963 4.820659 45 1 0 -0.265816 10.108334 6.137465 46 1 0 -0.463422 6.500626 3.634171 47 1 0 -2.239532 6.496791 3.633183 48 1 0 -1.354704 7.415224 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430695 3.905893 5.599212 2.832123 0.000000 6 N 5.895802 5.203399 6.231930 3.088021 1.348193 7 N 7.617031 5.371841 5.632135 4.460007 2.190068 8 N 2.554162 5.259353 7.416517 2.774401 4.358373 9 N 9.345096 12.691298 13.177726 9.032527 10.149284 10 C 7.181373 5.875950 6.198264 4.045355 2.079053 11 C 6.595180 4.062789 5.212974 3.771568 1.346074 12 C 4.082167 3.014664 5.819409 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001171 5.875670 2.435816 3.841292 15 C 3.714190 3.809617 5.599396 2.948158 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250640 17 C 1.714008 6.320675 9.527833 4.987853 5.903049 18 C 2.541483 6.340437 8.785206 4.086974 5.318438 19 C 8.186119 11.573869 12.274889 7.997619 9.148206 20 C 3.980877 7.626936 9.489131 4.766856 6.027169 21 C 4.697981 8.715926 10.844395 6.089926 7.023112 22 C 6.071661 9.943293 11.644667 6.977591 7.933009 23 C 6.761599 10.213893 11.231651 6.782807 7.978614 24 C 6.292323 9.306440 9.928587 5.624358 7.115309 25 C 4.977393 7.985381 8.986784 4.485522 6.090919 26 C 5.255762 2.374225 3.622611 2.353468 3.021831 27 C 6.417354 3.623484 2.346008 2.642537 3.658385 28 C 7.585750 4.077983 1.340607 4.027823 4.680059 29 C 7.827126 3.615584 2.348804 4.939848 5.159412 30 C 6.910549 2.342822 3.606040 4.791376 4.727205 31 C 5.590326 1.354131 4.064713 3.680789 3.696753 32 H 7.958649 6.951036 6.861258 4.774661 3.120918 33 H 6.794850 3.464484 4.972697 4.250336 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190012 35 H 2.837852 2.280415 6.220948 3.353738 4.118996 36 H 2.449669 7.229995 10.607333 6.051929 6.827102 37 H 4.422243 8.722980 11.369987 6.590889 7.274529 38 H 6.770291 10.805758 12.693024 7.999802 8.783497 39 H 7.118047 9.749379 9.771577 5.811507 7.442708 40 H 4.918929 7.365151 7.976890 3.632599 5.589646 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861003 4.504017 2.591438 5.983623 6.128571 43 H 7.348253 2.553651 4.506439 5.760762 5.460258 44 H 4.157641 2.309339 6.128248 3.357542 2.073989 45 H 3.482610 3.832947 6.766296 2.730798 2.038834 46 H 4.209658 4.649934 5.476890 2.607622 5.160693 47 H 3.466758 4.391340 6.574082 3.932590 5.952671 48 H 4.608265 3.474720 4.879408 3.345555 5.255736 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407444 6.399590 0.000000 9 N 9.147755 11.213719 7.629165 0.000000 10 C 1.320563 1.357126 5.695731 9.899186 0.000000 11 C 2.202454 1.319406 5.645928 11.307575 2.083457 12 C 2.425764 3.598468 3.370366 10.045695 3.464658 13 C 3.299301 4.400735 2.971881 10.016482 4.284944 14 C 4.597964 5.887664 2.477623 10.048623 5.715031 15 C 5.727994 6.915271 3.170483 10.356416 6.766447 16 C 4.681939 6.409819 1.303353 8.889253 5.953001 17 C 5.983619 8.011752 2.305145 7.757167 7.300063 18 C 5.197015 7.331397 1.377311 6.860093 6.498346 19 C 8.210815 10.337933 6.484091 1.162016 9.048364 20 C 5.583627 7.822387 2.460840 5.391211 6.796467 21 C 6.493447 8.751361 3.730162 4.830020 7.663094 22 C 7.220333 9.469314 4.874548 3.508034 8.277808 23 C 7.151539 9.348793 5.086616 2.591456 8.110700 24 C 6.331498 8.480357 4.247782 3.510869 7.290581 25 C 5.495770 7.678223 2.867031 4.833140 6.592547 26 C 4.047805 4.375079 4.429343 11.356318 4.673526 27 C 4.427007 4.466425 5.190007 11.531327 4.796127 28 C 5.519073 5.054725 6.539372 12.847349 5.656084 29 C 6.211275 5.533495 7.210300 13.932693 6.339054 30 C 5.947891 5.455652 6.688420 13.798164 6.246276 31 C 4.934782 4.898447 5.362025 12.575454 5.464425 32 H 2.099310 2.149225 6.308733 9.585598 1.081598 33 H 3.231160 2.146963 6.147775 12.257565 3.143788 34 H 3.198249 4.959848 1.940035 8.170486 4.321210 35 H 5.080251 6.138091 3.321386 10.944605 6.141166 36 H 6.850756 8.902065 3.348495 7.711348 8.151815 37 H 6.858260 9.078449 4.070719 5.633920 8.056166 38 H 8.050607 10.283087 5.833969 3.487421 9.077151 39 H 6.597244 8.623162 4.888288 3.493157 7.431683 40 H 5.087783 7.157494 2.517923 5.648651 6.159714 41 H 4.208783 4.508555 4.934874 10.726431 4.582089 42 H 7.160713 6.261825 8.283992 14.935698 7.167764 43 H 6.743662 6.137941 7.447230 14.707747 7.019597 44 H 3.253561 3.964677 4.090120 10.980789 4.115315 45 H 2.502576 4.182253 2.757483 9.223703 3.735547 46 H 5.619889 6.927978 2.987946 9.629837 6.637203 47 H 6.623554 7.908472 3.466883 10.530175 7.726161 48 H 6.082413 6.931895 4.177897 11.320047 6.979337 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369742 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965327 2.520032 1.502987 2.479412 17 C 7.200638 4.781529 4.814413 3.912116 4.671189 18 C 6.653071 4.379665 4.269476 3.668593 4.344506 19 C 10.345563 8.967802 8.932330 8.917769 9.256028 20 C 7.362021 5.360787 5.283601 4.931354 5.474619 21 C 8.355216 6.404932 6.529028 6.143691 6.764603 22 C 9.231555 7.485495 7.596223 7.341412 7.878849 23 C 9.227456 7.676943 7.631442 7.540367 7.927117 24 C 8.336118 6.830744 6.599260 6.595192 6.865335 25 C 7.360770 5.630801 5.342877 5.233300 5.556219 26 C 3.298543 2.513518 1.523521 2.534446 2.996440 27 C 3.697008 3.578311 2.531584 3.620625 3.664306 28 C 4.367180 4.718798 3.806458 4.768363 4.659542 29 C 4.692719 5.077796 4.349494 5.121801 5.099157 30 C 4.379338 4.391188 3.847979 4.419979 4.640405 31 C 3.689194 3.108520 2.562031 3.122545 3.617472 32 H 3.127793 4.450581 5.212160 6.616899 7.616005 33 H 1.081251 2.861440 3.567817 4.866343 5.897119 34 H 4.331500 2.644311 1.922164 2.491939 3.088023 35 H 4.919495 2.741593 2.168123 1.093890 2.155003 36 H 8.121485 5.739914 5.873739 4.948482 5.670681 37 H 8.602699 6.557163 6.819695 6.309596 7.042941 38 H 10.072296 8.348294 8.559051 8.273625 8.858615 39 H 8.581084 7.288049 6.941261 7.071715 7.207655 40 H 6.804847 5.139550 4.623169 4.606739 4.782839 41 H 3.967095 3.815766 2.721548 3.861044 3.816141 42 H 5.525350 6.125503 5.433292 6.173159 6.064322 43 H 5.038032 5.072266 4.697019 5.094321 5.353670 44 H 2.734474 1.091648 2.187361 2.820474 4.229290 45 H 3.303462 1.091639 2.176962 2.726908 4.170088 46 H 6.042051 4.213963 2.776882 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861901 4.238157 2.825152 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736402 6.609110 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300162 6.765641 27 C 4.871232 7.236134 6.556592 10.540030 7.376693 28 C 6.125651 8.527966 7.909055 11.876573 8.756627 29 C 6.573434 8.982764 8.551637 12.922250 9.550057 30 C 5.866978 8.208800 7.960309 12.737005 9.094014 31 C 4.524784 6.846644 6.606911 11.493843 7.764302 32 H 6.732506 7.888350 6.999145 8.828225 7.084275 33 H 5.726786 7.628284 7.211461 11.266636 8.067321 34 H 2.451104 4.200380 3.185382 7.108878 3.792864 35 H 2.118397 4.258543 4.329308 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937839 37 H 4.826420 2.740228 2.728119 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774983 4.030345 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280205 9.778161 6.913794 42 H 7.638220 10.049856 9.628576 13.940957 10.620974 43 H 6.510791 8.766364 8.659658 13.628458 9.868003 44 H 3.388305 5.143712 5.011409 9.887128 6.131580 45 H 2.546025 3.913084 3.528338 8.131800 4.476686 46 H 2.764297 4.797991 4.187324 8.566622 5.081701 47 H 2.690422 4.481695 4.391620 9.421617 5.574944 48 H 3.434131 5.704591 5.400963 10.235593 6.523068 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037595 9.080599 9.038033 7.930061 6.717721 27 C 8.707725 9.617748 9.376162 8.155201 7.068185 28 C 10.090593 11.001336 10.736283 9.493942 8.430752 29 C 10.847250 11.857694 11.719386 10.531993 9.387515 30 C 10.325625 11.435615 11.459811 10.366928 9.134055 31 C 8.970772 10.104163 10.188846 9.147708 7.883551 32 H 7.856335 8.302372 8.032831 7.270363 6.765218 33 H 9.090408 10.050055 10.099598 9.188377 8.133988 34 H 5.120947 6.012344 5.856926 4.738832 3.549827 35 H 6.800445 8.070158 8.399506 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283641 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262534 9.057900 8.684972 7.412165 6.426449 42 H 11.924950 12.924540 12.757688 11.549906 10.427112 43 H 11.052802 12.215038 12.322641 11.275968 10.010499 44 H 7.097354 8.255519 8.567670 7.788490 6.551788 45 H 5.418694 6.521396 6.821672 6.100859 4.908237 46 H 6.437719 7.422978 7.300843 6.143239 4.914355 47 H 6.771940 7.925519 8.078730 7.113233 5.803311 48 H 7.827889 8.929393 8.929065 7.816121 6.534961 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649038 5.638976 6.474527 7.246106 7.254686 33 H 3.121879 3.604807 4.014627 4.035510 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036918 4.994001 5.048545 4.095296 36 H 7.295114 8.312034 9.598533 10.022271 9.203343 37 H 8.338222 9.149173 10.518456 11.160992 10.515027 38 H 10.059378 10.641802 12.027392 12.854197 12.386079 39 H 8.155156 8.195953 9.481298 10.612251 10.588796 40 H 5.896988 6.131475 7.471933 8.478041 8.316511 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974612 4.910838 4.965853 4.034609 45 H 3.459108 4.487518 5.711463 6.131350 5.425712 46 H 3.320580 3.653287 4.737904 5.443980 5.226277 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663622 3.188244 3.928236 4.239075 3.853192 31 32 33 34 35 31 C 0.000000 32 H 6.506827 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951911 4.910482 0.000000 35 H 2.824021 7.117037 4.795811 3.492952 0.000000 36 H 7.843570 8.688664 8.556274 5.241773 5.201963 37 H 9.137487 8.315072 9.275435 5.649703 6.813026 38 H 11.038944 9.057742 10.896018 7.036246 8.940051 39 H 9.446145 7.324184 9.455360 5.024244 8.080819 40 H 7.124809 6.403506 7.536303 2.762069 5.623165 41 H 3.368415 5.283121 4.149012 3.165931 4.518272 42 H 3.389596 8.032572 4.802498 6.928984 6.056091 43 H 2.135099 8.047875 4.126005 6.554353 4.566538 44 H 2.794038 5.150830 2.702176 3.633598 2.572183 45 H 4.099028 4.582078 3.798094 2.546474 3.019063 46 H 4.247925 7.379908 6.214272 2.662288 3.061599 47 H 4.429266 8.570763 6.827300 3.900319 2.516916 48 H 3.068384 7.874468 5.718094 3.756735 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309155 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298197 4.957104 4.301407 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815027 10.103620 7.350898 5.444921 42 H 11.085365 12.244301 13.926228 11.589038 9.497608 43 H 9.711227 11.158574 13.134056 11.550442 9.235037 44 H 6.035343 7.109103 9.065093 8.302744 6.104960 45 H 4.819071 5.519178 7.341715 6.673098 4.592420 46 H 5.809597 6.874468 8.449172 6.369759 4.033477 47 H 5.372389 6.959681 8.856040 7.531695 5.145088 48 H 6.701135 8.108011 9.919670 8.081820 5.695778 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459619 5.965279 4.514079 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492365 6.400423 6.061844 4.762901 4.395576 47 H 4.894386 6.878349 5.989844 4.918715 4.817699 48 H 3.550527 5.137170 4.551635 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214591165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000005 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3498 3357. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2071 1015. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001014 -0.000000765 2 9 -0.000000035 -0.000000209 -0.000000156 3 9 0.000000964 0.000001371 0.000000555 4 8 0.000000219 0.000000336 0.000000179 5 7 -0.000000600 0.000000160 0.000000606 6 7 -0.000000752 0.000000389 0.000000674 7 7 -0.000000746 0.000000799 0.000001159 8 7 0.000000077 -0.000000336 -0.000000381 9 7 -0.000000251 -0.000000093 0.000000074 10 6 -0.000000956 0.000000696 0.000001031 11 6 -0.000000743 0.000000502 0.000000895 12 6 -0.000000426 -0.000000052 0.000000239 13 6 0.000000103 0.000000106 0.000000036 14 6 0.000000236 -0.000000272 -0.000000394 15 6 0.000000839 -0.000000119 -0.000000570 16 6 0.000000172 -0.000000531 -0.000000463 17 6 -0.000000296 -0.000001101 -0.000000735 18 6 -0.000000110 -0.000000634 -0.000000529 19 6 -0.000000318 -0.000000150 -0.000000106 20 6 -0.000000150 -0.000000569 -0.000000321 21 6 -0.000000393 -0.000000772 -0.000000362 22 6 -0.000000388 -0.000000754 -0.000000327 23 6 -0.000000181 -0.000000321 -0.000000094 24 6 0.000000094 -0.000000038 -0.000000009 25 6 0.000000135 -0.000000242 -0.000000220 26 6 0.000000302 0.000000354 0.000000120 27 6 0.000000536 0.000000762 0.000000303 28 6 0.000000693 0.000000986 0.000000412 29 6 0.000000624 0.000000826 0.000000291 30 6 0.000000372 0.000000419 0.000000111 31 6 0.000000225 0.000000173 0.000000031 32 1 -0.000001043 0.000000856 0.000001266 33 1 -0.000000665 0.000000463 0.000000692 34 1 0.000000167 0.000000175 0.000000023 35 1 0.000000135 -0.000000514 -0.000000496 36 1 -0.000000355 -0.000001364 -0.000000883 37 1 -0.000000606 -0.000001125 -0.000000563 38 1 -0.000000669 -0.000000919 -0.000000382 39 1 0.000000253 0.000000283 0.000000063 40 1 0.000000311 0.000000081 -0.000000137 41 1 0.000000604 0.000000892 0.000000365 42 1 0.000000760 0.000001011 0.000000370 43 1 0.000000301 0.000000271 0.000000040 44 1 -0.000000561 -0.000000263 0.000000113 45 1 -0.000000554 -0.000000212 0.000000112 46 1 0.000000919 0.000000058 -0.000000467 47 1 0.000000921 -0.000000390 -0.000000870 48 1 0.000000954 0.000000023 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001371 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000021 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 94 DE= -4.41D-11 DEPred=-8.27D-12 R= 5.33D+00 Trust test= 5.33D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00228 0.00253 0.00302 0.00360 0.00772 Eigenvalues --- 0.00901 0.00994 0.01396 0.01542 0.01655 Eigenvalues --- 0.01807 0.01889 0.02042 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02308 0.02408 Eigenvalues --- 0.02455 0.02497 0.02782 0.03157 0.04488 Eigenvalues --- 0.04728 0.04894 0.05179 0.05450 0.05568 Eigenvalues --- 0.05621 0.06072 0.06515 0.06924 0.07281 Eigenvalues --- 0.07851 0.08338 0.08884 0.09644 0.12709 Eigenvalues --- 0.14956 0.15547 0.15841 0.15928 0.15981 Eigenvalues --- 0.15987 0.16002 0.16006 0.16009 0.16011 Eigenvalues --- 0.16036 0.16130 0.16147 0.16845 0.18852 Eigenvalues --- 0.19324 0.19835 0.21370 0.21892 0.21990 Eigenvalues --- 0.22258 0.22964 0.23013 0.23609 0.23766 Eigenvalues --- 0.23913 0.24630 0.24685 0.24920 0.24982 Eigenvalues --- 0.25086 0.25161 0.25373 0.25866 0.26788 Eigenvalues --- 0.28191 0.29360 0.30380 0.30674 0.31989 Eigenvalues --- 0.33295 0.33615 0.34337 0.34465 0.34526 Eigenvalues --- 0.34621 0.34722 0.34805 0.35269 0.35348 Eigenvalues --- 0.35424 0.35476 0.35483 0.35507 0.35538 Eigenvalues --- 0.35780 0.35994 0.36133 0.36225 0.37066 Eigenvalues --- 0.39078 0.39768 0.41253 0.42248 0.42532 Eigenvalues --- 0.43253 0.44552 0.45563 0.45710 0.46748 Eigenvalues --- 0.47010 0.47114 0.47553 0.47870 0.47995 Eigenvalues --- 0.48211 0.48757 0.49867 0.50960 0.51510 Eigenvalues --- 0.52971 0.53904 0.54839 0.56293 0.59503 Eigenvalues --- 0.63737 0.65987 1.26667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.24189705D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28432627D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 -0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 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 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.709495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972963 6.685674 2 9 0 -2.018489 10.802731 2.800188 3 9 0 2.366573 9.395211 -0.054846 4 8 0 1.083374 8.432578 4.455566 5 7 0 1.115336 11.190447 5.099052 6 7 0 2.097018 10.918150 5.982102 7 7 0 2.730062 12.575632 4.579128 8 7 0 -0.484684 7.382125 6.489049 9 7 0 3.758517 4.215874 11.982158 10 6 0 3.039217 11.773530 5.629293 11 6 0 1.511158 12.175280 4.271197 12 6 0 -0.112704 10.433348 5.106643 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349041 8.335057 4.371640 15 6 0 -1.352180 7.108870 3.451826 16 6 0 -1.469127 7.889813 5.802132 17 6 0 -2.181897 7.279899 8.045554 18 6 0 -0.861542 7.036549 7.767931 19 6 0 2.977805 4.698296 11.269391 20 6 0 0.125555 6.445500 8.681325 21 6 0 -0.111907 6.374167 10.061045 22 6 0 0.817376 5.800563 10.912228 23 6 0 2.015284 5.290118 10.393830 24 6 0 2.267870 5.364740 9.018330 25 6 0 1.329333 5.937661 8.175092 26 6 0 0.056485 9.651384 2.723855 27 6 0 1.173929 9.306744 1.963452 28 6 0 1.281479 9.742299 0.651786 29 6 0 0.308410 10.522351 0.047122 30 6 0 -0.810994 10.873872 0.793771 31 6 0 -0.916156 10.437339 2.103753 32 1 0 3.982971 11.823852 6.155268 33 1 0 0.886152 12.564617 3.479434 34 1 0 0.931535 8.013624 5.323169 35 1 0 -2.212461 8.963233 4.133950 36 1 0 -2.731950 7.071852 8.951962 37 1 0 -1.024032 6.787074 10.479756 38 1 0 0.627628 5.751982 11.979092 39 1 0 3.196216 4.971194 8.618314 40 1 0 1.519959 5.990376 7.109043 41 1 0 1.954610 8.701577 2.407152 42 1 0 0.428276 10.844590 -0.981050 43 1 0 -1.604694 11.481729 0.373489 44 1 0 -0.937378 11.088958 4.820664 45 1 0 -0.265810 10.108333 6.137468 46 1 0 -0.463415 6.500623 3.634178 47 1 0 -2.239524 6.496788 3.633181 48 1 0 -1.354690 7.415219 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898406 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430693 3.905888 5.599208 2.832126 0.000000 6 N 5.895808 5.203393 6.231914 3.088018 1.348193 7 N 7.617029 5.371829 5.632133 4.460016 2.190068 8 N 2.554162 5.259353 7.416518 2.774402 4.358379 9 N 9.345096 12.691299 13.177728 9.032529 10.149298 10 C 7.181377 5.875941 6.198249 4.045357 2.079052 11 C 6.595174 4.062778 5.212981 3.771579 1.346074 12 C 4.082162 3.014664 5.819409 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714193 3.809620 5.599396 2.948155 5.045915 16 C 1.736539 4.218834 7.161215 2.936510 4.250642 17 C 1.714008 6.320673 9.527833 4.987853 5.903050 18 C 2.541483 6.340436 8.785207 4.086974 5.318443 19 C 8.186118 11.573871 12.274891 7.997621 9.148219 20 C 3.980877 7.626936 9.489132 4.766857 6.027177 21 C 4.697982 8.715921 10.844391 6.089922 7.023109 22 C 6.071661 9.943289 11.644664 6.977588 7.933010 23 C 6.761599 10.213894 11.231653 6.782809 7.978626 24 C 6.292322 9.306445 9.928594 5.624365 7.115332 25 C 4.977393 7.985387 8.986790 4.485530 6.090943 26 C 5.255760 2.374225 3.622611 2.353468 3.021827 27 C 6.417353 3.623484 2.346008 2.642537 3.658382 28 C 7.585749 4.077983 1.340607 4.027823 4.680055 29 C 7.827124 3.615584 2.348804 4.939848 5.159407 30 C 6.910547 2.342822 3.606040 4.791376 4.727199 31 C 5.590323 1.354131 4.064713 3.680789 3.696747 32 H 7.958656 6.951027 6.861236 4.774661 3.120917 33 H 6.794839 3.464472 4.972717 4.250350 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190018 35 H 2.837852 2.280416 6.220946 3.353738 4.118997 36 H 2.449670 7.229993 10.607333 6.051929 6.827104 37 H 4.422244 8.722970 11.369979 6.590880 7.274515 38 H 6.770292 10.805752 12.693018 7.999796 8.783491 39 H 7.118046 9.749388 9.771588 5.811519 7.442740 40 H 4.918927 7.365162 7.976902 3.632616 5.589680 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861002 4.504017 2.591438 5.983623 6.128565 43 H 7.348251 2.553650 4.506439 5.760762 5.460251 44 H 4.157629 2.309341 6.128252 3.357542 2.073989 45 H 3.482610 3.832951 6.766294 2.730796 2.038834 46 H 4.209659 4.649939 5.476894 2.607621 5.160694 47 H 3.466764 4.391342 6.574081 3.932589 5.952672 48 H 4.608269 3.474726 4.879404 3.345549 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407454 6.399601 0.000000 9 N 9.147774 11.213747 7.629165 0.000000 10 C 1.320563 1.357126 5.695743 9.899215 0.000000 11 C 2.202454 1.319406 5.645935 11.307595 2.083457 12 C 2.425764 3.598468 3.370366 10.045698 3.464658 13 C 3.299297 4.400736 2.971881 10.016484 4.284942 14 C 4.597965 5.887666 2.477623 10.048623 5.715032 15 C 5.727991 6.915273 3.170479 10.356410 6.766445 16 C 4.681944 6.409822 1.303353 8.889253 5.953007 17 C 5.983629 8.011756 2.305145 7.757166 7.300072 18 C 5.197027 7.331407 1.377311 6.860092 6.498360 19 C 8.210834 10.337960 6.484091 1.162016 9.048392 20 C 5.583643 7.822403 2.460840 5.391210 6.796485 21 C 6.493451 8.751363 3.730161 4.830020 7.663101 22 C 7.220341 9.469323 4.874547 3.508034 8.277820 23 C 7.151558 9.348817 5.086615 2.591456 8.110726 24 C 6.331528 8.480395 4.247783 3.510869 7.290620 25 C 5.495800 7.678258 2.867032 4.833140 6.592583 26 C 4.047795 4.375075 4.429343 11.356320 4.673517 27 C 4.426994 4.466424 5.190008 11.531329 4.796115 28 C 5.519058 5.054720 6.539372 12.847351 5.656069 29 C 6.211261 5.533484 7.210300 13.932695 6.339037 30 C 5.947880 5.455639 6.688420 13.798166 6.246261 31 C 4.934773 4.898437 5.362025 12.575456 5.464413 32 H 2.099310 2.149225 6.308746 9.585633 1.081598 33 H 3.231160 2.146963 6.147780 12.257582 3.143788 34 H 3.198252 4.959860 1.940036 8.170488 4.321218 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850766 8.902069 3.348495 7.711346 8.151825 37 H 6.858253 9.078438 4.070716 5.633921 8.056160 38 H 8.050608 10.283087 5.833968 3.487421 9.077155 39 H 6.597283 8.623213 4.888290 3.493157 7.431734 40 H 5.087824 7.157542 2.517926 5.648651 6.159762 41 H 4.208770 4.508560 4.934875 10.726433 4.582081 42 H 7.160698 6.261814 8.283992 14.935701 7.167746 43 H 6.743651 6.137926 7.447230 14.707749 7.019582 44 H 3.253562 3.964675 4.090116 10.980788 4.115315 45 H 2.502578 4.182253 2.757484 9.223702 3.735549 46 H 5.619885 6.927984 2.987940 9.629827 6.637203 47 H 6.623554 7.908473 3.466881 10.530170 7.726162 48 H 6.082405 6.931892 4.177893 11.320040 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789377 2.543930 1.564331 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200637 4.781526 4.814412 3.912116 4.671190 18 C 6.653076 4.379664 4.269476 3.668593 4.344504 19 C 10.345582 8.967805 8.932332 8.917769 9.256023 20 C 7.362031 5.360787 5.283602 4.931353 5.474616 21 C 8.355213 6.404923 6.529023 6.143690 6.764602 22 C 9.231557 7.485489 7.596220 7.341411 7.878847 23 C 9.227472 7.676946 7.631444 7.540366 7.927112 24 C 8.336147 6.830755 6.599266 6.595193 6.865328 25 C 7.360798 5.630812 5.342884 5.233301 5.556211 26 C 3.298544 2.513518 1.523521 2.534446 2.996441 27 C 3.697013 3.578311 2.531584 3.620624 3.664305 28 C 4.367183 4.718798 3.806458 4.768363 4.659542 29 C 4.692716 5.077796 4.349494 5.121801 5.099159 30 C 4.379331 4.391189 3.847979 4.419980 4.640407 31 C 3.689187 3.108520 2.562031 3.122545 3.617475 32 H 3.127792 4.450581 5.212157 6.616900 7.616002 33 H 1.081251 2.861440 3.567823 4.866344 5.897124 34 H 4.331511 2.644311 1.922164 2.491938 3.088019 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121484 5.739910 5.873738 4.948482 5.670682 37 H 8.602683 6.557146 6.819685 6.309593 7.042942 38 H 10.072290 8.348283 8.559044 8.273622 8.858614 39 H 8.581125 7.288066 6.941271 7.071717 7.207646 40 H 6.804887 5.139571 4.623182 4.606741 4.782828 41 H 3.967106 3.815766 2.721548 3.861044 3.816139 42 H 5.525348 6.125503 5.433292 6.173159 6.064323 43 H 5.038022 5.072266 4.697020 5.094321 5.353673 44 H 2.734472 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170090 46 H 6.042058 4.213962 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861900 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719912 3.027774 2.501814 3.716849 1.401822 22 C 5.975461 4.404758 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941109 3.761870 2.452637 2.423041 25 C 4.156105 3.761265 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540032 7.376694 28 C 6.125651 8.527966 7.909055 11.876575 8.756628 29 C 6.573433 8.982763 8.551637 12.922252 9.550057 30 C 5.866977 8.208798 7.960309 12.737007 9.094015 31 C 4.524784 6.846643 6.606911 11.493844 7.764302 32 H 6.732513 7.888364 6.999162 8.828259 7.084298 33 H 5.726785 7.628278 7.211462 11.266652 8.067327 34 H 2.451104 4.200380 3.185383 7.108880 3.792865 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603449 2.937839 37 H 4.826418 2.740231 2.728119 4.582708 2.161615 38 H 6.864513 5.069584 4.647754 2.671565 3.407098 39 H 6.181799 5.880669 4.631872 2.674021 3.406832 40 H 3.774985 4.030342 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280206 9.778163 6.913796 42 H 7.638219 10.049856 9.628576 13.940958 10.620975 43 H 6.510791 8.766362 8.659657 13.628460 9.868003 44 H 3.388298 5.143702 5.011403 9.887127 6.131576 45 H 2.546026 3.913083 3.528337 8.131799 4.476685 46 H 2.764296 4.797989 4.187319 8.566613 5.081694 47 H 2.690423 4.481698 4.391621 9.421613 5.574943 48 H 3.434131 5.704592 5.400960 10.235586 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037591 9.080596 9.038034 7.930067 6.717728 27 C 8.707720 9.617745 9.376164 8.155208 7.068193 28 C 10.090589 11.001333 10.736285 9.493949 8.430759 29 C 10.847246 11.857691 11.719388 10.532000 9.387521 30 C 10.325620 11.435612 11.459812 10.366934 9.134061 31 C 8.970768 10.104160 10.188847 9.147714 7.883557 32 H 7.856347 8.302389 8.032863 7.270408 6.765259 33 H 9.090401 10.050054 10.099612 9.188403 8.134013 34 H 5.120943 6.012341 5.856928 4.738839 3.549835 35 H 6.800444 8.070157 8.399507 7.541863 6.166784 36 H 2.929412 4.249297 5.271602 5.283638 4.287648 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262531 9.057897 8.684974 7.412172 6.426456 42 H 11.924946 12.924537 12.757690 11.549912 10.427118 43 H 11.052797 12.215034 12.322643 11.275974 10.010504 44 H 7.097341 8.255509 8.567668 7.788497 6.551795 45 H 5.418683 6.521387 6.821672 6.100867 4.908247 46 H 6.437715 7.422972 7.300834 6.143228 4.914344 47 H 6.771944 7.925521 8.078727 7.113225 5.803302 48 H 7.827887 8.929390 8.929059 7.816112 6.534953 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649027 5.638960 6.474507 7.246085 7.254668 33 H 3.121887 3.604824 4.014643 4.035518 3.598849 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048544 4.095295 36 H 7.295113 8.312034 9.598532 10.022270 9.203342 37 H 8.338213 9.149164 10.518447 11.160983 10.515018 38 H 10.059371 10.641796 12.027386 12.854191 12.386073 39 H 8.155166 8.195964 9.481309 10.612261 10.588806 40 H 5.897000 6.131488 7.471945 8.478052 8.316522 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320584 3.653291 4.737909 5.443985 5.226283 47 H 4.006247 4.726046 5.640880 5.962964 5.409419 48 H 2.663621 3.188240 3.928233 4.239075 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506814 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951917 4.910495 0.000000 35 H 2.824021 7.117039 4.795807 3.492952 0.000000 36 H 7.843569 8.688680 8.556266 5.241774 5.201964 37 H 9.137477 8.315071 9.275415 5.649695 6.813023 38 H 11.038938 9.057751 10.896009 7.036241 8.940050 39 H 9.446155 7.324241 9.455398 5.024255 8.080822 40 H 7.124820 6.403558 7.536340 2.762086 5.623168 41 H 3.368415 5.283108 4.149033 3.165931 4.518271 42 H 3.389596 8.032549 4.802506 6.928984 6.056089 43 H 2.135099 8.047857 4.125997 6.554353 4.566537 44 H 2.794041 5.150831 2.702172 3.633597 2.572182 45 H 4.099030 4.582081 3.798092 2.546473 3.019071 46 H 4.247930 7.379906 6.214283 2.662283 3.061599 47 H 4.429266 8.570763 6.827302 3.900317 2.516914 48 H 3.068387 7.874458 5.718098 3.756729 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309163 0.000000 38 H 4.710874 2.459147 0.000000 39 H 6.298193 4.957104 4.301407 0.000000 40 H 4.758641 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815019 10.103615 7.350910 5.444935 42 H 11.085364 12.244292 13.926222 11.589049 9.497619 43 H 9.711226 11.158565 13.134050 11.550451 9.235047 44 H 6.035333 7.109081 9.065078 8.302757 6.104975 45 H 4.819069 5.519159 7.341702 6.673111 4.592439 46 H 5.809594 6.874466 8.449168 6.369746 4.033461 47 H 5.372394 6.959689 8.856045 7.531683 5.145073 48 H 6.701137 8.108011 9.919668 8.081809 5.695767 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514083 0.000000 45 H 4.563386 7.190072 6.074725 1.773866 0.000000 46 H 3.492368 6.400428 6.061850 4.762900 4.395575 47 H 4.894385 6.878348 5.989844 4.918713 4.817702 48 H 3.550521 5.137171 4.551639 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212812946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000004 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 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 -0.000000060 -0.000001056 -0.000000796 2 9 -0.000000045 -0.000000206 -0.000000116 3 9 0.000000910 0.000001392 0.000000595 4 8 0.000000202 0.000000347 0.000000217 5 7 -0.000000688 0.000000338 0.000000446 6 7 -0.000000595 0.000000366 0.000000894 7 7 -0.000001127 0.000000653 0.000001096 8 7 0.000000136 -0.000000393 -0.000000317 9 7 -0.000000258 -0.000000103 0.000000070 10 6 -0.000000857 0.000000676 0.000001115 11 6 -0.000000535 0.000000685 0.000000696 12 6 -0.000000493 -0.000000121 0.000000209 13 6 0.000000127 -0.000000001 0.000000039 14 6 0.000000315 -0.000000238 -0.000000358 15 6 0.000000820 -0.000000142 -0.000000575 16 6 -0.000000010 -0.000000536 -0.000000532 17 6 -0.000000210 -0.000001086 -0.000000720 18 6 -0.000000118 -0.000000653 -0.000000473 19 6 -0.000000208 -0.000000191 -0.000000004 20 6 -0.000000140 -0.000000537 -0.000000396 21 6 -0.000000404 -0.000000844 -0.000000385 22 6 -0.000000467 -0.000000700 -0.000000324 23 6 -0.000000197 -0.000000312 -0.000000172 24 6 0.000000075 -0.000000033 -0.000000052 25 6 0.000000108 -0.000000149 -0.000000175 26 6 0.000000232 0.000000373 0.000000122 27 6 0.000000571 0.000000749 0.000000263 28 6 0.000000749 0.000000971 0.000000344 29 6 0.000000601 0.000000833 0.000000322 30 6 0.000000392 0.000000407 0.000000097 31 6 0.000000217 0.000000174 -0.000000000 32 1 -0.000001012 0.000000850 0.000001303 33 1 -0.000000621 0.000000402 0.000000778 34 1 0.000000173 0.000000218 -0.000000012 35 1 0.000000169 -0.000000455 -0.000000486 36 1 -0.000000374 -0.000001339 -0.000000870 37 1 -0.000000636 -0.000001136 -0.000000560 38 1 -0.000000672 -0.000000937 -0.000000364 39 1 0.000000267 0.000000289 0.000000062 40 1 0.000000324 0.000000073 -0.000000145 41 1 0.000000605 0.000000895 0.000000382 42 1 0.000000763 0.000001011 0.000000383 43 1 0.000000315 0.000000263 0.000000044 44 1 -0.000000551 -0.000000205 0.000000097 45 1 -0.000000566 -0.000000290 0.000000132 46 1 0.000000909 0.000000072 -0.000000480 47 1 0.000000918 -0.000000400 -0.000000856 48 1 0.000000944 0.000000023 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001392 RMS 0.000000561 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 0.000000032 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 95 DE= 3.41D-11 DEPred=-2.71D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00226 0.00271 0.00301 0.00356 0.00772 Eigenvalues --- 0.00900 0.00996 0.01386 0.01549 0.01653 Eigenvalues --- 0.01807 0.01887 0.02043 0.02077 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02185 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02245 Eigenvalues --- 0.02256 0.02265 0.02272 0.02310 0.02412 Eigenvalues --- 0.02446 0.02496 0.02782 0.03157 0.04452 Eigenvalues --- 0.04713 0.04834 0.05183 0.05446 0.05571 Eigenvalues --- 0.05624 0.06076 0.06516 0.06909 0.07352 Eigenvalues --- 0.07856 0.08334 0.08889 0.09636 0.12718 Eigenvalues --- 0.14924 0.15520 0.15831 0.15929 0.15978 Eigenvalues --- 0.15986 0.16002 0.16007 0.16009 0.16012 Eigenvalues --- 0.16034 0.16129 0.16138 0.16847 0.18848 Eigenvalues --- 0.19336 0.19820 0.21369 0.21753 0.21990 Eigenvalues --- 0.22260 0.22990 0.23019 0.23656 0.23754 Eigenvalues --- 0.23921 0.24578 0.24690 0.24917 0.24976 Eigenvalues --- 0.25082 0.25141 0.25369 0.25860 0.26793 Eigenvalues --- 0.28214 0.29372 0.30375 0.30604 0.31969 Eigenvalues --- 0.33319 0.33718 0.34257 0.34467 0.34525 Eigenvalues --- 0.34632 0.34721 0.34806 0.35306 0.35349 Eigenvalues --- 0.35424 0.35480 0.35484 0.35509 0.35535 Eigenvalues --- 0.35774 0.35996 0.36145 0.36218 0.37021 Eigenvalues --- 0.39086 0.39821 0.41229 0.42206 0.42521 Eigenvalues --- 0.43159 0.44508 0.45505 0.45587 0.46759 Eigenvalues --- 0.47010 0.47107 0.47571 0.47840 0.47982 Eigenvalues --- 0.48211 0.48791 0.49778 0.50872 0.51459 Eigenvalues --- 0.53061 0.53914 0.54924 0.56274 0.59511 Eigenvalues --- 0.63666 0.65750 1.26668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.61460344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25967326D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49331 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 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0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 -0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 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0.00834 D84 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D85 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D87 -3.11563 -0.00000 0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 -0.00000 0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D92 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 0.00000 0.00000 3.13943 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13847 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12461 -0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 -0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.285822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961781 7.972957 6.685674 2 9 0 -2.018489 10.802738 2.800189 3 9 0 2.366561 9.395195 -0.054854 4 8 0 1.083371 8.432580 4.455566 5 7 0 1.115346 11.190444 5.099051 6 7 0 2.097015 10.918152 5.982117 7 7 0 2.730088 12.575610 4.579128 8 7 0 -0.484684 7.382135 6.489052 9 7 0 3.758524 4.215886 11.982159 10 6 0 3.039224 11.773520 5.629308 11 6 0 1.511185 12.175263 4.271187 12 6 0 -0.112700 10.433354 5.106640 13 6 0 -0.057035 9.194298 4.172751 14 6 0 -1.349045 8.335065 4.371643 15 6 0 -1.352192 7.108879 3.451828 16 6 0 -1.469129 7.889819 5.802135 17 6 0 -2.181901 7.279890 8.045553 18 6 0 -0.861544 7.036549 7.767932 19 6 0 2.977811 4.698306 11.269391 20 6 0 0.125555 6.445503 8.681325 21 6 0 -0.111924 6.374132 10.061041 22 6 0 0.817360 5.800530 10.912223 23 6 0 2.015289 5.290125 10.393830 24 6 0 2.267891 5.364785 9.018336 25 6 0 1.329351 5.937703 8.175098 26 6 0 0.056482 9.651383 2.723853 27 6 0 1.173922 9.306737 1.963447 28 6 0 1.281471 9.742288 0.651780 29 6 0 0.308402 10.522343 0.047118 30 6 0 -0.810998 10.873870 0.793769 31 6 0 -0.916158 10.437340 2.103752 32 1 0 3.982972 11.823843 6.155293 33 1 0 0.886192 12.564593 3.479411 34 1 0 0.931532 8.013628 5.323170 35 1 0 -2.212463 8.963246 4.133956 36 1 0 -2.731956 7.071838 8.951958 37 1 0 -1.024066 6.787005 10.479749 38 1 0 0.627599 5.751919 11.979084 39 1 0 3.196251 4.971270 8.618322 40 1 0 1.519991 5.990446 7.109053 41 1 0 1.954601 8.701568 2.407147 42 1 0 0.428266 10.844579 -0.981055 43 1 0 -1.604697 11.481729 0.373488 44 1 0 -0.937369 11.088969 4.820659 45 1 0 -0.265809 10.108341 6.137465 46 1 0 -0.463428 6.500628 3.634176 47 1 0 -2.239537 6.496799 3.633187 48 1 0 -1.354706 7.415228 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898413 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641970 4.240218 4.787180 0.000000 5 N 5.430705 3.905892 5.599213 2.832121 0.000000 6 N 5.895811 5.203398 6.231939 3.088025 1.348193 7 N 7.617042 5.371841 5.632138 4.460005 2.190068 8 N 2.554161 5.259353 7.416517 2.774401 4.358374 9 N 9.345096 12.691298 13.177726 9.032527 10.149287 10 C 7.181382 5.875950 6.198274 4.045357 2.079052 11 C 6.595191 4.062789 5.212971 3.771564 1.346074 12 C 4.082176 3.014662 5.819410 2.420244 1.442685 13 C 4.030386 2.884147 4.877173 1.400259 2.493412 14 C 2.843726 3.001171 5.875668 2.435816 3.841293 15 C 3.714184 3.809616 5.599391 2.948159 5.045915 16 C 1.736538 4.218835 7.161214 2.936510 4.250642 17 C 1.714008 6.320680 9.527833 4.987855 5.903062 18 C 2.541483 6.340439 8.785206 4.086975 5.318445 19 C 8.186119 11.573870 12.274889 7.997619 9.148209 20 C 3.980877 7.626938 9.489132 4.766857 6.027176 21 C 4.697981 8.715934 10.844402 6.089934 7.023133 22 C 6.071660 9.943300 11.644673 6.977598 7.933028 23 C 6.761599 10.213894 11.231651 6.782807 7.978618 24 C 6.292324 9.306435 9.928581 5.624351 7.115298 25 C 4.977394 7.985376 8.986777 4.485514 6.090908 26 C 5.255764 2.374225 3.622611 2.353468 3.021831 27 C 6.417354 3.623484 2.346008 2.642538 3.658386 28 C 7.585750 4.077983 1.340607 4.027824 4.680061 29 C 7.827126 3.615584 2.348804 4.939848 5.159413 30 C 6.910551 2.342822 3.606040 4.791377 4.727205 31 C 5.590328 1.354131 4.064713 3.680789 3.696753 32 H 7.958657 6.951036 6.861271 4.774665 3.120917 33 H 6.794862 3.464484 4.972686 4.250328 2.136359 34 H 4.125040 4.779873 5.735083 0.975352 3.190012 35 H 2.837854 2.280415 6.220946 3.353738 4.118996 36 H 2.449668 7.230000 10.607333 6.051932 6.827118 37 H 4.422242 8.722994 11.369999 6.590902 7.274563 38 H 6.770291 10.805769 12.693034 7.999812 8.783525 39 H 7.118048 9.749369 9.771565 5.811495 7.442685 40 H 4.918930 7.365140 7.976876 3.632581 5.589618 41 H 6.558009 4.511634 2.590806 2.242191 3.761011 42 H 8.861003 4.504017 2.591438 5.983624 6.128572 43 H 7.348255 2.553651 4.506439 5.760762 5.460258 44 H 4.157650 2.309339 6.128250 3.357542 2.073990 45 H 3.482622 3.832947 6.766296 2.730796 2.038834 46 H 4.209651 4.649935 5.476887 2.607624 5.160693 47 H 3.466750 4.391338 6.574077 3.932591 5.952671 48 H 4.608261 3.474720 4.879401 3.345555 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407445 6.399590 0.000000 9 N 9.147758 11.213720 7.629165 0.000000 10 C 1.320563 1.357126 5.695731 9.899189 0.000000 11 C 2.202455 1.319405 5.645928 11.307577 2.083457 12 C 2.425764 3.598469 3.370367 10.045697 3.464658 13 C 3.299304 4.400734 2.971881 10.016483 4.284946 14 C 4.597966 5.887664 2.477623 10.048624 5.715032 15 C 5.727997 6.915270 3.170484 10.356416 6.766449 16 C 4.681941 6.409821 1.303354 8.889254 5.953003 17 C 5.983631 8.011765 2.305145 7.757167 7.300075 18 C 5.197023 7.331404 1.377311 6.860093 6.498353 19 C 8.210819 10.337935 6.484091 1.162016 9.048367 20 C 5.583634 7.822393 2.460840 5.391211 6.796473 21 C 6.493470 8.751385 3.730164 4.830019 7.663119 22 C 7.220354 9.469336 4.874549 3.508034 8.277830 23 C 7.151544 9.348796 5.086616 2.591456 8.110704 24 C 6.331486 8.480341 4.247781 3.510869 7.290566 25 C 5.495757 7.678207 2.867029 4.833140 6.592532 26 C 4.047809 4.375079 4.429343 11.356319 4.673530 27 C 4.427015 4.466426 5.190007 11.531327 4.796134 28 C 5.519081 5.054727 6.539371 12.847350 5.656093 29 C 6.211281 5.533497 7.210299 13.932693 6.339060 30 C 5.947895 5.455653 6.688419 13.798165 6.246280 31 C 4.934785 4.898448 5.362025 12.575455 5.464427 32 H 2.099309 2.149225 6.308733 9.585601 1.081598 33 H 3.231160 2.146963 6.147774 12.257566 3.143788 34 H 3.198253 4.959847 1.940034 8.170487 4.321212 35 H 5.080251 6.138091 3.321386 10.944605 6.141167 36 H 6.850770 8.902082 3.348495 7.711349 8.151830 37 H 6.858296 9.078488 4.070722 5.633919 8.056205 38 H 8.050637 10.283120 5.833971 3.487420 9.077184 39 H 6.597219 8.623130 4.888286 3.493158 7.431653 40 H 5.087753 7.157460 2.517920 5.648651 6.159680 41 H 4.208793 4.508556 4.934873 10.726431 4.582097 42 H 7.160719 6.261828 8.283991 14.935699 7.167770 43 H 6.743664 6.137943 7.447230 14.707748 7.019600 44 H 3.253559 3.964679 4.090120 10.980790 4.115315 45 H 2.502572 4.182252 2.757484 9.223704 3.735545 46 H 5.619894 6.927978 2.987946 9.629836 6.637206 47 H 6.623558 7.908471 3.466885 10.530177 7.726163 48 H 6.082415 6.931892 4.177898 11.320047 6.979338 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369741 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876948 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965330 2.520033 1.502987 2.479412 17 C 7.200652 4.781540 4.814417 3.912116 4.671184 18 C 6.653078 4.379671 4.269478 3.668593 4.344504 19 C 10.345566 8.967805 8.932331 8.917769 9.256028 20 C 7.362027 5.360792 5.283603 4.931354 5.474618 21 C 8.355239 6.404949 6.529036 6.143694 6.764600 22 C 9.231575 7.485510 7.596230 7.341414 7.878846 23 C 9.227459 7.676947 7.631443 7.540367 7.927117 24 C 8.336105 6.830737 6.599254 6.595191 6.865338 25 C 7.360757 5.630792 5.342870 5.233299 5.556222 26 C 3.298541 2.513519 1.523522 2.534445 2.996438 27 C 3.697005 3.578313 2.531584 3.620623 3.664302 28 C 4.367177 4.718799 3.806459 4.768362 4.659538 29 C 4.692717 5.077796 4.349494 5.121800 5.099153 30 C 4.379337 4.391188 3.847979 4.419978 4.640402 31 C 3.689192 3.108520 2.562031 3.122544 3.617470 32 H 3.127793 4.450580 5.212162 6.616901 7.616008 33 H 1.081251 2.861441 3.567812 4.866340 5.897113 34 H 4.331497 2.644311 1.922163 2.491938 3.088023 35 H 4.919496 2.741593 2.168123 1.093890 2.155003 36 H 8.121503 5.739926 5.873743 4.948481 5.670674 37 H 8.602736 6.557190 6.819710 6.309601 7.042936 38 H 10.072326 8.348314 8.559061 8.273627 8.858611 39 H 8.581057 7.288033 6.941250 7.071712 7.207660 40 H 6.804816 5.139530 4.623154 4.606736 4.782846 41 H 3.967092 3.815768 2.721548 3.861043 3.816137 42 H 5.525349 6.125503 5.433292 6.173158 6.064318 43 H 5.038032 5.072265 4.697020 5.094320 5.353667 44 H 2.734478 1.091648 2.187362 2.820475 4.229290 45 H 3.303464 1.091639 2.176962 2.726909 4.170089 46 H 6.042049 4.213964 2.776882 2.166411 1.092301 47 H 6.835196 4.710728 3.511545 2.171985 1.093121 48 H 5.861896 4.238157 2.825151 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719915 3.027771 2.501814 3.716848 1.401822 22 C 5.975463 4.404756 3.772669 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941112 3.761870 2.452637 2.423042 25 C 4.156104 3.761268 2.484606 3.718625 1.401161 26 C 3.860883 6.241380 5.755246 10.300163 6.765643 27 C 4.871231 7.236136 6.556593 10.540030 7.376694 28 C 6.125651 8.527967 7.909055 11.876573 8.756628 29 C 6.573433 8.982765 8.551638 12.922250 9.550058 30 C 5.866978 8.208802 7.960310 12.737006 9.094015 31 C 4.524784 6.846648 6.606913 11.493843 7.764303 32 H 6.732508 7.888361 6.999151 8.828228 7.084282 33 H 5.726788 7.628298 7.211468 11.266638 8.067326 34 H 2.451104 4.200381 3.185383 7.108879 3.792865 35 H 2.118398 4.258545 4.329309 9.800156 5.699467 36 H 3.490732 1.080471 2.213957 6.603452 2.937841 37 H 4.826423 2.740225 2.728120 4.582708 2.161615 38 H 6.864516 5.069581 4.647754 2.671565 3.407098 39 H 6.181797 5.880673 4.631872 2.674021 3.406832 40 H 3.774982 4.030348 2.683312 4.593830 2.150249 41 H 4.889459 7.136066 6.280205 9.778161 6.913795 42 H 7.638219 10.049857 9.628576 13.940957 10.620975 43 H 6.510791 8.766367 8.659659 13.628459 9.868004 44 H 3.388307 5.143722 5.011414 9.887130 6.131585 45 H 2.546029 3.913098 3.528346 8.131802 4.476692 46 H 2.764296 4.797983 4.187320 8.566621 5.081698 47 H 2.690421 4.481688 4.391618 9.421619 5.574943 48 H 3.434131 5.704587 5.400961 10.235593 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384593 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037603 9.080606 9.038034 7.930055 6.717715 27 C 8.707732 9.617755 9.376163 8.155195 7.068179 28 C 10.090601 11.001343 10.736284 9.493936 8.430746 29 C 10.847257 11.857701 11.719387 10.531987 9.387509 30 C 10.325632 11.435622 11.459812 10.366922 9.134049 31 C 8.970780 10.104170 10.188847 9.147702 7.883545 32 H 7.856360 8.302395 8.032835 7.270347 6.765202 33 H 9.090429 10.050074 10.099601 9.188364 8.133975 34 H 5.120954 6.012350 5.856927 4.738827 3.549819 35 H 6.800449 8.070161 8.399507 7.541860 6.166780 36 H 2.929407 4.249295 5.271606 5.283645 4.287655 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262541 9.057906 8.684972 7.412158 6.426441 42 H 11.924957 12.924546 12.757689 11.549900 10.427106 43 H 11.052810 12.215045 12.322642 11.275963 10.010493 44 H 7.097369 8.255532 8.567673 7.788483 6.551780 45 H 5.418712 6.521411 6.821675 6.100850 4.908228 46 H 6.437713 7.422973 7.300841 6.143242 4.914358 47 H 6.771934 7.925514 8.078731 7.113241 5.803318 48 H 7.827886 8.929391 8.929065 7.816122 6.534962 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826118 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649043 5.638985 6.474538 7.246115 7.254691 33 H 3.121871 3.604796 4.014616 4.035500 3.598843 34 H 3.194433 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295117 8.312035 9.598534 10.022272 9.203346 37 H 8.338236 9.149186 10.518469 11.161005 10.515041 38 H 10.059388 10.641812 12.027402 12.854207 12.386089 39 H 8.155145 8.195941 9.481287 10.612240 10.588785 40 H 5.896974 6.131460 7.471920 8.478028 8.316499 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910840 4.965854 4.034611 45 H 3.459108 4.487518 5.711463 6.131350 5.425713 46 H 3.320580 3.653285 4.737902 5.443978 5.226276 47 H 4.006244 4.726043 5.640876 5.962960 5.409415 48 H 2.663618 3.188239 3.928230 4.239069 3.853189 31 32 33 34 35 31 C 0.000000 32 H 6.506831 0.000000 33 H 3.109036 4.159219 0.000000 34 H 4.433169 4.951914 4.910477 0.000000 35 H 2.824020 7.117038 4.795810 3.492951 0.000000 36 H 7.843573 8.688679 8.556292 5.241776 5.201964 37 H 9.137501 8.315111 9.275470 5.649715 6.813031 38 H 11.038955 9.057777 10.896047 7.036255 8.940055 39 H 9.446134 7.324151 9.455334 5.024234 8.080816 40 H 7.124796 6.403472 7.536273 2.762051 5.623161 41 H 3.368415 5.283133 4.149001 3.165932 4.518271 42 H 3.389596 8.032581 4.802489 6.928984 6.056089 43 H 2.135099 8.047879 4.126001 6.554352 4.566537 44 H 2.794039 5.150829 2.702182 3.633598 2.572183 45 H 4.099028 4.582075 3.798097 2.546473 3.019064 46 H 4.247925 7.379913 6.214265 2.662289 3.061599 47 H 4.429263 8.570766 6.827295 3.900320 2.516915 48 H 3.068381 7.874470 5.718085 3.756734 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309148 0.000000 38 H 4.710869 2.459146 0.000000 39 H 6.298201 4.957104 4.301408 0.000000 40 H 4.758651 4.297479 4.956860 2.475169 0.000000 41 H 8.213062 8.815040 10.103630 7.350885 5.444905 42 H 11.085366 12.244314 13.926239 11.589027 9.497596 43 H 9.711230 11.158588 13.134067 11.550431 9.235025 44 H 6.035355 7.109129 9.065113 8.302729 6.104941 45 H 4.819086 5.519208 7.341736 6.673081 4.592398 46 H 5.809588 6.874460 8.449165 6.369764 4.033485 47 H 5.372380 6.959670 8.856032 7.531707 5.145103 48 H 6.701130 8.108008 9.919666 8.081822 5.695782 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965281 4.514080 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492363 6.400421 6.061843 4.762902 4.395577 47 H 4.894382 6.878343 5.989840 4.918715 4.817701 48 H 3.550521 5.137165 4.551632 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311362 0.0724233 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211686864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000019 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3134 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2789 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000353 -0.000001114 -0.000000772 2 9 0.000000005 -0.000000239 -0.000000229 3 9 0.000001101 0.000001341 0.000000454 4 8 0.000000397 0.000000245 -0.000000017 5 7 -0.000000703 0.000000326 0.000000586 6 7 -0.000000914 0.000000541 0.000000410 7 7 -0.000000463 0.000001050 0.000001173 8 7 -0.000000173 -0.000000309 -0.000000514 9 7 -0.000000242 -0.000000087 0.000000055 10 6 -0.000000747 0.000000545 0.000001173 11 6 -0.000001282 -0.000000117 0.000001162 12 6 -0.000000170 -0.000000200 0.000000091 13 6 -0.000000178 0.000000663 -0.000000041 14 6 0.000000318 -0.000000283 -0.000000490 15 6 0.000000808 -0.000000200 -0.000000503 16 6 0.000000490 -0.000000608 -0.000000349 17 6 -0.000000208 -0.000000914 -0.000000794 18 6 -0.000000059 -0.000000790 -0.000000404 19 6 -0.000000341 -0.000000158 -0.000000082 20 6 -0.000000131 -0.000000566 -0.000000252 21 6 -0.000000445 -0.000000773 -0.000000648 22 6 -0.000000183 -0.000000806 -0.000000375 23 6 -0.000000243 -0.000000304 0.000000016 24 6 -0.000000021 -0.000000030 -0.000000033 25 6 0.000000087 -0.000000171 -0.000000173 26 6 0.000000441 0.000000229 0.000000072 27 6 0.000000462 0.000000765 0.000000412 28 6 0.000000453 0.000001071 0.000000592 29 6 0.000000769 0.000000775 0.000000185 30 6 0.000000336 0.000000400 0.000000188 31 6 0.000000181 0.000000251 0.000000123 32 1 -0.000000958 0.000000894 0.000001266 33 1 -0.000000659 0.000000558 0.000000678 34 1 0.000000175 0.000000071 0.000000245 35 1 0.000000133 -0.000000503 -0.000000453 36 1 -0.000000286 -0.000001351 -0.000000863 37 1 -0.000000581 -0.000001074 -0.000000562 38 1 -0.000000628 -0.000000883 -0.000000376 39 1 0.000000231 0.000000242 0.000000093 40 1 0.000000264 0.000000049 -0.000000124 41 1 0.000000608 0.000000919 0.000000334 42 1 0.000000761 0.000001011 0.000000374 43 1 0.000000276 0.000000278 0.000000040 44 1 -0.000000508 -0.000000272 0.000000078 45 1 -0.000000601 -0.000000179 0.000000122 46 1 0.000000913 0.000000080 -0.000000513 47 1 0.000000903 -0.000000402 -0.000000862 48 1 0.000000964 0.000000029 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001351 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000091 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 96 DE= -9.09D-12 DEPred=-8.29D-12 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00237 0.00263 0.00318 0.00375 0.00773 Eigenvalues --- 0.00910 0.00990 0.01406 0.01527 0.01658 Eigenvalues --- 0.01807 0.01892 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02182 0.02187 0.02195 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02256 0.02264 0.02272 0.02311 0.02401 Eigenvalues --- 0.02474 0.02508 0.02782 0.03166 0.04491 Eigenvalues --- 0.04729 0.04966 0.05183 0.05447 0.05569 Eigenvalues --- 0.05619 0.06053 0.06508 0.06915 0.07176 Eigenvalues --- 0.07822 0.08331 0.08900 0.09635 0.12700 Eigenvalues --- 0.14965 0.15496 0.15867 0.15931 0.15974 Eigenvalues --- 0.15988 0.16002 0.16007 0.16009 0.16013 Eigenvalues --- 0.16038 0.16130 0.16150 0.16869 0.18813 Eigenvalues --- 0.19337 0.19675 0.21403 0.21955 0.22098 Eigenvalues --- 0.22322 0.22989 0.23026 0.23621 0.23774 Eigenvalues --- 0.23917 0.24567 0.24666 0.24905 0.24977 Eigenvalues --- 0.25081 0.25189 0.25372 0.25875 0.26770 Eigenvalues --- 0.28209 0.29378 0.30366 0.30623 0.31940 Eigenvalues --- 0.33271 0.33749 0.34262 0.34458 0.34531 Eigenvalues --- 0.34624 0.34725 0.34807 0.35239 0.35348 Eigenvalues --- 0.35424 0.35475 0.35483 0.35507 0.35541 Eigenvalues --- 0.35776 0.35997 0.36144 0.36200 0.37017 Eigenvalues --- 0.39105 0.39805 0.41157 0.42208 0.42539 Eigenvalues --- 0.43303 0.44529 0.45562 0.45906 0.46751 Eigenvalues --- 0.47013 0.47166 0.47528 0.47893 0.47943 Eigenvalues --- 0.48213 0.48651 0.49885 0.50656 0.51354 Eigenvalues --- 0.53000 0.53950 0.54907 0.56287 0.59521 Eigenvalues --- 0.63662 0.66065 1.26665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.22456438D-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= 2.37346158D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49331 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91967 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90431 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 -0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11786 0.00000 0.00000 0.00001 0.00001 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00001 0.00001 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 0.00000 0.00000 3.10721 D10 -0.00518 -0.00000 0.00000 0.00000 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0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.787795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961769 7.972969 6.685672 2 9 0 -2.018491 10.802722 2.800189 3 9 0 2.366579 9.395226 -0.054846 4 8 0 1.083381 8.432581 4.455566 5 7 0 1.115328 11.190453 5.099052 6 7 0 2.097017 10.918155 5.982094 7 7 0 2.730036 12.575662 4.579139 8 7 0 -0.484679 7.382116 6.489044 9 7 0 3.758503 4.215855 11.982161 10 6 0 3.039205 11.773549 5.629292 11 6 0 1.511135 12.175301 4.271208 12 6 0 -0.112707 10.433345 5.106644 13 6 0 -0.057029 9.194294 4.172751 14 6 0 -1.349033 8.335050 4.371636 15 6 0 -1.352163 7.108861 3.451823 16 6 0 -1.469121 7.889807 5.802127 17 6 0 -2.181891 7.279906 8.045554 18 6 0 -0.861538 7.036548 7.767929 19 6 0 2.977794 4.698280 11.269393 20 6 0 0.125557 6.445497 8.681324 21 6 0 -0.111886 6.374212 10.061050 22 6 0 0.817394 5.800604 10.912234 23 6 0 2.015278 5.290107 10.393831 24 6 0 2.267844 5.364681 9.018325 25 6 0 1.329310 5.937607 8.175086 26 6 0 0.056489 9.651385 2.723855 27 6 0 1.173934 9.306751 1.963451 28 6 0 1.281483 9.742308 0.651786 29 6 0 0.308409 10.522356 0.047123 30 6 0 -0.810996 10.873870 0.793772 31 6 0 -0.916156 10.437336 2.103754 32 1 0 3.982961 11.823875 6.155262 33 1 0 0.886122 12.564642 3.479453 34 1 0 0.931544 8.013624 5.323167 35 1 0 -2.212456 8.963221 4.133942 36 1 0 -2.731942 7.071863 8.951964 37 1 0 -1.023991 6.787162 10.479762 38 1 0 0.627663 5.752060 11.979103 39 1 0 3.196171 4.971095 8.618304 40 1 0 1.519920 5.990287 7.109032 41 1 0 1.954618 8.701587 2.407150 42 1 0 0.428274 10.844596 -0.981049 43 1 0 -1.604699 11.481724 0.373491 44 1 0 -0.937384 11.088951 4.820666 45 1 0 -0.265811 10.108327 6.137468 46 1 0 -0.463398 6.500615 3.634182 47 1 0 -2.239507 6.496778 3.633173 48 1 0 -1.354665 7.415209 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898393 0.000000 3 F 8.709115 5.418589 0.000000 4 O 4.641966 4.240218 4.787181 0.000000 5 N 5.430680 3.905883 5.599208 2.832128 0.000000 6 N 5.895801 5.203388 6.231903 3.088013 1.348192 7 N 7.617015 5.371824 5.632148 4.460030 2.190068 8 N 2.554162 5.259351 7.416521 2.774405 4.358386 9 N 9.345093 12.691300 13.177742 9.032536 10.149315 10 C 7.181368 5.875935 6.198247 4.045362 2.079052 11 C 6.595158 4.062773 5.212998 3.771593 1.346074 12 C 4.082148 3.014662 5.819409 2.420244 1.442685 13 C 4.030375 2.884146 4.877174 1.400259 2.493413 14 C 2.843727 3.001170 5.875669 2.435815 3.841294 15 C 3.714202 3.809623 5.599396 2.948153 5.045915 16 C 1.736538 4.218829 7.161216 2.936511 4.250642 17 C 1.714008 6.320663 9.527835 4.987852 5.903042 18 C 2.541483 6.340429 8.785209 4.086975 5.318442 19 C 8.186116 11.573870 12.274904 7.997627 9.148234 20 C 3.980876 7.626932 9.489138 4.766860 6.027182 21 C 4.697982 8.715902 10.844384 6.089909 7.023080 22 C 6.071660 9.943274 11.644661 6.977579 7.932989 23 C 6.761596 10.213893 11.231664 6.782814 7.978639 24 C 6.292319 9.306458 9.928619 5.624387 7.115378 25 C 4.977390 7.985401 8.986814 4.485555 6.090990 26 C 5.255755 2.374225 3.622611 2.353468 3.021826 27 C 6.417350 3.623484 2.346008 2.642538 3.658382 28 C 7.585745 4.077983 1.340607 4.027825 4.680054 29 C 7.827118 3.615584 2.348804 4.939849 5.159405 30 C 6.910538 2.342822 3.606040 4.791377 4.727196 31 C 5.590314 1.354131 4.064713 3.680789 3.696745 32 H 7.958649 6.951021 6.861230 4.774663 3.120917 33 H 6.794819 3.464467 4.972748 4.250369 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190023 35 H 2.837851 2.280413 6.220943 3.353738 4.118998 36 H 2.449671 7.229983 10.607335 6.051928 6.827093 37 H 4.422244 8.722935 11.369958 6.590854 7.274456 38 H 6.770292 10.805728 12.693006 7.999780 8.783452 39 H 7.118043 9.749412 9.771627 5.811554 7.442813 40 H 4.918922 7.365189 7.976941 3.632664 5.589762 41 H 6.558010 4.511634 2.590805 2.242192 3.761010 42 H 8.860996 4.504017 2.591438 5.983625 6.128563 43 H 7.348240 2.553650 4.506439 5.760762 5.460248 44 H 4.157611 2.309338 6.128253 3.357542 2.073989 45 H 3.482596 3.832950 6.766295 2.730794 2.038835 46 H 4.209664 4.649944 5.476903 2.607621 5.160697 47 H 3.466779 4.391340 6.574079 3.932588 5.952672 48 H 4.608278 3.474733 4.879398 3.345543 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407462 6.399614 0.000000 9 N 9.147796 11.213780 7.629164 0.000000 10 C 1.320563 1.357126 5.695754 9.899247 0.000000 11 C 2.202454 1.319406 5.645945 11.307619 2.083457 12 C 2.425765 3.598468 3.370369 10.045705 3.464658 13 C 3.299294 4.400743 2.971883 10.016488 4.284943 14 C 4.597964 5.887671 2.477622 10.048622 5.715034 15 C 5.727987 6.915281 3.170475 10.356402 6.766446 16 C 4.681947 6.409826 1.303354 8.889252 5.953010 17 C 5.983626 8.011747 2.305146 7.757163 7.300068 18 C 5.197031 7.331410 1.377311 6.860091 6.498365 19 C 8.210855 10.337989 6.484090 1.162016 9.048422 20 C 5.583652 7.822414 2.460840 5.391209 6.796498 21 C 6.493424 8.751334 3.730157 4.830019 7.663073 22 C 7.220322 9.469303 4.874544 3.508034 8.277802 23 C 7.151576 9.348842 5.086615 2.591456 8.110752 24 C 6.331584 8.480462 4.247786 3.510868 7.290688 25 C 5.495857 7.678323 2.867037 4.833139 6.592649 26 C 4.047788 4.375081 4.429345 11.356326 4.673515 27 C 4.426984 4.466437 5.190011 11.531339 4.796114 28 C 5.519049 5.054731 6.539375 12.847363 5.656067 29 C 6.211252 5.533491 7.210301 13.932704 6.339033 30 C 5.947872 5.455640 6.688420 13.798172 6.246257 31 C 4.934766 4.898437 5.362025 12.575460 5.464409 32 H 2.099310 2.149225 6.308759 9.585672 1.081598 33 H 3.231160 2.146963 6.147789 12.257604 3.143788 34 H 3.198251 4.959874 1.940041 8.170493 4.321225 35 H 5.080255 6.138091 3.321387 10.944606 6.141169 36 H 6.850762 8.902057 3.348495 7.711340 8.151819 37 H 6.858194 9.078371 4.070707 5.633921 8.056096 38 H 8.050569 10.283043 5.833963 3.487420 9.077112 39 H 6.597368 8.623316 4.888295 3.493156 7.431838 40 H 5.087918 7.157647 2.517934 5.648651 6.159869 41 H 4.208761 4.508577 4.934879 10.726446 4.582082 42 H 7.160689 6.261820 8.283993 14.935711 7.167742 43 H 6.743644 6.137924 7.447229 14.707753 7.019576 44 H 3.253564 3.964671 4.090116 10.980794 4.115314 45 H 2.502582 4.182252 2.757487 9.223707 3.735550 46 H 5.619882 6.927999 2.987931 9.629815 6.637208 47 H 6.623553 7.908480 3.466879 10.530164 7.726164 48 H 6.082397 6.931897 4.177888 11.320030 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369754 1.552580 0.000000 14 C 4.789382 2.543931 1.564331 0.000000 15 C 5.876962 3.914955 2.558542 1.532841 0.000000 16 C 5.439771 2.965323 2.520031 1.502987 2.479412 17 C 7.200626 4.781515 4.814408 3.912116 4.671195 18 C 6.653076 4.379659 4.269474 3.668592 4.344503 19 C 10.345604 8.967811 8.932336 8.917768 9.256015 20 C 7.362038 5.360787 5.283602 4.931352 5.474613 21 C 8.355184 6.404896 6.529007 6.143684 6.764605 22 C 9.231536 7.485469 7.596208 7.341406 7.878848 23 C 9.227490 7.676950 7.631447 7.540365 7.927105 24 C 8.336203 6.830785 6.599285 6.595196 6.865315 25 C 7.360852 5.630844 5.342905 5.233306 5.556199 26 C 3.298553 2.513518 1.523521 2.534445 2.996442 27 C 3.697029 3.578312 2.531585 3.620624 3.664306 28 C 4.367198 4.718799 3.806459 4.768362 4.659543 29 C 4.692726 5.077796 4.349494 5.121800 5.099159 30 C 4.379335 4.391188 3.847979 4.419978 4.640408 31 C 3.689190 3.108520 2.562030 3.122543 3.617476 32 H 3.127792 4.450581 5.212156 6.616902 7.616002 33 H 1.081251 2.861439 3.567834 4.866349 5.897137 34 H 4.331524 2.644313 1.922165 2.491939 3.088016 35 H 4.919495 2.741598 2.168125 1.093890 2.155003 36 H 8.121469 5.739899 5.873734 4.948483 5.670688 37 H 8.602619 6.557095 6.819655 6.309582 7.042948 38 H 10.072248 8.348249 8.559025 8.273616 8.858618 39 H 8.581211 7.288114 6.941302 7.071723 7.207629 40 H 6.804978 5.139629 4.623221 4.606750 4.782807 41 H 3.967125 3.815768 2.721549 3.861045 3.816139 42 H 5.525357 6.125503 5.433292 6.173158 6.064324 43 H 5.038022 5.072265 4.697019 5.094318 5.353674 44 H 2.734466 1.091648 2.187360 2.820471 4.229289 45 H 3.303459 1.091639 2.176962 2.726912 4.170090 46 H 6.042073 4.213964 2.776886 2.166411 1.092301 47 H 6.835206 4.710728 3.511545 2.171984 1.093121 48 H 5.861908 4.238157 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609106 5.698089 0.000000 20 C 3.594273 2.534710 1.469009 4.229199 0.000000 21 C 4.719908 3.027776 2.501814 3.716848 1.401822 22 C 5.975458 4.404758 3.772668 2.451532 2.423115 23 C 6.323228 5.204799 4.268664 1.429442 2.799760 24 C 5.539413 4.941104 3.761869 2.452636 2.423041 25 C 4.156108 3.761260 2.484605 3.718624 1.401161 26 C 3.860881 6.241373 5.755244 10.300169 6.765643 27 C 4.871233 7.236134 6.556594 10.540041 7.376698 28 C 6.125651 8.527965 7.909056 11.876584 8.756632 29 C 6.573432 8.982760 8.551636 12.922260 9.550059 30 C 5.866974 8.208792 7.960305 12.737012 9.094014 31 C 4.524781 6.846637 6.606907 11.493848 7.764301 32 H 6.732518 7.888362 6.999169 8.828295 7.084314 33 H 5.726785 7.628264 7.211460 11.266672 8.067332 34 H 2.451107 4.200382 3.185385 7.108884 3.792868 35 H 2.118398 4.258544 4.329308 9.800157 5.699467 36 H 3.490733 1.080471 2.213955 6.603443 2.937836 37 H 4.826410 2.740237 2.728118 4.582709 2.161614 38 H 6.864509 5.069587 4.647754 2.671565 3.407097 39 H 6.181802 5.880663 4.631872 2.674020 3.406832 40 H 3.774989 4.030334 2.683309 4.593831 2.150248 41 H 4.889463 7.136069 6.280210 9.778174 6.913802 42 H 7.638218 10.049852 9.628575 13.940967 10.620977 43 H 6.510786 8.766354 8.659652 13.628463 9.868001 44 H 3.388294 5.143688 5.011395 9.887131 6.131573 45 H 2.546025 3.913070 3.528331 8.131803 4.476683 46 H 2.764293 4.797990 4.187314 8.566601 5.081687 47 H 2.690426 4.481709 4.391624 9.421608 5.574943 48 H 3.434131 5.704597 5.400959 10.235577 6.523060 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413407 2.787976 2.410942 1.385692 0.000000 26 C 8.037577 9.080586 9.038038 7.930087 6.717748 27 C 8.707710 9.617739 9.376172 8.155231 7.068216 28 C 10.090580 11.001327 10.736293 9.493972 8.430781 29 C 10.847234 11.857683 11.719394 10.532020 9.387541 30 C 10.325605 11.435600 11.459816 10.366952 9.134079 31 C 8.970751 10.104147 10.188849 9.147730 7.883574 32 H 7.856320 8.302373 8.032893 7.270484 6.765331 33 H 9.090371 10.050033 10.099627 9.188454 8.134062 34 H 5.120932 6.012333 5.856932 4.738859 3.549859 35 H 6.800439 8.070153 8.399507 7.541868 6.166789 36 H 2.929417 4.249299 5.271597 5.283629 4.287639 37 H 1.085257 2.133313 3.389058 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262523 9.057893 8.684984 7.412198 6.426482 42 H 11.924934 12.924529 12.757697 11.549933 10.427138 43 H 11.052781 12.215021 12.322644 11.275990 10.010520 44 H 7.097312 8.255486 8.567670 7.788523 6.551822 45 H 5.418653 6.521365 6.821674 6.100895 4.908279 46 H 6.437714 7.422969 7.300823 6.143209 4.914324 47 H 6.771957 7.925531 8.078723 7.113208 5.803284 48 H 7.827887 8.929388 8.929051 7.816100 6.534940 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395808 2.380416 2.724131 2.395103 1.384801 32 H 5.649023 5.638956 6.474501 7.246078 7.254661 33 H 3.121904 3.604851 4.014671 4.035539 3.598861 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758627 4.036914 4.993996 5.048539 4.095290 36 H 7.295109 8.312033 9.598532 10.022266 9.203335 37 H 8.338184 9.149140 10.518423 11.160956 10.514988 38 H 10.059353 10.641782 12.027372 12.854174 12.386053 39 H 8.155198 8.196001 9.481346 10.612296 10.588836 40 H 5.897037 6.131528 7.471983 8.478087 8.316553 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034613 45 H 3.459108 4.487517 5.711462 6.131350 5.425714 46 H 3.320592 3.653300 4.737918 5.443995 5.226291 47 H 4.006246 4.726045 5.640878 5.962961 5.409416 48 H 2.663619 3.188235 3.928229 4.239074 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506809 0.000000 33 H 3.109049 4.159219 0.000000 34 H 4.433170 4.951923 4.910510 0.000000 35 H 2.824017 7.117041 4.795808 3.492954 0.000000 36 H 7.843562 8.688676 8.556248 5.241775 5.201965 37 H 9.137446 8.315007 9.275351 5.649672 6.813011 38 H 11.038917 9.057708 10.895968 7.036227 8.940044 39 H 9.446184 7.324357 9.455479 5.024286 8.080831 40 H 7.124852 6.403671 7.536423 2.762135 5.623177 41 H 3.368414 5.283105 4.149061 3.165933 4.518270 42 H 3.389596 8.032542 4.802526 6.928985 6.056084 43 H 2.135099 8.047850 4.126003 6.554352 4.566532 44 H 2.794040 5.150831 2.702164 3.633598 2.572183 45 H 4.099030 4.582083 3.798088 2.546473 3.019075 46 H 4.247937 7.379909 6.214303 2.662279 3.061599 47 H 4.429264 8.570765 6.827310 3.900317 2.516911 48 H 3.068390 7.874453 5.718112 3.756722 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309182 0.000000 38 H 4.710881 2.459149 0.000000 39 H 6.298181 4.957105 4.301408 0.000000 40 H 4.758628 4.297478 4.956861 2.475172 0.000000 41 H 8.213065 8.814999 10.103603 7.350950 5.444979 42 H 11.085361 12.244266 13.926206 11.589083 9.497653 43 H 9.711217 11.158533 13.134028 11.550480 9.235076 44 H 6.035317 7.109027 9.065042 8.302801 6.105025 45 H 4.819056 5.519103 7.341665 6.673157 4.592497 46 H 5.809597 6.874470 8.449168 6.369721 4.033431 47 H 5.372407 6.959712 8.856061 7.531657 5.145039 48 H 6.701144 8.108014 9.919668 8.081792 5.695748 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965285 4.514082 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492376 6.400438 6.061857 4.762901 4.395574 47 H 4.894385 6.878344 5.989840 4.918711 4.817703 48 H 3.550514 5.137170 4.551644 4.417716 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0208550707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000039 0.000015 -0.000022 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000160 -0.000001120 -0.000000709 2 9 -0.000000065 -0.000000201 -0.000000205 3 9 0.000000935 0.000001380 0.000000564 4 8 0.000000575 0.000000533 -0.000000470 5 7 -0.000000937 0.000000308 0.000000709 6 7 -0.000000620 0.000000399 0.000000873 7 7 -0.000000710 0.000000593 0.000001294 8 7 -0.000000099 -0.000000250 -0.000000596 9 7 -0.000000339 -0.000000048 -0.000000010 10 6 -0.000000908 0.000000863 0.000000906 11 6 -0.000000655 0.000000397 0.000000708 12 6 -0.000000247 -0.000000204 0.000000024 13 6 -0.000000128 0.000000250 -0.000000001 14 6 0.000000327 -0.000000408 -0.000000518 15 6 0.000000717 -0.000000165 -0.000000467 16 6 0.000000222 -0.000000544 -0.000000355 17 6 -0.000000272 -0.000000935 -0.000000892 18 6 -0.000000038 -0.000000796 -0.000000209 19 6 -0.000000135 -0.000000243 0.000000075 20 6 -0.000000081 -0.000000541 -0.000000458 21 6 -0.000000438 -0.000000887 -0.000000481 22 6 -0.000000342 -0.000000766 -0.000000390 23 6 -0.000000199 -0.000000330 -0.000000065 24 6 0.000000034 -0.000000018 0.000000048 25 6 0.000000050 -0.000000035 -0.000000195 26 6 0.000000394 0.000000216 0.000000159 27 6 0.000000557 0.000000736 0.000000365 28 6 0.000000618 0.000001079 0.000000332 29 6 0.000000747 0.000000728 0.000000305 30 6 0.000000339 0.000000410 0.000000206 31 6 0.000000110 0.000000384 -0.000000083 32 1 -0.000001071 0.000000844 0.000001268 33 1 -0.000000718 0.000000499 0.000000697 34 1 0.000000010 -0.000000052 0.000000590 35 1 0.000000176 -0.000000403 -0.000000430 36 1 -0.000000380 -0.000001323 -0.000000882 37 1 -0.000000627 -0.000001161 -0.000000541 38 1 -0.000000652 -0.000000942 -0.000000380 39 1 0.000000265 0.000000299 0.000000078 40 1 0.000000342 0.000000055 -0.000000138 41 1 0.000000618 0.000000870 0.000000414 42 1 0.000000765 0.000001002 0.000000399 43 1 0.000000309 0.000000264 0.000000040 44 1 -0.000000583 -0.000000200 0.000000124 45 1 -0.000000544 -0.000000270 0.000000197 46 1 0.000000956 0.000000094 -0.000000503 47 1 0.000000932 -0.000000410 -0.000000879 48 1 0.000000947 0.000000045 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001380 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000074 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 97 DE= 3.82D-11 DEPred=-4.79D-11 R=-7.98D-01 Trust test=-7.98D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00227 0.00279 0.00302 0.00364 0.00772 Eigenvalues --- 0.00889 0.00994 0.01375 0.01546 0.01655 Eigenvalues --- 0.01807 0.01890 0.02043 0.02075 0.02079 Eigenvalues --- 0.02139 0.02152 0.02183 0.02186 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02245 Eigenvalues --- 0.02256 0.02265 0.02272 0.02311 0.02411 Eigenvalues --- 0.02448 0.02496 0.02782 0.03150 0.04419 Eigenvalues --- 0.04711 0.04885 0.05184 0.05459 0.05568 Eigenvalues --- 0.05618 0.06081 0.06525 0.06919 0.07353 Eigenvalues --- 0.07881 0.08335 0.08889 0.09629 0.12700 Eigenvalues --- 0.14898 0.15529 0.15769 0.15929 0.15980 Eigenvalues --- 0.15988 0.16002 0.16007 0.16009 0.16013 Eigenvalues --- 0.16043 0.16128 0.16138 0.16854 0.18842 Eigenvalues --- 0.19329 0.19752 0.21397 0.21649 0.21978 Eigenvalues --- 0.22264 0.22958 0.23025 0.23600 0.23757 Eigenvalues --- 0.23909 0.24480 0.24698 0.24927 0.24973 Eigenvalues --- 0.25097 0.25144 0.25395 0.25870 0.26754 Eigenvalues --- 0.28139 0.29370 0.30415 0.30613 0.31978 Eigenvalues --- 0.33338 0.33624 0.34255 0.34468 0.34528 Eigenvalues --- 0.34610 0.34722 0.34806 0.35303 0.35355 Eigenvalues --- 0.35424 0.35478 0.35484 0.35509 0.35549 Eigenvalues --- 0.35770 0.35996 0.36143 0.36276 0.37057 Eigenvalues --- 0.39115 0.39809 0.41089 0.42086 0.42538 Eigenvalues --- 0.43154 0.44481 0.45304 0.45573 0.46772 Eigenvalues --- 0.47003 0.47102 0.47547 0.47843 0.48085 Eigenvalues --- 0.48227 0.48769 0.49818 0.50692 0.51234 Eigenvalues --- 0.53113 0.53904 0.54900 0.56268 0.59483 Eigenvalues --- 0.63759 0.65871 1.26652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-8.03347921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57751 0.42249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 -0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 -0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 -0.00000 0.00000 0.00000 2.49332 R13 2.46298 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.538864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972964 6.685674 2 9 0 -2.018490 10.802728 2.800188 3 9 0 2.366576 9.395216 -0.054845 4 8 0 1.083375 8.432578 4.455566 5 7 0 1.115334 11.190447 5.099053 6 7 0 2.097017 10.918148 5.982101 7 7 0 2.730057 12.575636 4.579133 8 7 0 -0.484683 7.382123 6.489047 9 7 0 3.758515 4.215873 11.982159 10 6 0 3.039215 11.773530 5.629294 11 6 0 1.511153 12.175284 4.271201 12 6 0 -0.112705 10.433346 5.106643 13 6 0 -0.057034 9.194294 4.172751 14 6 0 -1.349040 8.335055 4.371638 15 6 0 -1.352177 7.108868 3.451825 16 6 0 -1.469126 7.889811 5.802130 17 6 0 -2.181896 7.279902 8.045554 18 6 0 -0.861541 7.036549 7.767930 19 6 0 2.977804 4.698295 11.269391 20 6 0 0.125556 6.445500 8.681324 21 6 0 -0.111902 6.374178 10.061046 22 6 0 0.817380 5.800573 10.912229 23 6 0 2.015284 5.290117 10.393830 24 6 0 2.267865 5.364729 9.018329 25 6 0 1.329328 5.937651 8.175090 26 6 0 0.056486 9.651384 2.723855 27 6 0 1.173930 9.306746 1.963452 28 6 0 1.281481 9.742302 0.651786 29 6 0 0.308410 10.522353 0.047123 30 6 0 -0.810994 10.873872 0.793771 31 6 0 -0.916156 10.437338 2.103753 32 1 0 3.982969 11.823852 6.155268 33 1 0 0.886146 12.564623 3.479440 34 1 0 0.931536 8.013623 5.323169 35 1 0 -2.212461 8.963230 4.133948 36 1 0 -2.731948 7.071856 8.951963 37 1 0 -1.024023 6.787093 10.479757 38 1 0 0.627636 5.752001 11.979094 39 1 0 3.196207 4.971174 8.618311 40 1 0 1.519950 5.990358 7.109040 41 1 0 1.954612 8.701580 2.407152 42 1 0 0.428277 10.844593 -0.981049 43 1 0 -1.604695 11.481728 0.373490 44 1 0 -0.937379 11.088956 4.820664 45 1 0 -0.265812 10.108331 6.137468 46 1 0 -0.463412 6.500621 3.634178 47 1 0 -2.239522 6.496785 3.633179 48 1 0 -1.354686 7.415217 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898403 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430689 3.905888 5.599207 2.832126 0.000000 6 N 5.895804 5.203393 6.231910 3.088016 1.348193 7 N 7.617025 5.371830 5.632134 4.460018 2.190068 8 N 2.554162 5.259353 7.416518 2.774402 4.358380 9 N 9.345095 12.691298 13.177730 9.032529 10.149298 10 C 7.181373 5.875941 6.198246 4.045357 2.079053 11 C 6.595169 4.062779 5.212983 3.771582 1.346074 12 C 4.082158 3.014664 5.819408 2.420244 1.442685 13 C 4.030379 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714195 3.809621 5.599397 2.948155 5.045915 16 C 1.736539 4.218833 7.161216 2.936510 4.250641 17 C 1.714008 6.320671 9.527834 4.987852 5.903046 18 C 2.541483 6.340434 8.785207 4.086974 5.318441 19 C 8.186118 11.573870 12.274893 7.997621 9.148219 20 C 3.980877 7.626935 9.489133 4.766857 6.027176 21 C 4.697982 8.715916 10.844389 6.089918 7.023100 22 C 6.071661 9.943285 11.644663 6.977585 7.933003 23 C 6.761598 10.213894 11.231654 6.782809 7.978626 24 C 6.292322 9.306447 9.928598 5.624369 7.115339 25 C 4.977392 7.985390 8.986795 4.485535 6.090950 26 C 5.255759 2.374225 3.622611 2.353468 3.021827 27 C 6.417353 3.623484 2.346008 2.642537 3.658381 28 C 7.585749 4.077983 1.340607 4.027823 4.680054 29 C 7.827123 3.615584 2.348804 4.939848 5.159406 30 C 6.910546 2.342822 3.606040 4.791376 4.727199 31 C 5.590322 1.354131 4.064713 3.680789 3.696747 32 H 7.958652 6.951027 6.861232 4.774660 3.120917 33 H 6.794834 3.464473 4.972724 4.250355 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190019 35 H 2.837852 2.280415 6.220946 3.353738 4.118997 36 H 2.449670 7.229991 10.607334 6.051928 6.827099 37 H 4.422244 8.722962 11.369974 6.590874 7.274500 38 H 6.770292 10.805747 12.693015 7.999792 8.783480 39 H 7.118046 9.749392 9.771595 5.811525 7.442753 40 H 4.918926 7.365167 7.976910 3.632625 5.589695 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861001 4.504017 2.591438 5.983623 6.128564 43 H 7.348249 2.553650 4.506439 5.760762 5.460251 44 H 4.157626 2.309340 6.128251 3.357542 2.073989 45 H 3.482605 3.832950 6.766294 2.730796 2.038834 46 H 4.209661 4.649940 5.476897 2.607621 5.160694 47 H 3.466768 4.391341 6.574082 3.932589 5.952672 48 H 4.608271 3.474727 4.879404 3.345548 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407454 6.399602 0.000000 9 N 9.147774 11.213749 7.629165 0.000000 10 C 1.320563 1.357126 5.695743 9.899216 0.000000 11 C 2.202454 1.319406 5.645936 11.307596 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299296 4.400738 2.971882 10.016484 4.284942 14 C 4.597964 5.887667 2.477622 10.048622 5.715032 15 C 5.727989 6.915274 3.170478 10.356409 6.766444 16 C 4.681944 6.409822 1.303353 8.889253 5.953006 17 C 5.983626 8.011752 2.305145 7.757165 7.300069 18 C 5.197025 7.331405 1.377311 6.860092 6.498358 19 C 8.210834 10.337961 6.484091 1.162016 9.048393 20 C 5.583641 7.822402 2.460840 5.391210 6.796484 21 C 6.493442 8.751354 3.730160 4.830020 7.663091 22 C 7.220333 9.469314 4.874546 3.508034 8.277811 23 C 7.151557 9.348818 5.086615 2.591456 8.110727 24 C 6.331535 8.480405 4.247784 3.510868 7.290629 25 C 5.495808 7.678268 2.867033 4.833140 6.592593 26 C 4.047793 4.375076 4.429344 11.356320 4.673516 27 C 4.426990 4.466426 5.190008 11.531329 4.796114 28 C 5.519055 5.054721 6.539373 12.847352 5.656067 29 C 6.211259 5.533485 7.210300 13.932695 6.339036 30 C 5.947878 5.455640 6.688420 13.798166 6.246261 31 C 4.934772 4.898438 5.362025 12.575456 5.464412 32 H 2.099310 2.149225 6.308747 9.585635 1.081598 33 H 3.231160 2.146963 6.147781 12.257584 3.143788 34 H 3.198250 4.959862 1.940037 8.170488 4.321217 35 H 5.080253 6.138090 3.321386 10.944605 6.141167 36 H 6.850762 8.902063 3.348495 7.711345 8.151821 37 H 6.858237 9.078420 4.070714 5.633921 8.056143 38 H 8.050596 10.283074 5.833967 3.487421 9.077141 39 H 6.597297 8.623230 4.888291 3.493156 7.431751 40 H 5.087840 7.157561 2.517927 5.648651 6.159781 41 H 4.208766 4.508562 4.934875 10.726434 4.582079 42 H 7.160696 6.261815 8.283992 14.935701 7.167744 43 H 6.743650 6.137926 7.447230 14.707749 7.019581 44 H 3.253563 3.964674 4.090116 10.980788 4.115315 45 H 2.502580 4.182253 2.757485 9.223702 3.735550 46 H 5.619883 6.927986 2.987939 9.629825 6.637202 47 H 6.623553 7.908475 3.466881 10.530170 7.726161 48 H 6.082403 6.931893 4.177892 11.320038 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200633 4.781523 4.814410 3.912116 4.671192 18 C 6.653074 4.379662 4.269475 3.668593 4.344505 19 C 10.345583 8.967804 8.932332 8.917768 9.256022 20 C 7.362030 5.360786 5.283601 4.931353 5.474615 21 C 8.355204 6.404916 6.529019 6.143688 6.764603 22 C 9.231549 7.485483 7.596217 7.341410 7.878848 23 C 9.227473 7.676945 7.631444 7.540366 7.927111 24 C 8.336156 6.830760 6.599269 6.595193 6.865326 25 C 7.360807 5.630818 5.342888 5.233302 5.556209 26 C 3.298546 2.513518 1.523521 2.534446 2.996441 27 C 3.697016 3.578311 2.531584 3.620625 3.664306 28 C 4.367186 4.718797 3.806458 4.768363 4.659544 29 C 4.692719 5.077796 4.349494 5.121801 5.099160 30 C 4.379333 4.391188 3.847979 4.419979 4.640408 31 C 3.689189 3.108520 2.562030 3.122545 3.617475 32 H 3.127792 4.450581 5.212156 6.616900 7.616001 33 H 1.081251 2.861439 3.567826 4.866346 5.897128 34 H 4.331513 2.644311 1.922165 2.491939 3.088019 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121478 5.739906 5.873736 4.948482 5.670684 37 H 8.602667 6.557134 6.819678 6.309591 7.042943 38 H 10.072278 8.348274 8.559039 8.273621 8.858616 39 H 8.581140 7.288075 6.941277 7.071718 7.207643 40 H 6.804904 5.139582 4.623190 4.606743 4.782824 41 H 3.967109 3.815766 2.721548 3.861044 3.816140 42 H 5.525350 6.125503 5.433292 6.173159 6.064324 43 H 5.038023 5.072266 4.697019 5.094321 5.353673 44 H 2.734470 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042061 4.213962 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027774 2.501814 3.716849 1.401822 22 C 5.975461 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941108 3.761870 2.452637 2.423041 25 C 4.156106 3.761264 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300164 6.765641 27 C 4.871232 7.236134 6.556593 10.540032 7.376695 28 C 6.125651 8.527966 7.909055 11.876575 8.756628 29 C 6.573433 8.982762 8.551637 12.922253 9.550058 30 C 5.866977 8.208797 7.960308 12.737007 9.094014 31 C 4.524783 6.846642 6.606910 11.493844 7.764301 32 H 6.732513 7.888360 6.999160 8.828260 7.084297 33 H 5.726785 7.628274 7.211461 11.266653 8.067327 34 H 2.451105 4.200380 3.185383 7.108880 3.792865 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490733 1.080471 2.213956 6.603448 2.937838 37 H 4.826416 2.740232 2.728119 4.582708 2.161615 38 H 6.864512 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880668 4.631872 2.674020 3.406832 40 H 3.774985 4.030341 2.683310 4.593831 2.150248 41 H 4.889461 7.136066 6.280206 9.778164 6.913796 42 H 7.638219 10.049855 9.628576 13.940959 10.620975 43 H 6.510790 8.766361 8.659656 13.628460 9.868002 44 H 3.388298 5.143699 5.011401 9.887127 6.131575 45 H 2.546026 3.913078 3.528335 8.131799 4.476684 46 H 2.764295 4.797990 4.187318 8.566611 5.081693 47 H 2.690424 4.481702 4.391622 9.421613 5.574943 48 H 3.434131 5.704594 5.400960 10.235585 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037587 9.080593 9.038034 7.930071 6.717731 27 C 8.707718 9.617743 9.376165 8.155212 7.068197 28 C 10.090587 11.001331 10.736286 9.493953 8.430763 29 C 10.847243 11.857689 11.719388 10.532003 9.387525 30 C 10.325616 11.435609 11.459812 10.366937 9.134064 31 C 8.970764 10.104156 10.188847 9.147716 7.883560 32 H 7.856337 8.302380 8.032863 7.270418 6.765269 33 H 9.090393 10.050047 10.099613 9.188412 8.134021 34 H 5.120940 6.012338 5.856928 4.738842 3.549839 35 H 6.800443 8.070156 8.399507 7.541864 6.166785 36 H 2.929413 4.249298 5.271602 5.283637 4.287647 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262528 9.057895 8.684975 7.412177 6.426461 42 H 11.924943 12.924534 12.757691 11.549916 10.427122 43 H 11.052793 12.215031 12.322642 11.275976 10.010507 44 H 7.097334 8.255503 8.567668 7.788502 6.551800 45 H 5.418676 6.521382 6.821671 6.100872 4.908253 46 H 6.437715 7.422972 7.300832 6.143225 4.914340 47 H 6.771947 7.925524 8.078727 7.113222 5.803299 48 H 7.827887 8.929390 8.929058 7.816110 6.534950 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649025 5.638957 6.474504 7.246083 7.254667 33 H 3.121892 3.604830 4.014650 4.035524 3.598853 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295112 8.312033 9.598532 10.022269 9.203340 37 H 8.338206 9.149158 10.518442 11.160977 10.515011 38 H 10.059367 10.641792 12.027382 12.854186 12.386068 39 H 8.155172 8.195971 9.481316 10.612268 10.588811 40 H 5.897007 6.131496 7.471953 8.478059 8.316528 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320586 3.653293 4.737912 5.443988 5.226285 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188240 3.928234 4.239076 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506813 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951916 4.910498 0.000000 35 H 2.824020 7.117039 4.795808 3.492952 0.000000 36 H 7.843567 8.688675 8.556260 5.241773 5.201964 37 H 9.137470 8.315054 9.275399 5.649690 6.813021 38 H 11.038933 9.057737 10.895998 7.036237 8.940048 39 H 9.446160 7.324259 9.455413 5.024260 8.080824 40 H 7.124826 6.403577 7.536356 2.762096 5.623170 41 H 3.368415 5.283104 4.149039 3.165931 4.518272 42 H 3.389596 8.032546 4.802511 6.928984 6.056089 43 H 2.135099 8.047856 4.126000 6.554353 4.566536 44 H 2.794040 5.150832 2.702169 3.633597 2.572183 45 H 4.099030 4.582082 3.798091 2.546473 3.019071 46 H 4.247932 7.379905 6.214288 2.662282 3.061599 47 H 4.429266 8.570762 6.827305 3.900317 2.516914 48 H 3.068388 7.874456 5.718103 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309167 0.000000 38 H 4.710875 2.459148 0.000000 39 H 6.298190 4.957104 4.301407 0.000000 40 H 4.758639 4.297478 4.956860 2.475171 0.000000 41 H 8.213062 8.815014 10.103611 7.350917 5.444943 42 H 11.085364 12.244286 13.926218 11.589055 9.497626 43 H 9.711224 11.158558 13.134045 11.550457 9.235052 44 H 6.035329 7.109069 9.065070 8.302766 6.104985 45 H 4.819064 5.519146 7.341693 6.673120 4.592450 46 H 5.809596 6.874468 8.449168 6.369741 4.033455 47 H 5.372398 6.959695 8.856049 7.531678 5.145067 48 H 6.701139 8.108012 9.919668 8.081806 5.695764 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514082 0.000000 45 H 4.563386 7.190071 6.074724 1.773866 0.000000 46 H 3.492370 6.400431 6.061851 4.762900 4.395575 47 H 4.894386 6.878348 5.989844 4.918712 4.817702 48 H 3.550521 5.137172 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213231301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000014 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3622 144. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2440 2194. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000057 -0.000001042 -0.000000827 2 9 -0.000000007 -0.000000220 -0.000000158 3 9 0.000000922 0.000001388 0.000000584 4 8 0.000000196 0.000000367 0.000000179 5 7 -0.000000542 0.000000371 0.000000491 6 7 -0.000000742 0.000000283 0.000000816 7 7 -0.000001073 0.000000746 0.000001048 8 7 0.000000157 -0.000000434 -0.000000213 9 7 -0.000000208 -0.000000135 0.000000120 10 6 -0.000000877 0.000000690 0.000001115 11 6 -0.000000644 0.000000574 0.000000745 12 6 -0.000000503 -0.000000025 0.000000226 13 6 0.000000177 -0.000000020 0.000000031 14 6 0.000000279 -0.000000270 -0.000000365 15 6 0.000000798 -0.000000133 -0.000000603 16 6 -0.000000086 -0.000000458 -0.000000560 17 6 -0.000000122 -0.000001093 -0.000000741 18 6 -0.000000103 -0.000000678 -0.000000416 19 6 -0.000000273 -0.000000157 -0.000000060 20 6 -0.000000146 -0.000000530 -0.000000451 21 6 -0.000000398 -0.000000815 -0.000000426 22 6 -0.000000497 -0.000000673 -0.000000294 23 6 -0.000000164 -0.000000326 -0.000000196 24 6 0.000000064 -0.000000037 -0.000000095 25 6 0.000000078 -0.000000159 -0.000000126 26 6 0.000000268 0.000000366 0.000000109 27 6 0.000000559 0.000000755 0.000000278 28 6 0.000000758 0.000000956 0.000000375 29 6 0.000000602 0.000000835 0.000000308 30 6 0.000000372 0.000000419 0.000000105 31 6 0.000000169 0.000000184 0.000000048 32 1 -0.000000999 0.000000852 0.000001303 33 1 -0.000000596 0.000000409 0.000000805 34 1 0.000000165 0.000000206 0.000000000 35 1 0.000000176 -0.000000463 -0.000000478 36 1 -0.000000384 -0.000001338 -0.000000882 37 1 -0.000000613 -0.000001127 -0.000000546 38 1 -0.000000663 -0.000000915 -0.000000353 39 1 0.000000249 0.000000266 0.000000063 40 1 0.000000324 0.000000045 -0.000000134 41 1 0.000000597 0.000000896 0.000000374 42 1 0.000000761 0.000001013 0.000000372 43 1 0.000000313 0.000000264 0.000000037 44 1 -0.000000528 -0.000000244 0.000000134 45 1 -0.000000554 -0.000000283 0.000000116 46 1 0.000000929 0.000000065 -0.000000471 47 1 0.000000925 -0.000000399 -0.000000856 48 1 0.000000942 0.000000022 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 RMS 0.000000559 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 0.000000026 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 98 DE= -2.00D-11 DEPred=-2.54D-11 R= 7.88D-01 Trust test= 7.88D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00271 0.00313 0.00369 0.00773 Eigenvalues --- 0.00896 0.00989 0.01412 0.01534 0.01658 Eigenvalues --- 0.01807 0.01889 0.02043 0.02078 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02196 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02255 0.02265 0.02272 0.02312 0.02406 Eigenvalues --- 0.02469 0.02504 0.02779 0.03163 0.04510 Eigenvalues --- 0.04735 0.04909 0.05167 0.05440 0.05567 Eigenvalues --- 0.05622 0.06046 0.06507 0.06897 0.07207 Eigenvalues --- 0.07819 0.08330 0.08893 0.09633 0.12696 Eigenvalues --- 0.14895 0.15485 0.15835 0.15931 0.15978 Eigenvalues --- 0.15988 0.16002 0.16007 0.16008 0.16013 Eigenvalues --- 0.16040 0.16131 0.16143 0.16869 0.18764 Eigenvalues --- 0.19350 0.19722 0.21401 0.21926 0.22036 Eigenvalues --- 0.22281 0.22946 0.23022 0.23631 0.23762 Eigenvalues --- 0.23927 0.24640 0.24684 0.24909 0.24974 Eigenvalues --- 0.25082 0.25183 0.25377 0.25873 0.26808 Eigenvalues --- 0.28206 0.29374 0.30393 0.30614 0.31954 Eigenvalues --- 0.33280 0.33706 0.34354 0.34456 0.34532 Eigenvalues --- 0.34641 0.34728 0.34807 0.35262 0.35350 Eigenvalues --- 0.35424 0.35476 0.35483 0.35508 0.35544 Eigenvalues --- 0.35781 0.35997 0.36134 0.36195 0.37077 Eigenvalues --- 0.39107 0.39796 0.41191 0.42204 0.42534 Eigenvalues --- 0.43310 0.44551 0.45562 0.45855 0.46758 Eigenvalues --- 0.47018 0.47153 0.47485 0.47921 0.47928 Eigenvalues --- 0.48217 0.48690 0.49938 0.50643 0.51513 Eigenvalues --- 0.53044 0.53957 0.54915 0.56213 0.59494 Eigenvalues --- 0.63634 0.65863 1.26664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.80364182D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30630611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.073976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972968 6.685674 2 9 0 -2.018490 10.802725 2.800187 3 9 0 2.366579 9.395220 -0.054844 4 8 0 1.083378 8.432580 4.455567 5 7 0 1.115330 11.190452 5.099051 6 7 0 2.097017 10.918155 5.982096 7 7 0 2.730045 12.575651 4.579132 8 7 0 -0.484681 7.382120 6.489047 9 7 0 3.758509 4.215859 11.982159 10 6 0 3.039209 11.773544 5.629290 11 6 0 1.511142 12.175293 4.271202 12 6 0 -0.112706 10.433346 5.106644 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349037 8.335053 4.371638 15 6 0 -1.352170 7.108865 3.451825 16 6 0 -1.469124 7.889810 5.802130 17 6 0 -2.181893 7.279906 8.045555 18 6 0 -0.861540 7.036549 7.767931 19 6 0 2.977798 4.698284 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111894 6.374193 10.061048 22 6 0 0.817386 5.800586 10.912231 23 6 0 2.015281 5.290110 10.393830 24 6 0 2.267854 5.364705 9.018327 25 6 0 1.329319 5.937630 8.175088 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173933 9.306748 1.963453 28 6 0 1.281483 9.742304 0.651787 29 6 0 0.308412 10.522353 0.047123 30 6 0 -0.810994 10.873871 0.793771 31 6 0 -0.916155 10.437337 2.103753 32 1 0 3.982965 11.823869 6.155261 33 1 0 0.886131 12.564631 3.479444 34 1 0 0.931540 8.013624 5.323169 35 1 0 -2.212458 8.963226 4.133945 36 1 0 -2.731945 7.071862 8.951964 37 1 0 -1.024007 6.787124 10.479760 38 1 0 0.627649 5.752026 11.979098 39 1 0 3.196189 4.971135 8.618307 40 1 0 1.519936 5.990324 7.109036 41 1 0 1.954616 8.701583 2.407153 42 1 0 0.428278 10.844593 -0.981049 43 1 0 -1.604695 11.481725 0.373490 44 1 0 -0.937382 11.088953 4.820665 45 1 0 -0.265810 10.108330 6.137469 46 1 0 -0.463405 6.500619 3.634181 47 1 0 -2.239514 6.496781 3.633178 48 1 0 -1.354677 7.415213 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430685 3.905885 5.599207 2.832128 0.000000 6 N 5.895804 5.203390 6.231905 3.088016 1.348193 7 N 7.617020 5.371824 5.632138 4.460025 2.190068 8 N 2.554162 5.259353 7.416519 2.774404 4.358384 9 N 9.345094 12.691301 13.177734 9.032533 10.149310 10 C 7.181371 5.875937 6.198244 4.045360 2.079052 11 C 6.595163 4.062774 5.212989 3.771588 1.346074 12 C 4.082153 3.014663 5.819408 2.420245 1.442685 13 C 4.030377 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714199 3.809622 5.599397 2.948154 5.045915 16 C 1.736538 4.218831 7.161216 2.936511 4.250642 17 C 1.714008 6.320668 9.527834 4.987852 5.903045 18 C 2.541483 6.340433 8.785208 4.086974 5.318443 19 C 8.186117 11.573872 12.274897 7.997624 9.148230 20 C 3.980877 7.626934 9.489135 4.766859 6.027181 21 C 4.697982 8.715911 10.844386 6.089914 7.023093 22 C 6.071661 9.943281 11.644661 6.977583 7.933000 23 C 6.761598 10.213895 11.231658 6.782812 7.978636 24 C 6.292321 9.306453 9.928606 5.624377 7.115361 25 C 4.977391 7.985395 8.986803 4.485544 6.090971 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417352 3.623484 2.346008 2.642537 3.658381 28 C 7.585747 4.077983 1.340607 4.027824 4.680053 29 C 7.827121 3.615584 2.348804 4.939848 5.159404 30 C 6.910543 2.342822 3.606040 4.791376 4.727196 31 C 5.590318 1.354131 4.064713 3.680789 3.696745 32 H 7.958652 6.951023 6.861228 4.774663 3.120917 33 H 6.794825 3.464467 4.972734 4.250362 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190022 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051928 6.827097 37 H 4.422244 8.722951 11.369966 6.590865 7.274482 38 H 6.770292 10.805740 12.693010 7.999786 8.783470 39 H 7.118044 9.749402 9.771609 5.811539 7.442784 40 H 4.918924 7.365177 7.976923 3.632643 5.589729 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.860999 4.504017 2.591438 5.983624 6.128562 43 H 7.348245 2.553650 4.506439 5.760762 5.460248 44 H 4.157617 2.309340 6.128253 3.357542 2.073989 45 H 3.482601 3.832951 6.766294 2.730795 2.038835 46 H 4.209663 4.649941 5.476899 2.607620 5.160696 47 H 3.466774 4.391341 6.574081 3.932588 5.952672 48 H 4.608275 3.474729 4.879403 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407461 6.399609 0.000000 9 N 9.147791 11.213771 7.629164 0.000000 10 C 1.320563 1.357126 5.695751 9.899239 0.000000 11 C 2.202454 1.319406 5.645941 11.307613 2.083457 12 C 2.425765 3.598468 3.370368 10.045703 3.464658 13 C 3.299295 4.400740 2.971882 10.016487 4.284943 14 C 4.597965 5.887668 2.477622 10.048622 5.715034 15 C 5.727989 6.915277 3.170476 10.356404 6.766446 16 C 4.681947 6.409824 1.303353 8.889252 5.953010 17 C 5.983627 8.011750 2.305145 7.757164 7.300070 18 C 5.197031 7.331410 1.377311 6.860091 6.498364 19 C 8.210850 10.337981 6.484091 1.162016 9.048414 20 C 5.583650 7.822411 2.460840 5.391210 6.796495 21 C 6.493438 8.751349 3.730158 4.830020 7.663088 22 C 7.220333 9.469315 4.874545 3.508034 8.277813 23 C 7.151571 9.348835 5.086615 2.591456 8.110745 24 C 6.331563 8.480437 4.247785 3.510868 7.290664 25 C 5.495835 7.678298 2.867035 4.833140 6.592625 26 C 4.047790 4.375077 4.429344 11.356323 4.673515 27 C 4.426987 4.466429 5.190009 11.531333 4.796113 28 C 5.519050 5.054723 6.539373 12.847356 5.656065 29 C 6.211254 5.533484 7.210301 13.932699 6.339031 30 C 5.947874 5.455636 6.688420 13.798169 6.246256 31 C 4.934768 4.898434 5.362025 12.575459 5.464409 32 H 2.099310 2.149225 6.308756 9.585663 1.081598 33 H 3.231160 2.146963 6.147785 12.257598 3.143788 34 H 3.198253 4.959869 1.940039 8.170490 4.321224 35 H 5.080254 6.138089 3.321387 10.944605 6.141168 36 H 6.850764 8.902061 3.348495 7.711343 8.151822 37 H 6.858221 9.078401 4.070711 5.633921 8.056126 38 H 8.050588 10.283065 5.833965 3.487421 9.077134 39 H 6.597336 8.623276 4.888293 3.493156 7.431799 40 H 5.087881 7.157605 2.517930 5.648651 6.159827 41 H 4.208763 4.508568 4.934877 10.726439 4.582079 42 H 7.160690 6.261813 8.283993 14.935705 7.167739 43 H 6.743645 6.137921 7.447230 14.707752 7.019576 44 H 3.253563 3.964673 4.090116 10.980793 4.115315 45 H 2.502581 4.182252 2.757486 9.223706 3.735550 46 H 5.619884 6.927992 2.987935 9.629819 6.637206 47 H 6.623554 7.908477 3.466879 10.530165 7.726164 48 H 6.082401 6.931894 4.177890 11.320033 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200630 4.781519 4.814409 3.912116 4.671193 18 C 6.653076 4.379661 4.269475 3.668592 4.344504 19 C 10.345598 8.967809 8.932334 8.917768 9.256017 20 C 7.362036 5.360787 5.283602 4.931353 5.474613 21 C 8.355198 6.404908 6.529014 6.143686 6.764603 22 C 9.231547 7.485478 7.596213 7.341408 7.878847 23 C 9.227485 7.676949 7.631445 7.540366 7.927107 24 C 8.336182 6.830773 6.599277 6.595194 6.865319 25 C 7.360831 5.630831 5.342896 5.233303 5.556203 26 C 3.298548 2.513518 1.523521 2.534446 2.996442 27 C 3.697021 3.578311 2.531584 3.620625 3.664307 28 C 4.367189 4.718798 3.806458 4.768363 4.659544 29 C 4.692719 5.077796 4.349494 5.121801 5.099160 30 C 4.379331 4.391188 3.847979 4.419979 4.640409 31 C 3.689186 3.108520 2.562030 3.122544 3.617476 32 H 3.127793 4.450581 5.212157 6.616902 7.616003 33 H 1.081251 2.861439 3.567829 4.866346 5.897130 34 H 4.331520 2.644312 1.922165 2.491939 3.088017 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121474 5.739902 5.873735 4.948482 5.670686 37 H 8.602647 6.557117 6.819668 6.309587 7.042945 38 H 10.072268 8.348264 8.559033 8.273619 8.858616 39 H 8.581177 7.288094 6.941289 7.071720 7.207635 40 H 6.804941 5.139605 4.623204 4.606746 4.782815 41 H 3.967116 3.815766 2.721548 3.861044 3.816140 42 H 5.525350 6.125503 5.433292 6.173159 6.064325 43 H 5.038019 5.072266 4.697019 5.094320 5.353674 44 H 2.734468 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042066 4.213962 2.776884 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573433 8.982761 8.551636 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737010 9.094014 31 C 4.524782 6.846640 6.606909 11.493846 7.764301 32 H 6.732517 7.888364 6.999168 8.828286 7.084311 33 H 5.726784 7.628268 7.211461 11.266666 8.067331 34 H 2.451106 4.200380 3.185384 7.108882 3.792866 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826414 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647753 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674020 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280207 9.778168 6.913798 42 H 7.638219 10.049854 9.628575 13.940962 10.620976 43 H 6.510789 8.766358 8.659655 13.628462 9.868002 44 H 3.388295 5.143692 5.011398 9.887131 6.131574 45 H 2.546025 3.913074 3.528334 8.131803 4.476684 46 H 2.764295 4.797991 4.187317 8.566605 5.081690 47 H 2.690424 4.481705 4.391622 9.421608 5.574941 48 H 3.434131 5.704595 5.400960 10.235580 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038036 7.930078 6.717739 27 C 8.707714 9.617740 9.376167 8.155220 7.068205 28 C 10.090583 11.001329 10.736289 9.493961 8.430771 29 C 10.847239 11.857686 11.719391 10.532011 9.387532 30 C 10.325612 11.435605 11.459814 10.366944 9.134071 31 C 8.970759 10.104153 10.188849 9.147723 7.883567 32 H 7.856335 8.302384 8.032886 7.270457 6.765305 33 H 9.090385 10.050043 10.099623 9.188434 8.134042 34 H 5.120936 6.012336 5.856930 4.738850 3.549848 35 H 6.800442 8.070155 8.399507 7.541866 6.166786 36 H 2.929415 4.249299 5.271600 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143869 1.084241 41 H 8.262525 9.057893 8.684978 7.412186 6.426470 42 H 11.924939 12.924532 12.757693 11.549923 10.427128 43 H 11.052788 12.215027 12.322644 11.275983 10.010513 44 H 7.097324 8.255496 8.567670 7.788513 6.551811 45 H 5.418666 6.521375 6.821674 6.100884 4.908266 46 H 6.437714 7.422970 7.300827 6.143216 4.914332 47 H 6.771950 7.925525 8.078722 7.113213 5.803290 48 H 7.827887 8.929388 8.929054 7.816104 6.534945 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649023 5.638955 6.474500 7.246077 7.254661 33 H 3.121896 3.604839 4.014658 4.035528 3.598853 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203338 37 H 8.338196 9.149150 10.518433 11.160967 10.515001 38 H 10.059361 10.641787 12.027377 12.854181 12.386061 39 H 8.155184 8.195984 9.481329 10.612280 10.588823 40 H 5.897021 6.131510 7.471966 8.478071 8.316539 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320588 3.653296 4.737914 5.443990 5.226287 47 H 4.006247 4.726047 5.640881 5.962964 5.409419 48 H 2.663621 3.188239 3.928233 4.239076 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506809 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951922 4.910504 0.000000 35 H 2.824019 7.117040 4.795805 3.492953 0.000000 36 H 7.843565 8.688678 8.556254 5.241774 5.201964 37 H 9.137460 8.315038 9.275379 5.649681 6.813017 38 H 11.038927 9.057731 10.895987 7.036232 8.940047 39 H 9.446171 7.324314 9.455447 5.024272 8.080826 40 H 7.124838 6.403627 7.536389 2.762114 5.623173 41 H 3.368415 5.283104 4.149049 3.165931 4.518271 42 H 3.389596 8.032540 4.802516 6.928984 6.056087 43 H 2.135099 8.047850 4.125998 6.554353 4.566535 44 H 2.794041 5.150831 2.702166 3.633597 2.572181 45 H 4.099031 4.582082 3.798089 2.546473 3.019073 46 H 4.247934 7.379908 6.214293 2.662280 3.061599 47 H 4.429266 8.570765 6.827306 3.900316 2.516913 48 H 3.068389 7.874456 5.718106 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309174 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298186 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815006 10.103606 7.350931 5.444959 42 H 11.085362 12.244277 13.926212 11.589067 9.497637 43 H 9.711221 11.158547 13.134038 11.550467 9.235063 44 H 6.035322 7.109050 9.065058 8.302783 6.105004 45 H 4.819061 5.519127 7.341682 6.673138 4.592472 46 H 5.809597 6.874469 8.449168 6.369730 4.033443 47 H 5.372401 6.959702 8.856053 7.531665 5.145052 48 H 6.701141 8.108013 9.919668 8.081798 5.695756 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965285 4.514083 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492372 6.400434 6.061854 4.762900 4.395574 47 H 4.894386 6.878348 5.989844 4.918711 4.817703 48 H 3.550519 5.137172 4.551642 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210671758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000005 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3519 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2561. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3288 3006. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000118 -0.000001059 -0.000000767 2 9 -0.000000019 -0.000000214 -0.000000164 3 9 0.000000948 0.000001377 0.000000566 4 8 0.000000279 0.000000385 0.000000109 5 7 -0.000000687 0.000000271 0.000000590 6 7 -0.000000734 0.000000409 0.000000784 7 7 -0.000000840 0.000000761 0.000001109 8 7 0.000000066 -0.000000366 -0.000000371 9 7 -0.000000281 -0.000000075 0.000000043 10 6 -0.000000919 0.000000687 0.000001063 11 6 -0.000000655 0.000000473 0.000000815 12 6 -0.000000428 -0.000000100 0.000000171 13 6 0.000000068 0.000000109 0.000000004 14 6 0.000000283 -0.000000292 -0.000000394 15 6 0.000000798 -0.000000134 -0.000000565 16 6 0.000000107 -0.000000544 -0.000000462 17 6 -0.000000215 -0.000001068 -0.000000747 18 6 -0.000000079 -0.000000669 -0.000000463 19 6 -0.000000075 -0.000000295 0.000000129 20 6 -0.000000141 -0.000000541 -0.000000403 21 6 -0.000000421 -0.000000838 -0.000000458 22 6 -0.000000555 -0.000000670 -0.000000279 23 6 -0.000000236 -0.000000286 -0.000000181 24 6 0.000000101 -0.000000023 -0.000000158 25 6 0.000000043 -0.000000096 -0.000000191 26 6 0.000000282 0.000000327 0.000000121 27 6 0.000000540 0.000000756 0.000000306 28 6 0.000000695 0.000001000 0.000000372 29 6 0.000000634 0.000000809 0.000000307 30 6 0.000000376 0.000000410 0.000000128 31 6 0.000000190 0.000000207 0.000000023 32 1 -0.000001020 0.000000853 0.000001276 33 1 -0.000000655 0.000000456 0.000000732 34 1 0.000000141 0.000000156 0.000000091 35 1 0.000000173 -0.000000455 -0.000000473 36 1 -0.000000382 -0.000001329 -0.000000882 37 1 -0.000000614 -0.000001156 -0.000000547 38 1 -0.000000657 -0.000000944 -0.000000343 39 1 0.000000297 0.000000277 0.000000071 40 1 0.000000336 0.000000065 -0.000000121 41 1 0.000000606 0.000000887 0.000000378 42 1 0.000000761 0.000001013 0.000000377 43 1 0.000000311 0.000000269 0.000000036 44 1 -0.000000550 -0.000000226 0.000000138 45 1 -0.000000539 -0.000000272 0.000000105 46 1 0.000000920 0.000000073 -0.000000481 47 1 0.000000923 -0.000000404 -0.000000861 48 1 0.000000940 0.000000025 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001377 RMS 0.000000559 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 0.000000031 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 99 DE= -2.59D-11 DEPred=-2.07D-12 R= 1.25D+01 Trust test= 1.25D+01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00231 0.00280 0.00304 0.00362 0.00772 Eigenvalues --- 0.00894 0.00996 0.01383 0.01543 0.01657 Eigenvalues --- 0.01807 0.01890 0.02043 0.02076 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02186 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02312 0.02408 Eigenvalues --- 0.02455 0.02498 0.02783 0.03153 0.04432 Eigenvalues --- 0.04709 0.04873 0.05189 0.05448 0.05571 Eigenvalues --- 0.05620 0.06077 0.06518 0.06915 0.07322 Eigenvalues --- 0.07865 0.08332 0.08890 0.09629 0.12698 Eigenvalues --- 0.14916 0.15511 0.15793 0.15930 0.15981 Eigenvalues --- 0.15987 0.16002 0.16007 0.16009 0.16013 Eigenvalues --- 0.16035 0.16130 0.16138 0.16855 0.18868 Eigenvalues --- 0.19330 0.19786 0.21403 0.21754 0.21983 Eigenvalues --- 0.22291 0.22994 0.23015 0.23599 0.23773 Eigenvalues --- 0.23914 0.24557 0.24708 0.24920 0.24969 Eigenvalues --- 0.25094 0.25166 0.25394 0.25875 0.26772 Eigenvalues --- 0.28148 0.29376 0.30411 0.30609 0.31973 Eigenvalues --- 0.33322 0.33623 0.34341 0.34470 0.34531 Eigenvalues --- 0.34619 0.34725 0.34807 0.35300 0.35352 Eigenvalues --- 0.35424 0.35474 0.35485 0.35508 0.35547 Eigenvalues --- 0.35786 0.35998 0.36110 0.36253 0.37085 Eigenvalues --- 0.39034 0.39815 0.41254 0.42265 0.42519 Eigenvalues --- 0.43184 0.44500 0.45336 0.45571 0.46735 Eigenvalues --- 0.47018 0.47145 0.47551 0.47920 0.48033 Eigenvalues --- 0.48221 0.48773 0.49833 0.50992 0.51186 Eigenvalues --- 0.53078 0.53927 0.54911 0.56266 0.59486 Eigenvalues --- 0.63667 0.65765 1.26637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.33230439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30567637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 -0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00001 -0.00001 3.11787 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10432 0.00000 0.00000 0.00000 0.00000 -3.10432 D13 0.04525 0.00000 0.00000 0.00000 0.00000 0.04525 D14 -1.58356 -0.00000 0.00000 -0.00001 -0.00001 -1.58357 D15 2.55362 -0.00000 0.00000 -0.00002 -0.00002 2.55360 D16 0.51161 -0.00000 0.00000 -0.00002 -0.00002 0.51160 D17 1.51155 -0.00000 0.00000 -0.00002 -0.00002 1.51154 D18 -0.63446 -0.00000 0.00000 -0.00002 -0.00002 -0.63448 D19 -2.67647 -0.00000 0.00000 -0.00002 -0.00002 -2.67648 D20 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D22 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.13741 0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 0.00001 0.00001 -3.12467 D28 0.01294 0.00000 0.00000 -0.00000 -0.00000 0.01294 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0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 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 0.000029 0.000004 NO Predicted change in Energy=-1.278006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972959 6.685673 2 9 0 -2.018488 10.802735 2.800190 3 9 0 2.366565 9.395204 -0.054852 4 8 0 1.083373 8.432578 4.455565 5 7 0 1.115342 11.190445 5.099051 6 7 0 2.097018 10.918150 5.982108 7 7 0 2.730075 12.575621 4.579128 8 7 0 -0.484683 7.382129 6.489050 9 7 0 3.758519 4.215882 11.982161 10 6 0 3.039221 11.773525 5.629300 11 6 0 1.511171 12.175272 4.271192 12 6 0 -0.112701 10.433350 5.106642 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349042 8.335061 4.371641 15 6 0 -1.352186 7.108874 3.451826 16 6 0 -1.469127 7.889815 5.802133 17 6 0 -2.181899 7.279894 8.045553 18 6 0 -0.861543 7.036548 7.767931 19 6 0 2.977807 4.698303 11.269392 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111916 6.374150 10.061043 22 6 0 0.817367 5.800548 10.912226 23 6 0 2.015286 5.290122 10.393831 24 6 0 2.267880 5.364762 9.018334 25 6 0 1.329342 5.937682 8.175096 26 6 0 0.056483 9.651384 2.723854 27 6 0 1.173925 9.306741 1.963449 28 6 0 1.281474 9.742294 0.651782 29 6 0 0.308405 10.522348 0.047120 30 6 0 -0.810997 10.873872 0.793771 31 6 0 -0.916157 10.437340 2.103754 32 1 0 3.982973 11.823847 6.155279 33 1 0 0.886172 12.564606 3.479423 34 1 0 0.931534 8.013625 5.323168 35 1 0 -2.212461 8.963239 4.133953 36 1 0 -2.731953 7.071845 8.951959 37 1 0 -1.024050 6.787040 10.479752 38 1 0 0.627612 5.751952 11.979088 39 1 0 3.196233 4.971232 8.618319 40 1 0 1.519975 5.990410 7.109048 41 1 0 1.954605 8.701572 2.407147 42 1 0 0.428269 10.844586 -0.981052 43 1 0 -1.604696 11.481730 0.373490 44 1 0 -0.937373 11.088963 4.820664 45 1 0 -0.265807 10.108334 6.137467 46 1 0 -0.463421 6.500625 3.634176 47 1 0 -2.239531 6.496794 3.633183 48 1 0 -1.354697 7.415224 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641970 4.240218 4.787180 0.000000 5 N 5.430699 3.905889 5.599211 2.832124 0.000000 6 N 5.895810 5.203395 6.231926 3.088021 1.348193 7 N 7.617035 5.371834 5.632137 4.460011 2.190068 8 N 2.554161 5.259352 7.416518 2.774402 4.358377 9 N 9.345096 12.691298 13.177731 9.032529 10.149292 10 C 7.181380 5.875944 6.198262 4.045358 2.079052 11 C 6.595182 4.062782 5.212977 3.771572 1.346074 12 C 4.082169 3.014663 5.819410 2.420244 1.442685 13 C 4.030383 2.884147 4.877173 1.400259 2.493412 14 C 2.843726 3.001171 5.875669 2.435816 3.841293 15 C 3.714189 3.809619 5.599393 2.948157 5.045915 16 C 1.736538 4.218833 7.161215 2.936511 4.250642 17 C 1.714008 6.320675 9.527834 4.987854 5.903057 18 C 2.541483 6.340436 8.785207 4.086975 5.318444 19 C 8.186118 11.573869 12.274893 7.997621 9.148213 20 C 3.980877 7.626936 9.489133 4.766858 6.027176 21 C 4.697981 8.715926 10.844398 6.089928 7.023121 22 C 6.071660 9.943293 11.644671 6.977594 7.933019 23 C 6.761599 10.213893 11.231655 6.782809 7.978622 24 C 6.292323 9.306439 9.928590 5.624359 7.115315 25 C 4.977393 7.985381 8.986786 4.485523 6.090925 26 C 5.255761 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642538 3.658384 28 C 7.585749 4.077983 1.340607 4.027824 4.680058 29 C 7.827124 3.615584 2.348804 4.939848 5.159409 30 C 6.910548 2.342822 3.606040 4.791377 4.727201 31 C 5.590325 1.354131 4.064713 3.680789 3.696750 32 H 7.958657 6.951031 6.861254 4.774664 3.120917 33 H 6.794849 3.464476 4.972703 4.250340 2.136359 34 H 4.125040 4.779873 5.735083 0.975352 3.190016 35 H 2.837853 2.280415 6.220945 3.353738 4.118996 36 H 2.449669 7.229995 10.607334 6.051931 6.827111 37 H 4.422243 8.722980 11.369990 6.590892 7.274539 38 H 6.770291 10.805759 12.693028 7.999805 8.783507 39 H 7.118047 9.749378 9.771580 5.811508 7.442712 40 H 4.918929 7.365151 7.976892 3.632600 5.589649 41 H 6.558009 4.511634 2.590806 2.242190 3.761010 42 H 8.861002 4.504017 2.591438 5.983624 6.128568 43 H 7.348252 2.553651 4.506439 5.760762 5.460254 44 H 4.157638 2.309340 6.128253 3.357542 2.073990 45 H 3.482617 3.832949 6.766295 2.730794 2.038834 46 H 4.209655 4.649937 5.476891 2.607623 5.160694 47 H 3.466757 4.391340 6.574078 3.932590 5.952672 48 H 4.608265 3.474724 4.879401 3.345552 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407450 6.399597 0.000000 9 N 9.147766 11.213734 7.629165 0.000000 10 C 1.320563 1.357126 5.695738 9.899202 0.000000 11 C 2.202454 1.319406 5.645932 11.307586 2.083457 12 C 2.425764 3.598469 3.370366 10.045696 3.464658 13 C 3.299301 4.400736 2.971881 10.016484 4.284945 14 C 4.597965 5.887665 2.477623 10.048624 5.715032 15 C 5.727994 6.915272 3.170482 10.356414 6.766447 16 C 4.681944 6.409822 1.303354 8.889253 5.953006 17 C 5.983631 8.011761 2.305145 7.757166 7.300075 18 C 5.197026 7.331406 1.377311 6.860092 6.498357 19 C 8.210826 10.337947 6.484091 1.162016 9.048380 20 C 5.583639 7.822398 2.460840 5.391211 6.796480 21 C 6.493461 8.751374 3.730162 4.830019 7.663111 22 C 7.220348 9.469329 4.874548 3.508034 8.277826 23 C 7.151551 9.348807 5.086615 2.591456 8.110716 24 C 6.331507 8.480369 4.247782 3.510869 7.290594 25 C 5.495779 7.678234 2.867031 4.833140 6.592558 26 C 4.047802 4.375077 4.429343 11.356320 4.673524 27 C 4.427004 4.466426 5.190008 11.531330 4.796125 28 C 5.519069 5.054724 6.539372 12.847353 5.656081 29 C 6.211270 5.533490 7.210300 13.932696 6.339048 30 C 5.947887 5.455646 6.688419 13.798166 6.246270 31 C 4.934778 4.898442 5.362025 12.575455 5.464420 32 H 2.099310 2.149225 6.308741 9.585618 1.081598 33 H 3.231160 2.146963 6.147777 12.257574 3.143788 34 H 3.198253 4.959855 1.940036 8.170488 4.321216 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850769 8.902076 3.348495 7.711348 8.151829 37 H 6.858275 9.078463 4.070719 5.633920 8.056183 38 H 8.050623 10.283104 5.833969 3.487420 9.077170 39 H 6.597251 8.623173 4.888288 3.493158 7.431694 40 H 5.087789 7.157503 2.517923 5.648651 6.159722 41 H 4.208782 4.508560 4.934875 10.726435 4.582090 42 H 7.160708 6.261821 8.283992 14.935702 7.167758 43 H 6.743657 6.137934 7.447230 14.707749 7.019590 44 H 3.253561 3.964678 4.090117 10.980787 4.115315 45 H 2.502574 4.182252 2.757483 9.223700 3.735546 46 H 5.619890 6.927982 2.987943 9.629833 6.637205 47 H 6.623556 7.908473 3.466884 10.530176 7.726163 48 H 6.082410 6.931892 4.177896 11.320045 6.979334 11 12 13 14 15 11 C 0.000000 12 C 2.523734 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965327 2.520033 1.502987 2.479412 17 C 7.200645 4.781533 4.814414 3.912116 4.671187 18 C 6.653077 4.379667 4.269477 3.668593 4.344505 19 C 10.345574 8.967803 8.932331 8.917769 9.256027 20 C 7.362029 5.360789 5.283602 4.931353 5.474617 21 C 8.355226 6.404935 6.529029 6.143692 6.764601 22 C 9.231565 7.485498 7.596225 7.341412 7.878847 23 C 9.227466 7.676945 7.631443 7.540367 7.927115 24 C 8.336126 6.830745 6.599260 6.595192 6.865334 25 C 7.360778 5.630801 5.342877 5.233301 5.556218 26 C 3.298543 2.513519 1.523521 2.534445 2.996439 27 C 3.697010 3.578312 2.531584 3.620624 3.664304 28 C 4.367181 4.718799 3.806458 4.768362 4.659540 29 C 4.692716 5.077796 4.349494 5.121800 5.099156 30 C 4.379334 4.391189 3.847979 4.419979 4.640405 31 C 3.689189 3.108520 2.562031 3.122544 3.617473 32 H 3.127792 4.450580 5.212160 6.616901 7.616006 33 H 1.081251 2.861440 3.567818 4.866342 5.897119 34 H 4.331505 2.644311 1.922164 2.491938 3.088021 35 H 4.919494 2.741595 2.168123 1.093890 2.155003 36 H 8.121493 5.739918 5.873740 4.948482 5.670678 37 H 8.602709 6.557167 6.819697 6.309596 7.042939 38 H 10.072307 8.348297 8.559052 8.273625 8.858613 39 H 8.581092 7.288048 6.941261 7.071715 7.207654 40 H 6.804853 5.139550 4.623169 4.606739 4.782838 41 H 3.967100 3.815768 2.721548 3.861043 3.816138 42 H 5.525348 6.125503 5.433292 6.173158 6.064320 43 H 5.038026 5.072266 4.697020 5.094320 5.353670 44 H 2.734475 1.091648 2.187361 2.820473 4.229290 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042054 4.213963 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736402 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241378 5.755246 10.300164 6.765642 27 C 4.871232 7.236135 6.556594 10.540033 7.376695 28 C 6.125651 8.527966 7.909056 11.876576 8.756629 29 C 6.573433 8.982764 8.551637 12.922253 9.550058 30 C 5.866977 8.208799 7.960309 12.737007 9.094015 31 C 4.524784 6.846645 6.606911 11.493844 7.764302 32 H 6.732512 7.888364 6.999158 8.828244 7.084291 33 H 5.726786 7.628288 7.211465 11.266645 8.067327 34 H 2.451104 4.200381 3.185384 7.108880 3.792866 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826420 2.740228 2.728119 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593830 2.150249 41 H 4.889460 7.136067 6.280207 9.778164 6.913797 42 H 7.638219 10.049856 9.628576 13.940959 10.620976 43 H 6.510790 8.766364 8.659658 13.628460 9.868003 44 H 3.388302 5.143710 5.011406 9.887126 6.131578 45 H 2.546027 3.913090 3.528340 8.131797 4.476686 46 H 2.764295 4.797986 4.187319 8.566618 5.081697 47 H 2.690422 4.481693 4.391620 9.421618 5.574944 48 H 3.434131 5.704589 5.400961 10.235590 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037597 9.080601 9.038034 7.930062 6.717722 27 C 8.707727 9.617751 9.376165 8.155203 7.068187 28 C 10.090596 11.001339 10.736286 9.493944 8.430754 29 C 10.847252 11.857696 11.719389 10.531995 9.387516 30 C 10.325626 11.435616 11.459812 10.366929 9.134056 31 C 8.970773 10.104164 10.188847 9.147708 7.883552 32 H 7.856354 8.302393 8.032850 7.270378 6.765232 33 H 9.090415 10.050063 10.099606 9.188384 8.133994 34 H 5.120949 6.012346 5.856928 4.738834 3.549828 35 H 6.800446 8.070159 8.399507 7.541862 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262537 9.057903 8.684975 7.412168 6.426451 42 H 11.924952 12.924542 12.757691 11.549908 10.427113 43 H 11.052803 12.215039 12.322642 11.275969 10.010499 44 H 7.097352 8.255517 8.567668 7.788488 6.551786 45 H 5.418696 6.521396 6.821670 6.100856 4.908235 46 H 6.437714 7.422973 7.300839 6.143236 4.914352 47 H 6.771940 7.925519 8.078731 7.113234 5.803312 48 H 7.827887 8.929391 8.929063 7.816118 6.534958 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649035 5.638973 6.474523 7.246100 7.254679 33 H 3.121879 3.604811 4.014631 4.035509 3.598846 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993999 5.048543 4.095294 36 H 7.295115 8.312035 9.598533 10.022270 9.203343 37 H 8.338224 9.149175 10.518458 11.160993 10.515028 38 H 10.059380 10.641805 12.027395 12.854199 12.386080 39 H 8.155156 8.195955 9.481300 10.612252 10.588797 40 H 5.896988 6.131476 7.471935 8.478042 8.316511 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910843 4.965857 4.034613 45 H 3.459108 4.487517 5.711463 6.131350 5.425714 46 H 3.320583 3.653289 4.737906 5.443983 5.226280 47 H 4.006245 4.726044 5.640878 5.962962 5.409417 48 H 2.663619 3.188239 3.928231 4.239072 3.853192 31 32 33 34 35 31 C 0.000000 32 H 6.506822 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433170 4.951917 4.910487 0.000000 35 H 2.824019 7.117038 4.795808 3.492951 0.000000 36 H 7.843570 8.688681 8.556278 5.241776 5.201964 37 H 9.137488 8.315093 9.275442 5.649706 6.813027 38 H 11.038946 9.057765 10.896027 7.036249 8.940052 39 H 9.446145 7.324197 9.455367 5.024245 8.080819 40 H 7.124809 6.403516 7.536308 2.762070 5.623165 41 H 3.368415 5.283121 4.149019 3.165932 4.518270 42 H 3.389596 8.032565 4.802498 6.928984 6.056088 43 H 2.135099 8.047867 4.125998 6.554352 4.566536 44 H 2.794041 5.150830 2.702178 3.633597 2.572182 45 H 4.099030 4.582077 3.798094 2.546471 3.019068 46 H 4.247928 7.379910 6.214275 2.662286 3.061599 47 H 4.429264 8.570765 6.827298 3.900318 2.516914 48 H 3.068385 7.874465 5.718092 3.756731 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309156 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298197 4.957104 4.301408 0.000000 40 H 4.758647 4.297479 4.956860 2.475170 0.000000 41 H 8.213063 8.815031 10.103624 7.350900 5.444922 42 H 11.085364 12.244303 13.926231 11.589040 9.497609 43 H 9.711227 11.158575 13.134057 11.550442 9.235037 44 H 6.035342 7.109102 9.065092 8.302741 6.104957 45 H 4.819078 5.519182 7.341716 6.673093 4.592416 46 H 5.809591 6.874463 8.449167 6.369756 4.033474 47 H 5.372387 6.959680 8.856039 7.531697 5.145090 48 H 6.701134 8.108010 9.919668 8.081817 5.695776 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459623 5.965284 4.514083 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492366 6.400426 6.061847 4.762901 4.395575 47 H 4.894383 6.878345 5.989842 4.918714 4.817702 48 H 3.550520 5.137168 4.551637 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212121638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000019 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2071 1015. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000266 -0.000001107 -0.000000761 2 9 -0.000000039 -0.000000220 -0.000000177 3 9 0.000001040 0.000001353 0.000000500 4 8 0.000000418 0.000000279 -0.000000067 5 7 -0.000000871 0.000000377 0.000000435 6 7 -0.000000588 0.000000436 0.000000782 7 7 -0.000000794 0.000000785 0.000001259 8 7 -0.000000078 -0.000000291 -0.000000543 9 7 -0.000000313 -0.000000051 -0.000000000 10 6 -0.000000773 0.000000679 0.000001013 11 6 -0.000000851 0.000000281 0.000000928 12 6 -0.000000306 -0.000000319 0.000000076 13 6 -0.000000145 0.000000527 0.000000023 14 6 0.000000315 -0.000000314 -0.000000472 15 6 0.000000817 -0.000000175 -0.000000504 16 6 0.000000372 -0.000000576 -0.000000397 17 6 -0.000000277 -0.000000924 -0.000000785 18 6 -0.000000125 -0.000000764 -0.000000395 19 6 -0.000000176 -0.000000252 0.000000049 20 6 -0.000000120 -0.000000566 -0.000000247 21 6 -0.000000428 -0.000000798 -0.000000550 22 6 -0.000000246 -0.000000786 -0.000000371 23 6 -0.000000319 -0.000000254 -0.000000061 24 6 0.000000007 -0.000000027 -0.000000049 25 6 0.000000134 -0.000000189 -0.000000185 26 6 0.000000381 0.000000264 0.000000140 27 6 0.000000548 0.000000742 0.000000328 28 6 0.000000496 0.000001074 0.000000497 29 6 0.000000731 0.000000779 0.000000239 30 6 0.000000383 0.000000395 0.000000136 31 6 0.000000163 0.000000280 0.000000025 32 1 -0.000001021 0.000000867 0.000001283 33 1 -0.000000670 0.000000492 0.000000708 34 1 0.000000155 0.000000072 0.000000282 35 1 0.000000128 -0.000000481 -0.000000461 36 1 -0.000000294 -0.000001364 -0.000000860 37 1 -0.000000610 -0.000001090 -0.000000562 38 1 -0.000000635 -0.000000912 -0.000000371 39 1 0.000000261 0.000000255 0.000000091 40 1 0.000000284 0.000000069 -0.000000157 41 1 0.000000624 0.000000901 0.000000364 42 1 0.000000758 0.000001001 0.000000399 43 1 0.000000289 0.000000267 0.000000056 44 1 -0.000000535 -0.000000224 0.000000055 45 1 -0.000000604 -0.000000209 0.000000184 46 1 0.000000916 0.000000078 -0.000000508 47 1 0.000000904 -0.000000399 -0.000000859 48 1 0.000000960 0.000000037 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001364 RMS 0.000000565 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 0.000000054 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 19 100 DE= 7.73D-12 DEPred=-1.28D-11 R=-6.05D-01 Trust test=-6.05D-01 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00264 0.00312 0.00366 0.00772 Eigenvalues --- 0.00902 0.00991 0.01407 0.01533 0.01659 Eigenvalues --- 0.01807 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02182 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02219 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02312 0.02406 Eigenvalues --- 0.02468 0.02502 0.02781 0.03160 0.04503 Eigenvalues --- 0.04730 0.04918 0.05179 0.05442 0.05570 Eigenvalues --- 0.05622 0.06063 0.06509 0.06907 0.07223 Eigenvalues --- 0.07828 0.08334 0.08897 0.09640 0.12694 Eigenvalues --- 0.14934 0.15508 0.15843 0.15930 0.15979 Eigenvalues --- 0.15986 0.16002 0.16007 0.16010 0.16013 Eigenvalues --- 0.16032 0.16135 0.16145 0.16871 0.18836 Eigenvalues --- 0.19342 0.19761 0.21411 0.21951 0.22065 Eigenvalues --- 0.22310 0.22983 0.23020 0.23617 0.23769 Eigenvalues --- 0.23914 0.24624 0.24688 0.24909 0.24971 Eigenvalues --- 0.25088 0.25180 0.25391 0.25875 0.26815 Eigenvalues --- 0.28226 0.29381 0.30400 0.30630 0.31959 Eigenvalues --- 0.33286 0.33689 0.34356 0.34462 0.34531 Eigenvalues --- 0.34636 0.34726 0.34807 0.35265 0.35349 Eigenvalues --- 0.35424 0.35475 0.35483 0.35508 0.35544 Eigenvalues --- 0.35786 0.35998 0.36128 0.36226 0.37093 Eigenvalues --- 0.39077 0.39798 0.41307 0.42316 0.42549 Eigenvalues --- 0.43259 0.44562 0.45568 0.45706 0.46728 Eigenvalues --- 0.47004 0.47132 0.47518 0.47887 0.47984 Eigenvalues --- 0.48221 0.48693 0.49881 0.50816 0.51539 Eigenvalues --- 0.53077 0.53934 0.54922 0.56260 0.59495 Eigenvalues --- 0.63686 0.65926 1.26680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.75803754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35279029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.313716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972969 6.685674 2 9 0 -2.018490 10.802725 2.800188 3 9 0 2.366578 9.395220 -0.054845 4 8 0 1.083378 8.432580 4.455566 5 7 0 1.115330 11.190451 5.099052 6 7 0 2.097018 10.918154 5.982096 7 7 0 2.730046 12.575650 4.579133 8 7 0 -0.484681 7.382120 6.489046 9 7 0 3.758509 4.215860 11.982159 10 6 0 3.039210 11.773542 5.629290 11 6 0 1.511143 12.175293 4.271203 12 6 0 -0.112706 10.433346 5.106644 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349037 8.335053 4.371638 15 6 0 -1.352170 7.108865 3.451825 16 6 0 -1.469124 7.889810 5.802130 17 6 0 -2.181893 7.279906 8.045555 18 6 0 -0.861540 7.036549 7.767930 19 6 0 2.977799 4.698285 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111895 6.374192 10.061048 22 6 0 0.817386 5.800584 10.912231 23 6 0 2.015281 5.290110 10.393830 24 6 0 2.267855 5.364707 9.018327 25 6 0 1.329320 5.937632 8.175088 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173933 9.306748 1.963452 28 6 0 1.281483 9.742304 0.651787 29 6 0 0.308411 10.522353 0.047123 30 6 0 -0.810994 10.873871 0.793771 31 6 0 -0.916155 10.437337 2.103753 32 1 0 3.982965 11.823866 6.155262 33 1 0 0.886132 12.564632 3.479445 34 1 0 0.931540 8.013624 5.323169 35 1 0 -2.212458 8.963226 4.133945 36 1 0 -2.731945 7.071863 8.951965 37 1 0 -1.024009 6.787122 10.479760 38 1 0 0.627647 5.752023 11.979098 39 1 0 3.196191 4.971138 8.618308 40 1 0 1.519937 5.990328 7.109037 41 1 0 1.954615 8.701583 2.407152 42 1 0 0.428277 10.844593 -0.981049 43 1 0 -1.604696 11.481725 0.373490 44 1 0 -0.937382 11.088953 4.820665 45 1 0 -0.265811 10.108330 6.137468 46 1 0 -0.463405 6.500618 3.634181 47 1 0 -2.239515 6.496782 3.633177 48 1 0 -1.354676 7.415212 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430684 3.905885 5.599207 2.832128 0.000000 6 N 5.895803 5.203390 6.231905 3.088015 1.348193 7 N 7.617019 5.371825 5.632139 4.460024 2.190068 8 N 2.554162 5.259353 7.416519 2.774404 4.358384 9 N 9.345095 12.691301 13.177735 9.032533 10.149309 10 C 7.181371 5.875937 6.198245 4.045360 2.079053 11 C 6.595163 4.062774 5.212990 3.771588 1.346074 12 C 4.082153 3.014663 5.819409 2.420244 1.442685 13 C 4.030377 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714199 3.809622 5.599397 2.948154 5.045915 16 C 1.736539 4.218831 7.161216 2.936510 4.250642 17 C 1.714008 6.320667 9.527834 4.987852 5.903044 18 C 2.541483 6.340433 8.785208 4.086974 5.318443 19 C 8.186117 11.573871 12.274897 7.997624 9.148229 20 C 3.980877 7.626934 9.489135 4.766859 6.027181 21 C 4.697982 8.715911 10.844387 6.089915 7.023094 22 C 6.071661 9.943282 11.644662 6.977583 7.933000 23 C 6.761598 10.213895 11.231658 6.782812 7.978635 24 C 6.292321 9.306453 9.928606 5.624377 7.115359 25 C 4.977391 7.985395 8.986802 4.485543 6.090969 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642537 3.658381 28 C 7.585747 4.077983 1.340607 4.027824 4.680054 29 C 7.827121 3.615584 2.348804 4.939848 5.159405 30 C 6.910543 2.342822 3.606040 4.791377 4.727196 31 C 5.590318 1.354131 4.064713 3.680789 3.696745 32 H 7.958651 6.951023 6.861228 4.774662 3.120917 33 H 6.794825 3.464468 4.972736 4.250362 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190022 35 H 2.837852 2.280415 6.220945 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051928 6.827096 37 H 4.422244 8.722952 11.369967 6.590866 7.274483 38 H 6.770293 10.805740 12.693011 7.999787 8.783471 39 H 7.118045 9.749401 9.771608 5.811538 7.442782 40 H 4.918925 7.365176 7.976922 3.632641 5.589726 41 H 6.558010 4.511634 2.590806 2.242191 3.761009 42 H 8.860999 4.504017 2.591438 5.983624 6.128563 43 H 7.348245 2.553650 4.506439 5.760762 5.460249 44 H 4.157617 2.309339 6.128253 3.357542 2.073989 45 H 3.482600 3.832951 6.766294 2.730795 2.038835 46 H 4.209663 4.649942 5.476900 2.607621 5.160696 47 H 3.466774 4.391341 6.574081 3.932588 5.952672 48 H 4.608275 3.474730 4.879402 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407460 6.399609 0.000000 9 N 9.147789 11.213769 7.629165 0.000000 10 C 1.320563 1.357126 5.695751 9.899237 0.000000 11 C 2.202454 1.319406 5.645941 11.307611 2.083457 12 C 2.425765 3.598468 3.370368 10.045703 3.464658 13 C 3.299295 4.400740 2.971882 10.016487 4.284943 14 C 4.597965 5.887668 2.477622 10.048622 5.715033 15 C 5.727988 6.915277 3.170476 10.356405 6.766446 16 C 4.681946 6.409824 1.303353 8.889253 5.953009 17 C 5.983626 8.011750 2.305145 7.757165 7.300069 18 C 5.197030 7.331409 1.377311 6.860092 6.498363 19 C 8.210848 10.337980 6.484091 1.162016 9.048413 20 C 5.583649 7.822410 2.460840 5.391210 6.796494 21 C 6.493438 8.751349 3.730159 4.830020 7.663088 22 C 7.220333 9.469315 4.874545 3.508034 8.277813 23 C 7.151570 9.348834 5.086615 2.591456 8.110743 24 C 6.331560 8.480435 4.247785 3.510868 7.290660 25 C 5.495833 7.678295 2.867034 4.833140 6.592622 26 C 4.047790 4.375077 4.429344 11.356323 4.673515 27 C 4.426987 4.466430 5.190009 11.531334 4.796113 28 C 5.519050 5.054724 6.539373 12.847357 5.656065 29 C 6.211254 5.533485 7.210301 13.932700 6.339032 30 C 5.947874 5.455637 6.688420 13.798169 6.246256 31 C 4.934768 4.898435 5.362025 12.575459 5.464409 32 H 2.099310 2.149225 6.308755 9.585660 1.081598 33 H 3.231160 2.146963 6.147785 12.257597 3.143788 34 H 3.198252 4.959869 1.940039 8.170490 4.321223 35 H 5.080254 6.138090 3.321387 10.944606 6.141168 36 H 6.850763 8.902060 3.348495 7.711343 8.151820 37 H 6.858222 9.078403 4.070711 5.633921 8.056128 38 H 8.050589 10.283066 5.833966 3.487421 9.077135 39 H 6.597332 8.623272 4.888293 3.493156 7.431794 40 H 5.087876 7.157601 2.517930 5.648651 6.159822 41 H 4.208763 4.508569 4.934877 10.726439 4.582079 42 H 7.160691 6.261815 8.283993 14.935706 7.167740 43 H 6.743646 6.137922 7.447230 14.707752 7.019576 44 H 3.253564 3.964673 4.090116 10.980793 4.115315 45 H 2.502581 4.182253 2.757486 9.223706 3.735550 46 H 5.619883 6.927992 2.987935 9.629819 6.637205 47 H 6.623554 7.908477 3.466879 10.530166 7.726163 48 H 6.082400 6.931894 4.177890 11.320033 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200629 4.781518 4.814409 3.912116 4.671194 18 C 6.653076 4.379661 4.269475 3.668592 4.344504 19 C 10.345597 8.967809 8.932334 8.917768 9.256018 20 C 7.362035 5.360787 5.283602 4.931353 5.474613 21 C 8.355198 6.404909 6.529015 6.143687 6.764603 22 C 9.231547 7.485479 7.596214 7.341408 7.878847 23 C 9.227484 7.676949 7.631446 7.540366 7.927107 24 C 8.336179 6.830772 6.599276 6.595194 6.865320 25 C 7.360829 5.630829 5.342895 5.233303 5.556203 26 C 3.298549 2.513518 1.523521 2.534446 2.996442 27 C 3.697022 3.578311 2.531584 3.620625 3.664306 28 C 4.367191 4.718798 3.806458 4.768362 4.659544 29 C 4.692720 5.077796 4.349494 5.121801 5.099160 30 C 4.379332 4.391188 3.847979 4.419979 4.640409 31 C 3.689187 3.108520 2.562030 3.122544 3.617476 32 H 3.127793 4.450581 5.212156 6.616901 7.616002 33 H 1.081251 2.861439 3.567830 4.866347 5.897132 34 H 4.331519 2.644312 1.922165 2.491939 3.088017 35 H 4.919494 2.741597 2.168124 1.093890 2.155003 36 H 8.121473 5.739902 5.873735 4.948482 5.670686 37 H 8.602649 6.557118 6.819669 6.309587 7.042945 38 H 10.072269 8.348265 8.559034 8.273619 8.858616 39 H 8.581174 7.288093 6.941288 7.071720 7.207635 40 H 6.804938 5.139602 4.623203 4.606745 4.782815 41 H 3.967117 3.815767 2.721548 3.861045 3.816140 42 H 5.525352 6.125503 5.433292 6.173159 6.064324 43 H 5.038021 5.072266 4.697019 5.094320 5.353674 44 H 2.734468 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042067 4.213963 2.776885 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300167 6.765642 27 C 4.871232 7.236133 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573433 8.982761 8.551636 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737010 9.094014 31 C 4.524782 6.846639 6.606909 11.493847 7.764301 32 H 6.732516 7.888363 6.999167 8.828284 7.084309 33 H 5.726784 7.628268 7.211461 11.266665 8.067330 34 H 2.451105 4.200380 3.185384 7.108882 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826414 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674021 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778168 6.913798 42 H 7.638219 10.049854 9.628575 13.940963 10.620976 43 H 6.510789 8.766358 8.659655 13.628462 9.868002 44 H 3.388295 5.143692 5.011398 9.887131 6.131574 45 H 2.546025 3.913074 3.528333 8.131803 4.476684 46 H 2.764295 4.797990 4.187316 8.566605 5.081690 47 H 2.690425 4.481705 4.391622 9.421609 5.574942 48 H 3.434131 5.704595 5.400960 10.235580 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037583 9.080591 9.038037 7.930078 6.717738 27 C 8.707715 9.617741 9.376168 8.155220 7.068204 28 C 10.090584 11.001330 10.736289 9.493960 8.430770 29 C 10.847239 11.857686 11.719391 10.532010 9.387532 30 C 10.325612 11.435606 11.459814 10.366943 9.134070 31 C 8.970759 10.104153 10.188849 9.147723 7.883566 32 H 7.856335 8.302384 8.032884 7.270453 6.765301 33 H 9.090386 10.050043 10.099622 9.188433 8.134041 34 H 5.120937 6.012336 5.856930 4.738850 3.549848 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929415 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262526 9.057894 8.684979 7.412185 6.426469 42 H 11.924939 12.924532 12.757693 11.549923 10.427128 43 H 11.052789 12.215028 12.322644 11.275982 10.010513 44 H 7.097325 8.255497 8.567670 7.788512 6.551810 45 H 5.418667 6.521376 6.821674 6.100883 4.908265 46 H 6.437714 7.422970 7.300827 6.143216 4.914332 47 H 6.771951 7.925525 8.078723 7.113214 5.803291 48 H 7.827886 8.929388 8.929054 7.816104 6.534945 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649023 5.638955 6.474500 7.246078 7.254662 33 H 3.121897 3.604840 4.014660 4.035530 3.598855 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338197 9.149151 10.518434 11.160968 10.515002 38 H 10.059362 10.641788 12.027378 12.854182 12.386062 39 H 8.155183 8.195983 9.481328 10.612279 10.588822 40 H 5.897020 6.131509 7.471965 8.478070 8.316538 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320589 3.653296 4.737915 5.443991 5.226288 47 H 4.006246 4.726046 5.640880 5.962964 5.409418 48 H 2.663621 3.188238 3.928232 4.239076 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506809 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951921 4.910505 0.000000 35 H 2.824019 7.117040 4.795806 3.492953 0.000000 36 H 7.843564 8.688677 8.556253 5.241774 5.201964 37 H 9.137461 8.315039 9.275380 5.649682 6.813017 38 H 11.038927 9.057732 10.895988 7.036233 8.940047 39 H 9.446170 7.324308 9.455445 5.024271 8.080826 40 H 7.124837 6.403622 7.536387 2.762112 5.623173 41 H 3.368415 5.283104 4.149051 3.165932 4.518271 42 H 3.389596 8.032541 4.802518 6.928984 6.056087 43 H 2.135099 8.047851 4.125999 6.554353 4.566535 44 H 2.794040 5.150831 2.702166 3.633597 2.572182 45 H 4.099030 4.582083 3.798089 2.546473 3.019073 46 H 4.247934 7.379907 6.214295 2.662281 3.061599 47 H 4.429266 8.570764 6.827307 3.900317 2.516913 48 H 3.068389 7.874455 5.718107 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309173 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815008 10.103608 7.350931 5.444958 42 H 11.085362 12.244278 13.926213 11.589067 9.497636 43 H 9.711221 11.158548 13.134039 11.550466 9.235062 44 H 6.035322 7.109052 9.065059 8.302781 6.105002 45 H 4.819060 5.519129 7.341683 6.673137 4.592470 46 H 5.809597 6.874468 8.449167 6.369731 4.033443 47 H 5.372402 6.959702 8.856053 7.531667 5.145053 48 H 6.701142 8.108013 9.919667 8.081798 5.695756 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514083 0.000000 45 H 4.563386 7.190072 6.074725 1.773867 0.000000 46 H 3.492373 6.400434 6.061854 4.762900 4.395574 47 H 4.894386 6.878347 5.989843 4.918711 4.817703 48 H 3.550518 5.137171 4.551642 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210694476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000018 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3247 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1108 585. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000191 -0.000001026 -0.000000802 2 9 -0.000000045 -0.000000201 -0.000000167 3 9 0.000000923 0.000001385 0.000000573 4 8 0.000000240 0.000000406 0.000000101 5 7 -0.000000408 0.000000096 0.000000909 6 7 -0.000000926 0.000000562 0.000000492 7 7 -0.000000585 0.000000901 0.000001066 8 7 -0.000000093 -0.000000312 -0.000000346 9 7 -0.000000258 -0.000000094 0.000000072 10 6 -0.000001057 0.000000501 0.000001235 11 6 -0.000000966 0.000000347 0.000000770 12 6 -0.000000321 0.000000094 0.000000231 13 6 0.000000139 0.000000012 -0.000000001 14 6 0.000000239 -0.000000308 -0.000000403 15 6 0.000000790 -0.000000142 -0.000000562 16 6 0.000000280 -0.000000622 -0.000000348 17 6 -0.000000205 -0.000001099 -0.000000702 18 6 0.000000054 -0.000000637 -0.000000645 19 6 -0.000000334 -0.000000125 -0.000000122 20 6 -0.000000131 -0.000000555 -0.000000385 21 6 -0.000000409 -0.000000860 -0.000000404 22 6 -0.000000427 -0.000000735 -0.000000343 23 6 -0.000000109 -0.000000363 -0.000000096 24 6 0.000000074 -0.000000023 0.000000015 25 6 0.000000078 -0.000000102 -0.000000209 26 6 0.000000321 0.000000324 0.000000093 27 6 0.000000489 0.000000760 0.000000364 28 6 0.000000781 0.000000950 0.000000372 29 6 0.000000628 0.000000822 0.000000291 30 6 0.000000316 0.000000435 0.000000165 31 6 0.000000249 0.000000170 0.000000018 32 1 -0.000000990 0.000000882 0.000001268 33 1 -0.000000668 0.000000499 0.000000659 34 1 0.000000142 0.000000173 0.000000065 35 1 0.000000176 -0.000000453 -0.000000470 36 1 -0.000000413 -0.000001341 -0.000000854 37 1 -0.000000624 -0.000001163 -0.000000554 38 1 -0.000000677 -0.000000941 -0.000000383 39 1 0.000000248 0.000000312 0.000000068 40 1 0.000000332 0.000000070 -0.000000084 41 1 0.000000583 0.000000900 0.000000371 42 1 0.000000768 0.000001018 0.000000350 43 1 0.000000304 0.000000277 0.000000026 44 1 -0.000000557 -0.000000247 0.000000150 45 1 -0.000000542 -0.000000255 0.000000035 46 1 0.000000911 0.000000091 -0.000000485 47 1 0.000000934 -0.000000402 -0.000000870 48 1 0.000000937 0.000000021 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000057 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 19 101 DE= 2.00D-11 DEPred=-1.31D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 1 Eigenvalues --- 0.00224 0.00284 0.00300 0.00361 0.00771 Eigenvalues --- 0.00899 0.01001 0.01364 0.01553 0.01654 Eigenvalues --- 0.01807 0.01890 0.02042 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02183 0.02186 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02245 Eigenvalues --- 0.02256 0.02266 0.02272 0.02315 0.02410 Eigenvalues --- 0.02448 0.02497 0.02784 0.03150 0.04377 Eigenvalues --- 0.04708 0.04863 0.05190 0.05455 0.05571 Eigenvalues --- 0.05619 0.06097 0.06528 0.06941 0.07397 Eigenvalues --- 0.07914 0.08335 0.08895 0.09620 0.12699 Eigenvalues --- 0.14939 0.15521 0.15779 0.15931 0.15982 Eigenvalues --- 0.15989 0.16002 0.16007 0.16009 0.16016 Eigenvalues --- 0.16038 0.16134 0.16143 0.16858 0.18894 Eigenvalues --- 0.19335 0.19783 0.21409 0.21582 0.21990 Eigenvalues --- 0.22297 0.22988 0.23033 0.23613 0.23764 Eigenvalues --- 0.23918 0.24429 0.24714 0.24932 0.24990 Eigenvalues --- 0.25098 0.25168 0.25404 0.25870 0.26717 Eigenvalues --- 0.28180 0.29380 0.30442 0.30618 0.31999 Eigenvalues --- 0.33359 0.33664 0.34284 0.34472 0.34532 Eigenvalues --- 0.34606 0.34738 0.34808 0.35314 0.35356 Eigenvalues --- 0.35424 0.35474 0.35485 0.35512 0.35550 Eigenvalues --- 0.35786 0.36000 0.36145 0.36254 0.37073 Eigenvalues --- 0.39090 0.39791 0.41117 0.42156 0.42546 Eigenvalues --- 0.43214 0.44376 0.45342 0.45575 0.46746 Eigenvalues --- 0.47006 0.47115 0.47585 0.47926 0.47994 Eigenvalues --- 0.48222 0.48835 0.49868 0.50755 0.51163 Eigenvalues --- 0.53208 0.53943 0.54928 0.56344 0.59561 Eigenvalues --- 0.63946 0.65931 1.26665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.35968395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23614566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64610 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.91967 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89757 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 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0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00052 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.371567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961783 7.972947 6.685670 2 9 0 -2.018488 10.802742 2.800192 3 9 0 2.366552 9.395189 -0.054861 4 8 0 1.083369 8.432580 4.455563 5 7 0 1.115352 11.190439 5.099053 6 7 0 2.097013 10.918145 5.982127 7 7 0 2.730103 12.575597 4.579138 8 7 0 -0.484683 7.382137 6.489051 9 7 0 3.758528 4.215903 11.982163 10 6 0 3.039228 11.773509 5.629323 11 6 0 1.511200 12.175254 4.271189 12 6 0 -0.112698 10.433355 5.106640 13 6 0 -0.057036 9.194299 4.172749 14 6 0 -1.349047 8.335068 4.371643 15 6 0 -1.352198 7.108883 3.451825 16 6 0 -1.469130 7.889819 5.802133 17 6 0 -2.181903 7.279879 8.045548 18 6 0 -0.861544 7.036547 7.767929 19 6 0 2.977814 4.698320 11.269393 20 6 0 0.125556 6.445504 8.681324 21 6 0 -0.111928 6.374126 10.061039 22 6 0 0.817357 5.800528 10.912222 23 6 0 2.015291 5.290134 10.393832 24 6 0 2.267898 5.364800 9.018338 25 6 0 1.329357 5.937715 8.175099 26 6 0 0.056479 9.651384 2.723851 27 6 0 1.173917 9.306735 1.963443 28 6 0 1.281464 9.742285 0.651775 29 6 0 0.308396 10.522342 0.047115 30 6 0 -0.811002 10.873872 0.793769 31 6 0 -0.916160 10.437342 2.103753 32 1 0 3.982973 11.823829 6.155315 33 1 0 0.886215 12.564584 3.479407 34 1 0 0.931531 8.013628 5.323167 35 1 0 -2.212463 8.963250 4.133958 36 1 0 -2.731960 7.071823 8.951951 37 1 0 -1.024075 6.786990 10.479745 38 1 0 0.627592 5.751912 11.979081 39 1 0 3.196263 4.971294 8.618326 40 1 0 1.520001 5.990462 7.109055 41 1 0 1.954596 8.701563 2.407141 42 1 0 0.428259 10.844579 -0.981058 43 1 0 -1.604700 11.481733 0.373489 44 1 0 -0.937364 11.088974 4.820659 45 1 0 -0.265809 10.108340 6.137463 46 1 0 -0.463434 6.500631 3.634171 47 1 0 -2.239543 6.496804 3.633185 48 1 0 -1.354713 7.415234 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898417 0.000000 3 F 8.709115 5.418589 0.000000 4 O 4.641971 4.240217 4.787181 0.000000 5 N 5.430712 3.905896 5.599219 2.832117 0.000000 6 N 5.895811 5.203400 6.231955 3.088026 1.348192 7 N 7.617049 5.371851 5.632150 4.459999 2.190068 8 N 2.554161 5.259351 7.416516 2.774399 4.358367 9 N 9.345095 12.691295 13.177729 9.032527 10.149272 10 C 7.181384 5.875956 6.198293 4.045356 2.079052 11 C 6.595201 4.062797 5.212974 3.771557 1.346074 12 C 4.082184 3.014661 5.819412 2.420243 1.442685 13 C 4.030388 2.884146 4.877173 1.400258 2.493412 14 C 2.843725 3.001171 5.875667 2.435816 3.841292 15 C 3.714179 3.809615 5.599388 2.948160 5.045915 16 C 1.736537 4.218835 7.161213 2.936510 4.250642 17 C 1.714008 6.320682 9.527833 4.987857 5.903066 18 C 2.541483 6.340438 8.785206 4.086975 5.318443 19 C 8.186118 11.573866 12.274891 7.997618 9.148195 20 C 3.980877 7.626937 9.489132 4.766857 6.027169 21 C 4.697980 8.715934 10.844405 6.089936 7.023132 22 C 6.071659 9.943299 11.644677 6.977599 7.933023 23 C 6.761599 10.213892 11.231653 6.782807 7.978606 24 C 6.292324 9.306431 9.928580 5.624348 7.115281 25 C 4.977395 7.985373 8.986776 4.485511 6.090892 26 C 5.255765 2.374225 3.622611 2.353469 3.021835 27 C 6.417354 3.623484 2.346008 2.642538 3.658390 28 C 7.585750 4.077983 1.340606 4.027825 4.680067 29 C 7.827126 3.615584 2.348804 4.939849 5.159419 30 C 6.910552 2.342822 3.606040 4.791377 4.727211 31 C 5.590330 1.354131 4.064713 3.680789 3.696758 32 H 7.958656 6.951043 6.861296 4.774665 3.120917 33 H 6.794876 3.464494 4.972677 4.250319 2.136359 34 H 4.125041 4.779871 5.735083 0.975352 3.190006 35 H 2.837854 2.280414 6.220945 3.353737 4.118996 36 H 2.449668 7.230003 10.607333 6.051934 6.827124 37 H 4.422241 8.722996 11.370003 6.590906 7.274568 38 H 6.770289 10.805769 12.693038 7.999815 8.783522 39 H 7.118048 9.749364 9.771563 5.811490 7.442663 40 H 4.918932 7.365137 7.976873 3.632575 5.589597 41 H 6.558009 4.511634 2.590806 2.242191 3.761013 42 H 8.861003 4.504017 2.591438 5.983624 6.128578 43 H 7.348257 2.553651 4.506439 5.760762 5.460265 44 H 4.157663 2.309338 6.128251 3.357542 2.073991 45 H 3.482629 3.832944 6.766298 2.730795 2.038833 46 H 4.209645 4.649933 5.476883 2.607626 5.160692 47 H 3.466741 4.391337 6.574072 3.932592 5.952671 48 H 4.608256 3.474719 4.879397 3.345557 5.255735 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407435 6.399581 0.000000 9 N 9.147738 11.213693 7.629165 0.000000 10 C 1.320563 1.357126 5.695720 9.899160 0.000000 11 C 2.202454 1.319406 5.645921 11.307558 2.083457 12 C 2.425762 3.598469 3.370365 10.045691 3.464657 13 C 3.299306 4.400735 2.971879 10.016481 4.284948 14 C 4.597964 5.887665 2.477624 10.048625 5.715032 15 C 5.727998 6.915271 3.170488 10.356424 6.766450 16 C 4.681937 6.409820 1.303354 8.889254 5.952999 17 C 5.983629 8.011768 2.305145 7.757165 7.300073 18 C 5.197014 7.331398 1.377311 6.860092 6.498344 19 C 8.210799 10.337909 6.484091 1.162016 9.048340 20 C 5.583622 7.822380 2.460840 5.391210 6.796458 21 C 6.493463 8.751378 3.730164 4.830018 7.663108 22 C 7.220343 9.469324 4.874550 3.508033 8.277815 23 C 7.151526 9.348774 5.086616 2.591456 8.110680 24 C 6.331463 8.480313 4.247782 3.510869 7.290536 25 C 5.495736 7.678184 2.867029 4.833140 6.592505 26 C 4.047817 4.375086 4.429342 11.356318 4.673539 27 C 4.427027 4.466434 5.190006 11.531329 4.796148 28 C 5.519095 5.054739 6.539371 12.847351 5.656110 29 C 6.211294 5.533512 7.210298 13.932694 6.339077 30 C 5.947905 5.455668 6.688418 13.798164 6.246295 31 C 4.934792 4.898459 5.362023 12.575453 5.464438 32 H 2.099310 2.149225 6.308721 9.585566 1.081598 33 H 3.231160 2.146964 6.147769 12.257549 3.143788 34 H 3.198249 4.959839 1.940034 8.170487 4.321206 35 H 5.080249 6.138094 3.321386 10.944604 6.141167 36 H 6.850769 8.902087 3.348496 7.711348 8.151829 37 H 6.858294 9.078490 4.070722 5.633918 8.056202 38 H 8.050629 10.283112 5.833971 3.487419 9.077172 39 H 6.597191 8.623095 4.888286 3.493159 7.431616 40 H 5.087727 7.157431 2.517920 5.648650 6.159650 41 H 4.208805 4.508560 4.934872 10.726433 4.582110 42 H 7.160733 6.261844 8.283990 14.935700 7.167790 43 H 6.743673 6.137959 7.447229 14.707746 7.019615 44 H 3.253557 3.964681 4.090121 10.980785 4.115314 45 H 2.502568 4.182251 2.757481 9.223698 3.735541 46 H 5.619895 6.927976 2.987951 9.629846 6.637207 47 H 6.623557 7.908472 3.466889 10.530186 7.726164 48 H 6.082419 6.931896 4.177901 11.320055 6.979343 11 12 13 14 15 11 C 0.000000 12 C 2.523735 0.000000 13 C 3.369740 1.552581 0.000000 14 C 4.789377 2.543931 1.564330 0.000000 15 C 5.876948 3.914956 2.558542 1.532842 0.000000 16 C 5.439771 2.965332 2.520034 1.502987 2.479412 17 C 7.200659 4.781548 4.814419 3.912116 4.671182 18 C 6.653076 4.379673 4.269478 3.668593 4.344505 19 C 10.345548 8.967799 8.932329 8.917770 9.256035 20 C 7.362020 5.360792 5.283603 4.931354 5.474622 21 C 8.355237 6.404952 6.529038 6.143694 6.764602 22 C 9.231568 7.485510 7.596231 7.341415 7.878850 23 C 9.227444 7.676943 7.631442 7.540368 7.927123 24 C 8.336084 6.830730 6.599251 6.595192 6.865347 25 C 7.360739 5.630785 5.342867 5.233300 5.556230 26 C 3.298543 2.513520 1.523522 2.534444 2.996436 27 C 3.697006 3.578314 2.531584 3.620622 3.664299 28 C 4.367181 4.718801 3.806459 4.768361 4.659535 29 C 4.692724 5.077797 4.349494 5.121799 5.099149 30 C 4.379346 4.391189 3.847979 4.419977 4.640399 31 C 3.689200 3.108520 2.562030 3.122543 3.617467 32 H 3.127793 4.450579 5.212165 6.616900 7.616010 33 H 1.081251 2.861442 3.567810 4.866342 5.897111 34 H 4.331489 2.644310 1.922162 2.491938 3.088025 35 H 4.919499 2.741593 2.168123 1.093890 2.155003 36 H 8.121511 5.739935 5.873746 4.948481 5.670670 37 H 8.602742 6.557197 6.819714 6.309601 7.042935 38 H 10.072323 8.348317 8.559063 8.273628 8.858613 39 H 8.581030 7.288022 6.941244 7.071714 7.207670 40 H 6.804793 5.139520 4.623148 4.606738 4.782857 41 H 3.967090 3.815770 2.721548 3.861041 3.816134 42 H 5.525356 6.125504 5.433292 6.173157 6.064314 43 H 5.038043 5.072266 4.697020 5.094319 5.353664 44 H 2.734481 1.091648 2.187363 2.820478 4.229292 45 H 3.303464 1.091639 2.176961 2.726906 4.170088 46 H 6.042046 4.213965 2.776882 2.166411 1.092301 47 H 6.835197 4.710729 3.511545 2.171985 1.093121 48 H 5.861897 4.238158 2.825152 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229200 0.000000 21 C 4.719915 3.027770 2.501815 3.716848 1.401823 22 C 5.975463 4.404755 3.772668 2.451532 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941112 3.761870 2.452637 2.423042 25 C 4.156105 3.761269 2.484606 3.718624 1.401161 26 C 3.860883 6.241382 5.755247 10.300162 6.765643 27 C 4.871231 7.236136 6.556593 10.540031 7.376695 28 C 6.125650 8.527968 7.909055 11.876574 8.756629 29 C 6.573432 8.982766 8.551637 12.922250 9.550058 30 C 5.866977 8.208803 7.960310 12.737004 9.094015 31 C 4.524784 6.846649 6.606912 11.493841 7.764302 32 H 6.732503 7.888356 6.999138 8.828195 7.084262 33 H 5.726791 7.628308 7.211468 11.266622 8.067322 34 H 2.451104 4.200383 3.185383 7.108878 3.792865 35 H 2.118398 4.258545 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213958 6.603452 2.937841 37 H 4.826423 2.740223 2.728120 4.582707 2.161616 38 H 6.864516 5.069579 4.647754 2.671565 3.407098 39 H 6.181797 5.880673 4.631872 2.674022 3.406832 40 H 3.774984 4.030349 2.683312 4.593829 2.150249 41 H 4.889458 7.136066 6.280205 9.778162 6.913795 42 H 7.638218 10.049858 9.628576 13.940957 10.620975 43 H 6.510791 8.766368 8.659659 13.628457 9.868004 44 H 3.388312 5.143733 5.011418 9.887125 6.131586 45 H 2.546029 3.913105 3.528347 8.131796 4.476691 46 H 2.764296 4.797980 4.187321 8.566629 5.081703 47 H 2.690421 4.481682 4.391619 9.421627 5.574947 48 H 3.434131 5.704584 5.400962 10.235600 6.523070 21 22 23 24 25 21 C 0.000000 22 C 1.384593 0.000000 23 C 2.410571 1.401527 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037605 9.080608 9.038033 7.930053 6.717712 27 C 8.707735 9.617757 9.376163 8.155194 7.068177 28 C 10.090603 11.001346 10.736285 9.493935 8.430744 29 C 10.847259 11.857702 11.719387 10.531986 9.387507 30 C 10.325634 11.435622 11.459811 10.366921 9.134047 31 C 8.970781 10.104170 10.188845 9.147700 7.883543 32 H 7.856345 8.302375 8.032805 7.270312 6.765172 33 H 9.090431 10.050070 10.099589 9.188345 8.133959 34 H 5.120957 6.012352 5.856927 4.738825 3.549817 35 H 6.800448 8.070160 8.399506 7.541860 6.166780 36 H 2.929406 4.249294 5.271606 5.283646 4.287656 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156842 3.406826 3.872632 39 H 3.872142 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394927 2.143867 1.084241 41 H 8.262544 9.057909 8.684973 7.412157 6.426439 42 H 11.924959 12.924548 12.757689 11.549899 10.427104 43 H 11.052811 12.215045 12.322641 11.275961 10.010492 44 H 7.097374 8.255534 8.567670 7.788477 6.551776 45 H 5.418715 6.521411 6.821671 6.100843 4.908220 46 H 6.437716 7.422978 7.300849 6.143252 4.914367 47 H 6.771935 7.925517 8.078739 7.113251 5.803328 48 H 7.827888 8.929395 8.929071 7.816131 6.534970 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408807 1.386270 0.000000 29 C 2.826118 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380416 2.724132 2.395103 1.384801 32 H 5.649054 5.639002 6.474559 7.246136 7.254708 33 H 3.121868 3.604788 4.014610 4.035499 3.598848 34 H 3.194433 3.608133 4.993256 5.875259 5.633193 35 H 2.758628 4.036915 4.993998 5.048542 4.095294 36 H 7.295119 8.312037 9.598535 10.022273 9.203347 37 H 8.338239 9.149190 10.518473 11.161008 10.515043 38 H 10.059391 10.641816 12.027406 12.854210 12.386091 39 H 8.155140 8.195938 9.481284 10.612237 10.588782 40 H 5.896970 6.131456 7.471916 8.478025 8.316496 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910841 4.965854 4.034610 45 H 3.459108 4.487519 5.711464 6.131350 5.425712 46 H 3.320578 3.653282 4.737898 5.443974 5.226273 47 H 4.006243 4.726040 5.640873 5.962956 5.409412 48 H 2.663617 3.188236 3.928226 4.239065 3.853185 31 32 33 34 35 31 C 0.000000 32 H 6.506843 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433168 4.951908 4.910468 0.000000 35 H 2.824019 7.117037 4.795815 3.492950 0.000000 36 H 7.843575 8.688674 8.556305 5.241778 5.201964 37 H 9.137503 8.315104 9.275479 5.649719 6.813031 38 H 11.038956 9.057760 10.896047 7.036259 8.940054 39 H 9.446130 7.324109 9.455308 5.024229 8.080816 40 H 7.124793 6.403438 7.536252 2.762045 5.623163 41 H 3.368414 5.283149 4.148990 3.165932 4.518269 42 H 3.389596 8.032605 4.802488 6.928984 6.056088 43 H 2.135099 8.047896 4.126009 6.554352 4.566536 44 H 2.794039 5.150828 2.702188 3.633598 2.572185 45 H 4.099027 4.582070 3.798099 2.546472 3.019060 46 H 4.247922 7.379915 6.214260 2.662292 3.061599 47 H 4.429260 8.570766 6.827295 3.900321 2.516915 48 H 3.068378 7.874476 5.718084 3.756737 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309146 0.000000 38 H 4.710867 2.459146 0.000000 39 H 6.298202 4.957104 4.301408 0.000000 40 H 4.758653 4.297479 4.956860 2.475168 0.000000 41 H 8.213063 8.815044 10.103634 7.350882 5.444900 42 H 11.085366 12.244317 13.926242 11.589025 9.497593 43 H 9.711232 11.158590 13.134068 11.550428 9.235023 44 H 6.035367 7.109137 9.065116 8.302719 6.104934 45 H 4.819095 5.519215 7.341739 6.673070 4.592387 46 H 5.809584 6.874461 8.449169 6.369777 4.033498 47 H 5.372373 6.959667 8.856033 7.531720 5.145117 48 H 6.701126 8.108007 9.919669 8.081832 5.695792 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459622 5.965281 4.514080 0.000000 45 H 4.563390 7.190071 6.074721 1.773867 0.000000 46 H 3.492360 6.400417 6.061840 4.762904 4.395577 47 H 4.894379 6.878339 5.989837 4.918718 4.817699 48 H 3.550519 5.137161 4.551629 4.417715 4.731348 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773967 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311361 0.0724234 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211740002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000027 -0.000015 0.000021 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3128 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000519 -0.000001198 -0.000000735 2 9 0.000000013 -0.000000251 -0.000000263 3 9 0.000001209 0.000001306 0.000000382 4 8 0.000000766 0.000000231 -0.000000548 5 7 -0.000001221 0.000000883 -0.000000050 6 7 -0.000000371 0.000000312 0.000001116 7 7 -0.000000973 0.000000791 0.000001241 8 7 -0.000000348 -0.000000233 -0.000000723 9 7 -0.000000308 -0.000000031 -0.000000038 10 6 -0.000000518 0.000000713 0.000000896 11 6 -0.000000981 -0.000000049 0.000001140 12 6 -0.000000148 -0.000000830 -0.000000170 13 6 -0.000000565 0.000001252 0.000000006 14 6 0.000000399 -0.000000400 -0.000000642 15 6 0.000000816 -0.000000235 -0.000000363 16 6 0.000000714 -0.000000558 -0.000000387 17 6 -0.000000188 -0.000000696 -0.000000982 18 6 -0.000000142 -0.000001010 0.000000028 19 6 -0.000000088 -0.000000358 0.000000196 20 6 -0.000000139 -0.000000542 -0.000000232 21 6 -0.000000477 -0.000000744 -0.000000853 22 6 0.000000009 -0.000000896 -0.000000430 23 6 -0.000000470 -0.000000173 0.000000033 24 6 -0.000000129 0.000000029 -0.000000111 25 6 0.000000136 -0.000000218 -0.000000111 26 6 0.000000566 0.000000106 0.000000185 27 6 0.000000595 0.000000715 0.000000366 28 6 0.000000103 0.000001246 0.000000689 29 6 0.000000941 0.000000685 0.000000128 30 6 0.000000388 0.000000362 0.000000202 31 6 -0.000000047 0.000000526 0.000000028 32 1 -0.000000981 0.000000874 0.000001298 33 1 -0.000000596 0.000000490 0.000000830 34 1 0.000000108 -0.000000171 0.000000787 35 1 0.000000070 -0.000000481 -0.000000424 36 1 -0.000000189 -0.000001381 -0.000000846 37 1 -0.000000613 -0.000001047 -0.000000555 38 1 -0.000000601 -0.000000901 -0.000000366 39 1 0.000000257 0.000000238 0.000000138 40 1 0.000000243 0.000000087 -0.000000197 41 1 0.000000657 0.000000905 0.000000350 42 1 0.000000752 0.000000983 0.000000450 43 1 0.000000278 0.000000257 0.000000088 44 1 -0.000000530 -0.000000211 -0.000000031 45 1 -0.000000662 -0.000000133 0.000000363 46 1 0.000000928 0.000000088 -0.000000551 47 1 0.000000871 -0.000000403 -0.000000857 48 1 0.000000986 0.000000069 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001381 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000815 RMS 0.000000142 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 19 102 DE= -4.73D-11 DEPred=-3.37D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 -1 Eigenvalues --- 0.00236 0.00256 0.00320 0.00362 0.00773 Eigenvalues --- 0.00909 0.00991 0.01406 0.01530 0.01658 Eigenvalues --- 0.01807 0.01890 0.02042 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02182 0.02187 0.02196 Eigenvalues --- 0.02207 0.02214 0.02219 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02314 0.02406 Eigenvalues --- 0.02470 0.02506 0.02782 0.03163 0.04525 Eigenvalues --- 0.04736 0.04920 0.05178 0.05443 0.05568 Eigenvalues --- 0.05619 0.06064 0.06507 0.06909 0.07214 Eigenvalues --- 0.07837 0.08334 0.08903 0.09641 0.12679 Eigenvalues --- 0.14930 0.15512 0.15838 0.15930 0.15976 Eigenvalues --- 0.15989 0.16002 0.16007 0.16009 0.16014 Eigenvalues --- 0.16039 0.16135 0.16152 0.16877 0.18789 Eigenvalues --- 0.19355 0.19640 0.21417 0.21948 0.22081 Eigenvalues --- 0.22302 0.22972 0.23031 0.23634 0.23768 Eigenvalues --- 0.23934 0.24582 0.24676 0.24916 0.24987 Eigenvalues --- 0.25086 0.25193 0.25388 0.25875 0.26829 Eigenvalues --- 0.28241 0.29383 0.30381 0.30594 0.32015 Eigenvalues --- 0.33266 0.33842 0.34347 0.34461 0.34536 Eigenvalues --- 0.34633 0.34726 0.34810 0.35281 0.35350 Eigenvalues --- 0.35424 0.35479 0.35484 0.35510 0.35544 Eigenvalues --- 0.35778 0.36002 0.36157 0.36236 0.37159 Eigenvalues --- 0.39129 0.39819 0.41203 0.42222 0.42548 Eigenvalues --- 0.43269 0.44541 0.45562 0.45832 0.46753 Eigenvalues --- 0.47003 0.47146 0.47468 0.47913 0.47983 Eigenvalues --- 0.48220 0.48627 0.49972 0.50485 0.51331 Eigenvalues --- 0.53114 0.53944 0.54919 0.56246 0.59539 Eigenvalues --- 0.63791 0.66057 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.29402738D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45110 0.54890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 -0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 0.00000 2.64654 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 -0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 -0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 -0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 -0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 -0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 1.91967 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 -0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90431 -0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 -0.00000 -0.00000 -0.00000 1.93024 A36 1.89757 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 -0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 0.00000 2.13974 A41 2.16116 -0.00000 -0.00000 0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A44 2.24719 -0.00000 -0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 -0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 -0.00000 0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 0.00000 2.07452 A51 2.10883 0.00000 -0.00000 0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 -0.00000 0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 -0.00000 0.00000 2.07662 A54 2.09111 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 0.000153 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.596272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972961 6.685674 2 9 0 -2.018489 10.802733 2.800189 3 9 0 2.366570 9.395208 -0.054848 4 8 0 1.083373 8.432578 4.455565 5 7 0 1.115338 11.190445 5.099052 6 7 0 2.097018 10.918147 5.982105 7 7 0 2.730069 12.575626 4.579130 8 7 0 -0.484684 7.382127 6.489049 9 7 0 3.758519 4.215879 11.982159 10 6 0 3.039219 11.773524 5.629297 11 6 0 1.511164 12.175276 4.271197 12 6 0 -0.112703 10.433348 5.106643 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349042 8.335059 4.371640 15 6 0 -1.352183 7.108872 3.451826 16 6 0 -1.469127 7.889814 5.802132 17 6 0 -2.181898 7.279897 8.045553 18 6 0 -0.861542 7.036549 7.767931 19 6 0 2.977806 4.698301 11.269391 20 6 0 0.125555 6.445501 8.681324 21 6 0 -0.111911 6.374160 10.061044 22 6 0 0.817372 5.800557 10.912226 23 6 0 2.015286 5.290121 10.393831 24 6 0 2.267875 5.364751 9.018332 25 6 0 1.329337 5.937672 8.175093 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173927 9.306743 1.963450 28 6 0 1.281477 9.742297 0.651784 29 6 0 0.308407 10.522350 0.047121 30 6 0 -0.810995 10.873872 0.793771 31 6 0 -0.916157 10.437340 2.103753 32 1 0 3.982972 11.823845 6.155274 33 1 0 0.886161 12.564614 3.479432 34 1 0 0.931535 8.013624 5.323169 35 1 0 -2.212462 8.963236 4.133951 36 1 0 -2.731951 7.071850 8.951961 37 1 0 -1.024040 6.787058 10.479754 38 1 0 0.627621 5.751969 11.979090 39 1 0 3.196225 4.971213 8.618316 40 1 0 1.519967 5.990393 7.109045 41 1 0 1.954608 8.701575 2.407150 42 1 0 0.428273 10.844588 -0.981051 43 1 0 -1.604695 11.481729 0.373489 44 1 0 -0.937375 11.088961 4.820663 45 1 0 -0.265811 10.108333 6.137467 46 1 0 -0.463418 6.500623 3.634177 47 1 0 -2.239528 6.496790 3.633181 48 1 0 -1.354694 7.415221 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430695 3.905889 5.599210 2.832125 0.000000 6 N 5.895808 5.203394 6.231918 3.088018 1.348193 7 N 7.617031 5.371833 5.632135 4.460013 2.190068 8 N 2.554162 5.259353 7.416518 2.774402 4.358377 9 N 9.345095 12.691298 13.177728 9.032528 10.149292 10 C 7.181377 5.875943 6.198254 4.045356 2.079052 11 C 6.595177 4.062781 5.212980 3.771576 1.346074 12 C 4.082165 3.014663 5.819409 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875669 2.435815 3.841293 15 C 3.714191 3.809620 5.599395 2.948156 5.045915 16 C 1.736539 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320674 9.527833 4.987853 5.903052 18 C 2.541483 6.340436 8.785207 4.086974 5.318442 19 C 8.186118 11.573869 12.274891 7.997620 9.148214 20 C 3.980877 7.626936 9.489132 4.766857 6.027175 21 C 4.697981 8.715923 10.844394 6.089924 7.023112 22 C 6.071661 9.943291 11.644667 6.977590 7.933012 23 C 6.761599 10.213894 11.231653 6.782809 7.978622 24 C 6.292323 9.306442 9.928591 5.624362 7.115322 25 C 4.977393 7.985384 8.986788 4.485526 6.090932 26 C 5.255761 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027823 4.680057 29 C 7.827124 3.615584 2.348804 4.939848 5.159409 30 C 6.910548 2.342822 3.606040 4.791376 4.727201 31 C 5.590324 1.354131 4.064713 3.680789 3.696749 32 H 7.958655 6.951029 6.861243 4.774660 3.120917 33 H 6.794844 3.464476 4.972714 4.250347 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190016 35 H 2.837853 2.280416 6.220946 3.353738 4.118997 36 H 2.449669 7.229994 10.607333 6.051929 6.827105 37 H 4.422243 8.722975 11.369983 6.590885 7.274524 38 H 6.770291 10.805755 12.693022 7.999800 8.783497 39 H 7.118047 9.749383 9.771583 5.811513 7.442725 40 H 4.918928 7.365157 7.976896 3.632608 5.589664 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861002 4.504017 2.591438 5.983623 6.128567 43 H 7.348251 2.553651 4.506439 5.760762 5.460254 44 H 4.157635 2.309340 6.128251 3.357542 2.073989 45 H 3.482612 3.832949 6.766295 2.730796 2.038834 46 H 4.209657 4.649938 5.476893 2.607622 5.160694 47 H 3.466761 4.391341 6.574080 3.932589 5.952672 48 H 4.608267 3.474725 4.879403 3.345550 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407450 6.399598 0.000000 9 N 9.147766 11.213737 7.629165 0.000000 10 C 1.320563 1.357126 5.695738 9.899204 0.000000 11 C 2.202454 1.319406 5.645933 11.307588 2.083457 12 C 2.425764 3.598468 3.370366 10.045696 3.464658 13 C 3.299298 4.400736 2.971881 10.016483 4.284943 14 C 4.597964 5.887666 2.477623 10.048623 5.715031 15 C 5.727991 6.915272 3.170480 10.356412 6.766445 16 C 4.681943 6.409822 1.303353 8.889253 5.953005 17 C 5.983628 8.011757 2.305145 7.757166 7.300071 18 C 5.197024 7.331404 1.377311 6.860092 6.498356 19 C 8.210827 10.337950 6.484091 1.162016 9.048382 20 C 5.583638 7.822398 2.460840 5.391210 6.796480 21 C 6.493453 8.751366 3.730162 4.830019 7.663102 22 C 7.220341 9.469323 4.874548 3.508034 8.277819 23 C 7.151551 9.348809 5.086615 2.591456 8.110717 24 C 6.331514 8.480380 4.247783 3.510868 7.290603 25 C 5.495787 7.678244 2.867032 4.833140 6.592568 26 C 4.047798 4.375077 4.429343 11.356319 4.673520 27 C 4.426997 4.466425 5.190007 11.531328 4.796119 28 C 5.519063 5.054722 6.539372 12.847351 5.656075 29 C 6.211265 5.533489 7.210300 13.932694 6.339043 30 C 5.947883 5.455644 6.688419 13.798165 6.246266 31 C 4.934775 4.898440 5.362025 12.575455 5.464416 32 H 2.099310 2.149225 6.308742 9.585620 1.081598 33 H 3.231160 2.146963 6.147778 12.257576 3.143788 34 H 3.198250 4.959856 1.940036 8.170487 4.321215 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850766 8.902070 3.348495 7.711346 8.151824 37 H 6.858261 9.078447 4.070717 5.633920 8.056168 38 H 8.050612 10.283092 5.833968 3.487420 9.077158 39 H 6.597264 8.623190 4.888289 3.493157 7.431710 40 H 5.087804 7.157521 2.517924 5.648651 6.159739 41 H 4.208774 4.508560 4.934874 10.726433 4.582084 42 H 7.160703 6.261819 8.283992 14.935700 7.167752 43 H 6.743654 6.137931 7.447230 14.707748 7.019587 44 H 3.253562 3.964676 4.090117 10.980788 4.115315 45 H 2.502578 4.182253 2.757484 9.223701 3.735548 46 H 5.619886 6.927983 2.987942 9.629830 6.637203 47 H 6.623554 7.908473 3.466883 10.530173 7.726161 48 H 6.082406 6.931892 4.177894 11.320042 6.979330 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200639 4.781529 4.814412 3.912116 4.671189 18 C 6.653075 4.379665 4.269476 3.668593 4.344504 19 C 10.345575 8.967803 8.932331 8.917769 9.256025 20 C 7.362028 5.360787 5.283602 4.931353 5.474617 21 C 8.355217 6.404928 6.529025 6.143690 6.764602 22 C 9.231558 7.485493 7.596222 7.341411 7.878847 23 C 9.227467 7.676945 7.631443 7.540366 7.927114 24 C 8.336135 6.830750 6.599263 6.595193 6.865331 25 C 7.360787 5.630806 5.342881 5.233301 5.556214 26 C 3.298544 2.513518 1.523521 2.534446 2.996440 27 C 3.697013 3.578312 2.531584 3.620624 3.664305 28 C 4.367183 4.718798 3.806458 4.768362 4.659542 29 C 4.692718 5.077796 4.349494 5.121801 5.099158 30 C 4.379334 4.391189 3.847979 4.419979 4.640406 31 C 3.689189 3.108520 2.562030 3.122545 3.617474 32 H 3.127793 4.450581 5.212157 6.616900 7.616002 33 H 1.081251 2.861440 3.567822 4.866344 5.897124 34 H 4.331508 2.644311 1.922164 2.491939 3.088020 35 H 4.919495 2.741595 2.168124 1.093890 2.155003 36 H 8.121486 5.739913 5.873739 4.948482 5.670680 37 H 8.602693 6.557155 6.819691 6.309594 7.042940 38 H 10.072296 8.348289 8.559048 8.273623 8.858614 39 H 8.581107 7.288057 6.941266 7.071716 7.207650 40 H 6.804869 5.139560 4.623176 4.606741 4.782833 41 H 3.967104 3.815767 2.721548 3.861044 3.816139 42 H 5.525350 6.125503 5.433292 6.173159 6.064322 43 H 5.038026 5.072266 4.697019 5.094321 5.353672 44 H 2.734472 1.091648 2.187360 2.820473 4.229289 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042057 4.213963 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171984 1.093121 48 H 5.861900 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719912 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451532 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941109 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241377 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125651 8.527966 7.909055 11.876574 8.756628 29 C 6.573433 8.982763 8.551637 12.922252 9.550057 30 C 5.866977 8.208799 7.960309 12.737006 9.094014 31 C 4.524784 6.846644 6.606911 11.493844 7.764302 32 H 6.732511 7.888361 6.999157 8.828247 7.084291 33 H 5.726786 7.628282 7.211463 11.266647 8.067326 34 H 2.451104 4.200380 3.185383 7.108879 3.792865 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603449 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864513 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593830 2.150248 41 H 4.889460 7.136066 6.280206 9.778163 6.913795 42 H 7.638219 10.049856 9.628576 13.940958 10.620975 43 H 6.510791 8.766363 8.659657 13.628459 9.868003 44 H 3.388301 5.143707 5.011405 9.887127 6.131578 45 H 2.546026 3.913085 3.528338 8.131799 4.476686 46 H 2.764295 4.797987 4.187319 8.566615 5.081695 47 H 2.690423 4.481696 4.391621 9.421616 5.574944 48 H 3.434131 5.704591 5.400961 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037593 9.080598 9.038034 7.930064 6.717725 27 C 8.707723 9.617747 9.376164 8.155205 7.068190 28 C 10.090592 11.001336 10.736285 9.493946 8.430756 29 C 10.847248 11.857693 11.719388 10.531997 9.387519 30 C 10.325622 11.435613 11.459812 10.366931 9.134058 31 C 8.970770 10.104161 10.188847 9.147711 7.883554 32 H 7.856347 8.302387 8.032852 7.270389 6.765242 33 H 9.090406 10.050056 10.099608 9.188393 8.134003 34 H 5.120946 6.012343 5.856927 4.738836 3.549831 35 H 6.800445 8.070158 8.399507 7.541862 6.166783 36 H 2.929410 4.249296 5.271603 5.283640 4.287650 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057899 8.684974 7.412170 6.426453 42 H 11.924948 12.924539 12.757690 11.549910 10.427115 43 H 11.052800 12.215036 12.322642 11.275971 10.010502 44 H 7.097347 8.255513 8.567668 7.788493 6.551791 45 H 5.418689 6.521392 6.821671 6.100862 4.908242 46 H 6.437715 7.422973 7.300836 6.143232 4.914348 47 H 6.771942 7.925520 8.078729 7.113230 5.803307 48 H 7.827887 8.929390 8.929061 7.816115 6.534955 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638965 6.474513 7.246092 7.254674 33 H 3.121886 3.604821 4.014641 4.035518 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295113 8.312034 9.598533 10.022270 9.203342 37 H 8.338218 9.149169 10.518452 11.160987 10.515023 38 H 10.059375 10.641800 12.027390 12.854194 12.386076 39 H 8.155161 8.195959 9.481304 10.612257 10.588801 40 H 5.896994 6.131482 7.471940 8.478047 8.316517 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320584 3.653290 4.737908 5.443984 5.226282 47 H 4.006246 4.726046 5.640879 5.962963 5.409418 48 H 2.663620 3.188240 3.928232 4.239074 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951914 4.910492 0.000000 35 H 2.824021 7.117038 4.795809 3.492952 0.000000 36 H 7.843569 8.688677 8.556271 5.241774 5.201964 37 H 9.137482 8.315078 9.275426 5.649700 6.813025 38 H 11.038941 9.057754 10.896016 7.036244 8.940051 39 H 9.446150 7.324215 9.455382 5.024250 8.080821 40 H 7.124815 6.403534 7.536324 2.762078 5.623167 41 H 3.368415 5.283112 4.149028 3.165931 4.518271 42 H 3.389596 8.032557 4.802506 6.928984 6.056089 43 H 2.135099 8.047863 4.126001 6.554353 4.566537 44 H 2.794040 5.150831 2.702173 3.633597 2.572183 45 H 4.099030 4.582080 3.798092 2.546473 3.019069 46 H 4.247929 7.379906 6.214281 2.662285 3.061599 47 H 4.429265 8.570763 6.827302 3.900318 2.516914 48 H 3.068386 7.874460 5.718098 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309159 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815024 10.103618 7.350905 5.444928 42 H 11.085364 12.244297 13.926226 11.589044 9.497614 43 H 9.711226 11.158569 13.134053 11.550447 9.235042 44 H 6.035338 7.109091 9.065085 8.302750 6.104967 45 H 4.819072 5.519169 7.341709 6.673103 4.592428 46 H 5.809593 6.874465 8.449167 6.369751 4.033468 47 H 5.372391 6.959685 8.856042 7.531690 5.145082 48 H 6.701136 8.108010 9.919667 8.081813 5.695772 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514082 0.000000 45 H 4.563386 7.190072 6.074724 1.773866 0.000000 46 H 3.492367 6.400428 6.061849 4.762901 4.395575 47 H 4.894385 6.878346 5.989843 4.918713 4.817702 48 H 3.550521 5.137169 4.551638 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213452460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1979. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1979. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000077 -0.000001083 -0.000000759 2 9 -0.000000061 -0.000000204 -0.000000134 3 9 0.000000931 0.000001384 0.000000576 4 8 0.000000234 0.000000330 0.000000160 5 7 -0.000000721 0.000000105 0.000000655 6 7 -0.000000713 0.000000434 0.000000734 7 7 -0.000000786 0.000000666 0.000001289 8 7 0.000000126 -0.000000348 -0.000000425 9 7 -0.000000291 -0.000000073 0.000000041 10 6 -0.000000881 0.000000805 0.000000946 11 6 -0.000000634 0.000000571 0.000000791 12 6 -0.000000419 -0.000000054 0.000000193 13 6 0.000000126 0.000000037 0.000000030 14 6 0.000000284 -0.000000266 -0.000000378 15 6 0.000000794 -0.000000128 -0.000000572 16 6 0.000000083 -0.000000524 -0.000000495 17 6 -0.000000311 -0.000001047 -0.000000716 18 6 -0.000000183 -0.000000654 -0.000000472 19 6 -0.000000170 -0.000000230 0.000000025 20 6 -0.000000144 -0.000000555 -0.000000309 21 6 -0.000000435 -0.000000827 -0.000000361 22 6 -0.000000463 -0.000000708 -0.000000331 23 6 -0.000000205 -0.000000313 -0.000000123 24 6 0.000000100 -0.000000039 -0.000000056 25 6 0.000000152 -0.000000167 -0.000000231 26 6 0.000000270 0.000000369 0.000000113 27 6 0.000000553 0.000000752 0.000000283 28 6 0.000000725 0.000000978 0.000000379 29 6 0.000000617 0.000000829 0.000000304 30 6 0.000000383 0.000000411 0.000000109 31 6 0.000000229 0.000000184 0.000000002 32 1 -0.000001071 0.000000846 0.000001267 33 1 -0.000000692 0.000000462 0.000000676 34 1 0.000000170 0.000000198 0.000000032 35 1 0.000000161 -0.000000466 -0.000000479 36 1 -0.000000336 -0.000001347 -0.000000894 37 1 -0.000000609 -0.000001130 -0.000000570 38 1 -0.000000662 -0.000000927 -0.000000360 39 1 0.000000275 0.000000272 0.000000059 40 1 0.000000313 0.000000073 -0.000000165 41 1 0.000000607 0.000000893 0.000000376 42 1 0.000000763 0.000001010 0.000000375 43 1 0.000000303 0.000000270 0.000000042 44 1 -0.000000562 -0.000000219 0.000000098 45 1 -0.000000577 -0.000000266 0.000000144 46 1 0.000000932 0.000000065 -0.000000478 47 1 0.000000925 -0.000000395 -0.000000858 48 1 0.000000947 0.000000025 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001384 RMS 0.000000560 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 0.000000024 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 19 103 DE= 2.09D-11 DEPred=-4.60D-11 R=-4.55D-01 Trust test=-4.55D-01 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 -1 Eigenvalues --- 0.00225 0.00248 0.00299 0.00358 0.00772 Eigenvalues --- 0.00919 0.00999 0.01380 0.01545 0.01655 Eigenvalues --- 0.01807 0.01890 0.02039 0.02076 0.02079 Eigenvalues --- 0.02139 0.02151 0.02182 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02245 Eigenvalues --- 0.02256 0.02265 0.02272 0.02315 0.02410 Eigenvalues --- 0.02453 0.02498 0.02784 0.03156 0.04467 Eigenvalues --- 0.04728 0.04865 0.05179 0.05449 0.05568 Eigenvalues --- 0.05622 0.06084 0.06521 0.06922 0.07343 Eigenvalues --- 0.07913 0.08337 0.08888 0.09634 0.12703 Eigenvalues --- 0.14944 0.15549 0.15807 0.15931 0.15981 Eigenvalues --- 0.15990 0.16002 0.16007 0.16009 0.16014 Eigenvalues --- 0.16048 0.16133 0.16158 0.16870 0.18831 Eigenvalues --- 0.19346 0.19820 0.21411 0.21812 0.21978 Eigenvalues --- 0.22255 0.22967 0.23024 0.23652 0.23768 Eigenvalues --- 0.23917 0.24589 0.24686 0.24923 0.24987 Eigenvalues --- 0.25091 0.25151 0.25403 0.25871 0.26766 Eigenvalues --- 0.28221 0.29375 0.30418 0.30625 0.32097 Eigenvalues --- 0.33299 0.33719 0.34297 0.34462 0.34531 Eigenvalues --- 0.34629 0.34724 0.34806 0.35302 0.35352 Eigenvalues --- 0.35424 0.35475 0.35485 0.35511 0.35547 Eigenvalues --- 0.35776 0.36001 0.36166 0.36262 0.37098 Eigenvalues --- 0.39116 0.39795 0.41235 0.42199 0.42551 Eigenvalues --- 0.43252 0.44478 0.45537 0.45621 0.46752 Eigenvalues --- 0.47006 0.47123 0.47528 0.47871 0.48082 Eigenvalues --- 0.48236 0.48754 0.49886 0.50806 0.51218 Eigenvalues --- 0.53078 0.53924 0.54884 0.56301 0.59545 Eigenvalues --- 0.63973 0.66240 1.26714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.47804968D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87786 0.12214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 -0.00000 0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 0.00000 -0.00000 2.53338 R5 2.64611 0.00000 -0.00000 0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 -0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 -0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 -0.00000 0.00000 2.72628 R10 2.49550 0.00000 -0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 -0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 0.00000 2.46298 R14 2.60274 0.00000 -0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 -0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 0.00000 2.93395 R19 2.06292 0.00000 -0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 0.00000 2.89665 R24 2.84023 0.00000 -0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 -0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R28 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 -0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 0.00000 2.64906 R34 2.64781 0.00000 -0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 0.00000 2.64850 R38 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 -0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 -0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 -0.00000 0.00000 2.61914 R48 2.62809 -0.00000 -0.00000 0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.006211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972958 6.685673 2 9 0 -2.018489 10.802734 2.800188 3 9 0 2.366568 9.395206 -0.054849 4 8 0 1.083372 8.432578 4.455565 5 7 0 1.115339 11.190444 5.099053 6 7 0 2.097017 10.918146 5.982109 7 7 0 2.730074 12.575620 4.579132 8 7 0 -0.484684 7.382128 6.489049 9 7 0 3.758521 4.215884 11.982159 10 6 0 3.039221 11.773520 5.629301 11 6 0 1.511169 12.175272 4.271196 12 6 0 -0.112703 10.433349 5.106642 13 6 0 -0.057035 9.194296 4.172750 14 6 0 -1.349043 8.335060 4.371640 15 6 0 -1.352186 7.108873 3.451826 16 6 0 -1.469128 7.889814 5.802132 17 6 0 -2.181899 7.279895 8.045552 18 6 0 -0.861543 7.036548 7.767930 19 6 0 2.977808 4.698304 11.269391 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111913 6.374156 10.061043 22 6 0 0.817371 5.800554 10.912226 23 6 0 2.015287 5.290124 10.393830 24 6 0 2.267878 5.364758 9.018332 25 6 0 1.329340 5.937677 8.175094 26 6 0 0.056483 9.651384 2.723854 27 6 0 1.173926 9.306742 1.963450 28 6 0 1.281476 9.742296 0.651783 29 6 0 0.308407 10.522349 0.047120 30 6 0 -0.810996 10.873872 0.793770 31 6 0 -0.916157 10.437340 2.103753 32 1 0 3.982972 11.823841 6.155280 33 1 0 0.886169 12.564610 3.479429 34 1 0 0.931534 8.013625 5.323169 35 1 0 -2.212462 8.963238 4.133952 36 1 0 -2.731952 7.071846 8.951960 37 1 0 -1.024044 6.787050 10.479753 38 1 0 0.627618 5.751963 11.979089 39 1 0 3.196230 4.971224 8.618317 40 1 0 1.519970 5.990402 7.109046 41 1 0 1.954606 8.701574 2.407149 42 1 0 0.428272 10.844587 -0.981052 43 1 0 -1.604695 11.481730 0.373489 44 1 0 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6.320676 9.527833 4.987854 5.903053 18 C 2.541483 6.340437 8.785206 4.086974 5.318441 19 C 8.186118 11.573869 12.274890 7.997619 9.148210 20 C 3.980877 7.626936 9.489132 4.766857 6.027173 21 C 4.697982 8.715925 10.844394 6.089925 7.023113 22 C 6.071661 9.943292 11.644667 6.977591 7.933012 23 C 6.761599 10.213894 11.231652 6.782808 7.978618 24 C 6.292323 9.306441 9.928589 5.624359 7.115315 25 C 4.977393 7.985383 8.986785 4.485524 6.090926 26 C 5.255762 2.374225 3.622611 2.353468 3.021830 27 C 6.417354 3.623484 2.346008 2.642537 3.658384 28 C 7.585749 4.077983 1.340607 4.027823 4.680058 29 C 7.827125 3.615584 2.348804 4.939848 5.159410 30 C 6.910549 2.342822 3.606040 4.791376 4.727203 31 C 5.590326 1.354131 4.064713 3.680789 3.696751 32 H 7.958655 6.951032 6.861249 4.774660 3.120917 33 H 6.794849 3.464479 4.972708 4.250343 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190014 35 H 2.837853 2.280416 6.220946 3.353738 4.118997 36 H 2.449669 7.229996 10.607333 6.051930 6.827107 37 H 4.422243 8.722978 11.369985 6.590888 7.274529 38 H 6.770292 10.805757 12.693023 7.999801 8.783498 39 H 7.118047 9.749380 9.771579 5.811509 7.442716 40 H 4.918928 7.365154 7.976893 3.632603 5.589654 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861003 4.504017 2.591438 5.983623 6.128569 43 H 7.348253 2.553651 4.506439 5.760762 5.460256 44 H 4.157640 2.309339 6.128250 3.357542 2.073989 45 H 3.482614 3.832948 6.766296 2.730797 2.038834 46 H 4.209656 4.649938 5.476892 2.607622 5.160694 47 H 3.466758 4.391340 6.574079 3.932590 5.952672 48 H 4.608266 3.474724 4.879403 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407447 6.399594 0.000000 9 N 9.147760 11.213728 7.629165 0.000000 10 C 1.320563 1.357126 5.695735 9.899195 0.000000 11 C 2.202454 1.319406 5.645930 11.307582 2.083457 12 C 2.425764 3.598468 3.370366 10.045695 3.464658 13 C 3.299299 4.400736 2.971881 10.016482 4.284943 14 C 4.597964 5.887665 2.477623 10.048623 5.715031 15 C 5.727991 6.915272 3.170481 10.356413 6.766445 16 C 4.681941 6.409821 1.303353 8.889253 5.953004 17 C 5.983627 8.011757 2.305145 7.757166 7.300071 18 C 5.197022 7.331403 1.377311 6.860092 6.498353 19 C 8.210821 10.337942 6.484091 1.162016 9.048374 20 C 5.583634 7.822394 2.460840 5.391210 6.796475 21 C 6.493452 8.751365 3.730162 4.830019 7.663101 22 C 7.220339 9.469320 4.874548 3.508034 8.277816 23 C 7.151546 9.348802 5.086616 2.591456 8.110710 24 C 6.331506 8.480369 4.247783 3.510868 7.290592 25 C 5.495778 7.678234 2.867031 4.833140 6.592558 26 C 4.047800 4.375077 4.429343 11.356318 4.673522 27 C 4.427001 4.466425 5.190007 11.531327 4.796122 28 C 5.519067 5.054724 6.539372 12.847350 5.656078 29 C 6.211269 5.533491 7.210300 13.932693 6.339047 30 C 5.947886 5.455647 6.688419 13.798164 6.246270 31 C 4.934778 4.898443 5.362025 12.575454 5.464419 32 H 2.099310 2.149225 6.308737 9.585609 1.081598 33 H 3.231160 2.146964 6.147777 12.257571 3.143788 34 H 3.198248 4.959852 1.940036 8.170486 4.321212 35 H 5.080252 6.138091 3.321386 10.944605 6.141167 36 H 6.850765 8.902072 3.348495 7.711347 8.151824 37 H 6.858263 9.078451 4.070718 5.633920 8.056170 38 H 8.050612 10.283092 5.833969 3.487420 9.077157 39 H 6.597253 8.623175 4.888289 3.493157 7.431696 40 H 5.087792 7.157508 2.517924 5.648651 6.159726 41 H 4.208777 4.508558 4.934874 10.726432 4.582086 42 H 7.160707 6.261822 8.283992 14.935699 7.167757 43 H 6.743657 6.137936 7.447230 14.707747 7.019591 44 H 3.253562 3.964677 4.090118 10.980788 4.115315 45 H 2.502577 4.182253 2.757483 9.223701 3.735548 46 H 5.619886 6.927981 2.987943 9.629832 6.637202 47 H 6.623554 7.908473 3.466884 10.530175 7.726161 48 H 6.082408 6.931892 4.177895 11.320043 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520032 1.502987 2.479412 17 C 7.200642 4.781531 4.814413 3.912116 4.671188 18 C 6.653074 4.379666 4.269476 3.668593 4.344505 19 C 10.345570 8.967802 8.932330 8.917769 9.256026 20 C 7.362026 5.360788 5.283602 4.931353 5.474617 21 C 8.355218 6.404931 6.529027 6.143691 6.764602 22 C 9.231558 7.485495 7.596223 7.341412 7.878848 23 C 9.227462 7.676944 7.631443 7.540367 7.927115 24 C 8.336127 6.830747 6.599261 6.595192 6.865333 25 C 7.360779 5.630803 5.342879 5.233301 5.556216 26 C 3.298544 2.513518 1.523521 2.534446 2.996440 27 C 3.697011 3.578312 2.531584 3.620624 3.664305 28 C 4.367183 4.718798 3.806458 4.768362 4.659541 29 C 4.692719 5.077796 4.349494 5.121801 5.099157 30 C 4.379336 4.391188 3.847979 4.419979 4.640405 31 C 3.689191 3.108520 2.562031 3.122545 3.617473 32 H 3.127792 4.450581 5.212158 6.616899 7.616002 33 H 1.081251 2.861440 3.567820 4.866344 5.897122 34 H 4.331504 2.644311 1.922164 2.491939 3.088021 35 H 4.919495 2.741595 2.168124 1.093890 2.155003 36 H 8.121489 5.739916 5.873740 4.948482 5.670679 37 H 8.602698 6.557160 6.819693 6.309596 7.042940 38 H 10.072297 8.348292 8.559049 8.273624 8.858614 39 H 8.581095 7.288052 6.941263 7.071715 7.207653 40 H 6.804858 5.139555 4.623172 4.606740 4.782836 41 H 3.967101 3.815767 2.721548 3.861044 3.816139 42 H 5.525351 6.125503 5.433292 6.173159 6.064321 43 H 5.038029 5.072266 4.697019 5.094321 5.353671 44 H 2.734473 1.091648 2.187360 2.820474 4.229290 45 H 3.303462 1.091639 2.176962 2.726909 4.170089 46 H 6.042055 4.213963 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241378 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556593 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756628 29 C 6.573433 8.982764 8.551637 12.922251 9.550057 30 C 5.866978 8.208800 7.960309 12.737005 9.094015 31 C 4.524784 6.846645 6.606911 11.493843 7.764302 32 H 6.732509 7.888360 6.999153 8.828236 7.084285 33 H 5.726787 7.628285 7.211463 11.266642 8.067324 34 H 2.451104 4.200380 3.185383 7.108878 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826420 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280206 9.778161 6.913795 42 H 7.638219 10.049856 9.628576 13.940957 10.620975 43 H 6.510791 8.766364 8.659658 13.628459 9.868003 44 H 3.388303 5.143711 5.011408 9.887127 6.131579 45 H 2.546026 3.913087 3.528339 8.131799 4.476687 46 H 2.764295 4.797987 4.187320 8.566617 5.081697 47 H 2.690423 4.481695 4.391621 9.421617 5.574944 48 H 3.434131 5.704590 5.400961 10.235589 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037595 9.080599 9.038033 7.930062 6.717723 27 C 8.707724 9.617748 9.376163 8.155203 7.068187 28 C 10.090593 11.001336 10.736284 9.493944 8.430754 29 C 10.847249 11.857694 11.719387 10.531995 9.387517 30 C 10.325624 11.435614 11.459811 10.366929 9.134057 31 C 8.970772 10.104162 10.188846 9.147709 7.883553 32 H 7.856344 8.302382 8.032842 7.270376 6.765230 33 H 9.090408 10.050057 10.099604 9.188385 8.133996 34 H 5.120946 6.012343 5.856927 4.738834 3.549829 35 H 6.800446 8.070158 8.399507 7.541862 6.166782 36 H 2.929410 4.249297 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262534 9.057900 8.684973 7.412167 6.426451 42 H 11.924949 12.924539 12.757689 11.549907 10.427113 43 H 11.052801 12.215037 12.322642 11.275969 10.010500 44 H 7.097351 8.255517 8.567669 7.788492 6.551790 45 H 5.418692 6.521394 6.821672 6.100860 4.908240 46 H 6.437715 7.422974 7.300838 6.143234 4.914350 47 H 6.771942 7.925520 8.078731 7.113233 5.803310 48 H 7.827887 8.929391 8.929062 7.816117 6.534957 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649033 5.638969 6.474518 7.246097 7.254678 33 H 3.121884 3.604816 4.014636 4.035515 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048544 4.095296 36 H 7.295114 8.312034 9.598533 10.022271 9.203343 37 H 8.338220 9.149171 10.518454 11.160990 10.515025 38 H 10.059376 10.641801 12.027391 12.854196 12.386077 39 H 8.155158 8.195955 9.481301 10.612253 10.588798 40 H 5.896990 6.131478 7.471936 8.478044 8.316513 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974613 4.910840 4.965854 4.034611 45 H 3.459109 4.487517 5.711463 6.131350 5.425713 46 H 3.320583 3.653289 4.737907 5.443983 5.226281 47 H 4.006246 4.726045 5.640879 5.962963 5.409418 48 H 2.663620 3.188240 3.928232 4.239073 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506821 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951912 4.910488 0.000000 35 H 2.824021 7.117038 4.795810 3.492952 0.000000 36 H 7.843571 8.688676 8.556275 5.241774 5.201964 37 H 9.137485 8.315079 9.275432 5.649701 6.813026 38 H 11.038943 9.057751 10.896018 7.036245 8.940051 39 H 9.446147 7.324198 9.455371 5.024246 8.080820 40 H 7.124811 6.403519 7.536314 2.762073 5.623166 41 H 3.368415 5.283115 4.149023 3.165931 4.518271 42 H 3.389596 8.032563 4.802503 6.928984 6.056089 43 H 2.135099 8.047868 4.126003 6.554353 4.566537 44 H 2.794039 5.150831 2.702174 3.633597 2.572183 45 H 4.099029 4.582079 3.798093 2.546473 3.019067 46 H 4.247929 7.379906 6.214278 2.662286 3.061599 47 H 4.429265 8.570762 6.827302 3.900319 2.516914 48 H 3.068385 7.874461 5.718096 3.756732 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309158 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815026 10.103619 7.350901 5.444924 42 H 11.085365 12.244300 13.926227 11.589041 9.497610 43 H 9.711228 11.158572 13.134055 11.550444 9.235039 44 H 6.035343 7.109098 9.065090 8.302746 6.104963 45 H 4.819075 5.519175 7.341712 6.673100 4.592424 46 H 5.809592 6.874465 8.449168 6.369754 4.033471 47 H 5.372389 6.959683 8.856042 7.531694 5.145086 48 H 6.701135 8.108010 9.919668 8.081815 5.695774 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965281 4.514080 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492367 6.400426 6.061848 4.762901 4.395576 47 H 4.894384 6.878346 5.989843 4.918714 4.817701 48 H 3.550521 5.137169 4.551637 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213522741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3277 3016. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2071 1015. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 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 -0.000000103 -0.000001053 -0.000000768 2 9 -0.000000070 -0.000000206 -0.000000141 3 9 0.000000942 0.000001389 0.000000572 4 8 0.000000205 0.000000333 0.000000194 5 7 -0.000000583 0.000000013 0.000000840 6 7 -0.000000705 0.000000456 0.000000574 7 7 -0.000000662 0.000000782 0.000001310 8 7 0.000000058 -0.000000353 -0.000000504 9 7 -0.000000295 -0.000000087 0.000000041 10 6 -0.000001021 0.000000680 0.000000998 11 6 -0.000000793 0.000000557 0.000000763 12 6 -0.000000399 -0.000000016 0.000000205 13 6 0.000000143 0.000000045 0.000000035 14 6 0.000000264 -0.000000286 -0.000000363 15 6 0.000000811 -0.000000139 -0.000000573 16 6 0.000000177 -0.000000571 -0.000000406 17 6 -0.000000326 -0.000001019 -0.000000710 18 6 -0.000000165 -0.000000625 -0.000000563 19 6 -0.000000428 -0.000000062 -0.000000212 20 6 -0.000000130 -0.000000558 -0.000000286 21 6 -0.000000378 -0.000000831 -0.000000249 22 6 -0.000000222 -0.000000781 -0.000000406 23 6 -0.000000164 -0.000000344 -0.000000050 24 6 0.000000055 -0.000000091 0.000000176 25 6 0.000000249 -0.000000247 -0.000000244 26 6 0.000000285 0.000000353 0.000000127 27 6 0.000000551 0.000000749 0.000000304 28 6 0.000000735 0.000000967 0.000000391 29 6 0.000000621 0.000000837 0.000000288 30 6 0.000000364 0.000000417 0.000000108 31 6 0.000000240 0.000000173 0.000000007 32 1 -0.000001044 0.000000853 0.000001262 33 1 -0.000000727 0.000000504 0.000000639 34 1 0.000000183 0.000000206 -0.000000008 35 1 0.000000158 -0.000000474 -0.000000481 36 1 -0.000000350 -0.000001348 -0.000000856 37 1 -0.000000621 -0.000001094 -0.000000579 38 1 -0.000000669 -0.000000888 -0.000000424 39 1 0.000000202 0.000000277 0.000000048 40 1 0.000000284 0.000000061 -0.000000163 41 1 0.000000599 0.000000904 0.000000370 42 1 0.000000764 0.000001014 0.000000368 43 1 0.000000297 0.000000270 0.000000038 44 1 -0.000000561 -0.000000226 0.000000109 45 1 -0.000000560 -0.000000245 0.000000098 46 1 0.000000916 0.000000075 -0.000000481 47 1 0.000000926 -0.000000396 -0.000000862 48 1 0.000000947 0.000000022 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000561 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 0.000000058 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 19 104 DE= 1.18D-11 DEPred=-1.01D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 1 Eigenvalues --- 0.00236 0.00267 0.00324 0.00374 0.00775 Eigenvalues --- 0.00932 0.00990 0.01401 0.01527 0.01661 Eigenvalues --- 0.01807 0.01890 0.02038 0.02078 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02195 Eigenvalues --- 0.02207 0.02213 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02315 0.02402 Eigenvalues --- 0.02472 0.02508 0.02780 0.03168 0.04489 Eigenvalues --- 0.04725 0.04940 0.05181 0.05438 0.05570 Eigenvalues --- 0.05622 0.06052 0.06506 0.06900 0.07147 Eigenvalues --- 0.07827 0.08325 0.08889 0.09640 0.12686 Eigenvalues --- 0.14896 0.15510 0.15814 0.15934 0.15978 Eigenvalues --- 0.15988 0.16003 0.16007 0.16008 0.16015 Eigenvalues --- 0.16049 0.16129 0.16154 0.16868 0.18817 Eigenvalues --- 0.19361 0.19684 0.21402 0.21956 0.22095 Eigenvalues --- 0.22393 0.22983 0.23028 0.23673 0.23768 Eigenvalues --- 0.23932 0.24552 0.24681 0.24914 0.24975 Eigenvalues --- 0.25084 0.25199 0.25386 0.25874 0.26775 Eigenvalues --- 0.28190 0.29379 0.30396 0.30640 0.31910 Eigenvalues --- 0.33292 0.33812 0.34331 0.34461 0.34541 Eigenvalues --- 0.34623 0.34728 0.34805 0.35275 0.35348 Eigenvalues --- 0.35424 0.35479 0.35485 0.35513 0.35551 Eigenvalues --- 0.35767 0.36001 0.36193 0.36244 0.37112 Eigenvalues --- 0.39116 0.39820 0.41011 0.41971 0.42573 Eigenvalues --- 0.43404 0.44500 0.45553 0.45877 0.46828 Eigenvalues --- 0.46986 0.47100 0.47514 0.47812 0.47973 Eigenvalues --- 0.48223 0.48772 0.49867 0.50561 0.51155 Eigenvalues --- 0.53154 0.53948 0.54895 0.56298 0.59517 Eigenvalues --- 0.63940 0.66528 1.26755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.30507610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36307474D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77603 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 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-0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.316403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961768 7.972974 6.685675 2 9 0 -2.018491 10.802721 2.800187 3 9 0 2.366582 9.395226 -0.054844 4 8 0 1.083381 8.432581 4.455567 5 7 0 1.115327 11.190454 5.099051 6 7 0 2.097019 10.918156 5.982089 7 7 0 2.730032 12.575667 4.579136 8 7 0 -0.484680 7.382116 6.489045 9 7 0 3.758502 4.215848 11.982159 10 6 0 3.039204 11.773552 5.629286 11 6 0 1.511131 12.175305 4.271207 12 6 0 -0.112707 10.433345 5.106644 13 6 0 -0.057029 9.194293 4.172751 14 6 0 -1.349034 8.335050 4.371636 15 6 0 -1.352163 7.108861 3.451825 16 6 0 -1.469121 7.889808 5.802129 17 6 0 -2.181890 7.279911 8.045556 18 6 0 -0.861538 7.036549 7.767930 19 6 0 2.977793 4.698276 11.269391 20 6 0 0.125557 6.445497 8.681324 21 6 0 -0.111886 6.374209 10.061050 22 6 0 0.817393 5.800599 10.912233 23 6 0 2.015277 5.290104 10.393830 24 6 0 2.267844 5.364682 9.018325 25 6 0 1.329311 5.937609 8.175086 26 6 0 0.056489 9.651384 2.723855 27 6 0 1.173936 9.306751 1.963453 28 6 0 1.281485 9.742307 0.651787 29 6 0 0.308412 10.522354 0.047123 30 6 0 -0.810994 10.873869 0.793771 31 6 0 -0.916155 10.437335 2.103753 32 1 0 3.982962 11.823878 6.155255 33 1 0 0.886115 12.564646 3.479454 34 1 0 0.931544 8.013624 5.323168 35 1 0 -2.212456 8.963221 4.133942 36 1 0 -2.731941 7.071870 8.951967 37 1 0 -1.023992 6.787157 10.479763 38 1 0 0.627661 5.752053 11.979102 39 1 0 3.196172 4.971097 8.618304 40 1 0 1.519922 5.990291 7.109032 41 1 0 1.954619 8.701587 2.407153 42 1 0 0.428277 10.844594 -0.981049 43 1 0 -1.604697 11.481722 0.373489 44 1 0 -0.937385 11.088950 4.820666 45 1 0 -0.265810 10.108328 6.137469 46 1 0 -0.463397 6.500616 3.634184 47 1 0 -2.239507 6.496777 3.633175 48 1 0 -1.354666 7.415208 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898393 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641966 4.240218 4.787180 0.000000 5 N 5.430678 3.905883 5.599206 2.832129 0.000000 6 N 5.895800 5.203388 6.231897 3.088012 1.348192 7 N 7.617013 5.371822 5.632146 4.460033 2.190068 8 N 2.554162 5.259352 7.416521 2.774405 4.358388 9 N 9.345093 12.691302 13.177740 9.032535 10.149319 10 C 7.181366 5.875934 6.198241 4.045362 2.079052 11 C 6.595154 4.062772 5.212999 3.771597 1.346074 12 C 4.082146 3.014663 5.819409 2.420244 1.442685 13 C 4.030374 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714203 3.809623 5.599397 2.948153 5.045915 16 C 1.736538 4.218829 7.161217 2.936511 4.250642 17 C 1.714008 6.320663 9.527835 4.987852 5.903040 18 C 2.541483 6.340430 8.785209 4.086974 5.318443 19 C 8.186116 11.573872 12.274902 7.997627 9.148238 20 C 3.980876 7.626933 9.489137 4.766860 6.027184 21 C 4.697982 8.715904 10.844384 6.089910 7.023084 22 C 6.071661 9.943276 11.644660 6.977580 7.932994 23 C 6.761597 10.213895 11.231662 6.782814 7.978643 24 C 6.292320 9.306459 9.928616 5.624386 7.115380 25 C 4.977390 7.985401 8.986812 4.485553 6.090990 26 C 5.255755 2.374225 3.622611 2.353468 3.021825 27 C 6.417351 3.623484 2.346008 2.642538 3.658380 28 C 7.585746 4.077983 1.340607 4.027824 4.680053 29 C 7.827119 3.615584 2.348804 4.939849 5.159403 30 C 6.910539 2.342822 3.606040 4.791377 4.727195 31 C 5.590314 1.354131 4.064713 3.680789 3.696744 32 H 7.958648 6.951019 6.861222 4.774663 3.120917 33 H 6.794814 3.464465 4.972753 4.250373 2.136360 34 H 4.125040 4.779874 5.735083 0.975352 3.190024 35 H 2.837851 2.280413 6.220943 3.353738 4.118997 36 H 2.449671 7.229983 10.607335 6.051927 6.827091 37 H 4.422244 8.722939 11.369959 6.590856 7.274461 38 H 6.770292 10.805732 12.693006 7.999781 8.783458 39 H 7.118044 9.749412 9.771624 5.811552 7.442813 40 H 4.918923 7.365187 7.976937 3.632661 5.589760 41 H 6.558010 4.511634 2.590806 2.242191 3.761008 42 H 8.860997 4.504018 2.591438 5.983624 6.128561 43 H 7.348241 2.553650 4.506439 5.760762 5.460247 44 H 4.157607 2.309340 6.128254 3.357542 2.073988 45 H 3.482593 3.832951 6.766294 2.730794 2.038835 46 H 4.209667 4.649943 5.476904 2.607620 5.160697 47 H 3.466782 4.391340 6.574081 3.932588 5.952672 48 H 4.608280 3.474732 4.879400 3.345543 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407465 6.399617 0.000000 9 N 9.147803 11.213789 7.629164 0.000000 10 C 1.320563 1.357126 5.695758 9.899256 0.000000 11 C 2.202454 1.319406 5.645947 11.307626 2.083457 12 C 2.425765 3.598468 3.370370 10.045707 3.464658 13 C 3.299292 4.400744 2.971883 10.016489 4.284943 14 C 4.597964 5.887671 2.477622 10.048621 5.715034 15 C 5.727986 6.915281 3.170473 10.356400 6.766446 16 C 4.681947 6.409826 1.303353 8.889252 5.953011 17 C 5.983626 8.011746 2.305146 7.757163 7.300069 18 C 5.197033 7.331412 1.377311 6.860091 6.498368 19 C 8.210861 10.337997 6.484090 1.162016 9.048430 20 C 5.583656 7.822418 2.460840 5.391209 6.796503 21 C 6.493431 8.751341 3.730158 4.830019 7.663081 22 C 7.220329 9.469311 4.874544 3.508033 8.277810 23 C 7.151581 9.348849 5.086615 2.591456 8.110759 24 C 6.331587 8.480467 4.247786 3.510868 7.290693 25 C 5.495858 7.678326 2.867036 4.833139 6.592652 26 C 4.047785 4.375080 4.429345 11.356326 4.673512 27 C 4.426980 4.466436 5.190010 11.531338 4.796110 28 C 5.519043 5.054729 6.539375 12.847361 5.656062 29 C 6.211248 5.533487 7.210301 13.932703 6.339028 30 C 5.947869 5.455637 6.688420 13.798172 6.246252 31 C 4.934764 4.898435 5.362025 12.575461 5.464406 32 H 2.099309 2.149225 6.308763 9.585683 1.081598 33 H 3.231161 2.146964 6.147790 12.257611 3.143788 34 H 3.198252 4.959877 1.940041 8.170493 4.321227 35 H 5.080255 6.138090 3.321387 10.944606 6.141169 36 H 6.850762 8.902055 3.348495 7.711340 8.151818 37 H 6.858202 9.078378 4.070709 5.633921 8.056105 38 H 8.050578 10.283053 5.833964 3.487420 9.077123 39 H 6.597369 8.623320 4.888295 3.493156 7.431841 40 H 5.087917 7.157647 2.517933 5.648651 6.159868 41 H 4.208756 4.508577 4.934879 10.726444 4.582078 42 H 7.160684 6.261816 8.283993 14.935710 7.167735 43 H 6.743641 6.137920 7.447229 14.707754 7.019572 44 H 3.253565 3.964671 4.090116 10.980795 4.115314 45 H 2.502583 4.182252 2.757488 9.223709 3.735551 46 H 5.619880 6.927999 2.987930 9.629812 6.637207 47 H 6.623553 7.908481 3.466877 10.530160 7.726164 48 H 6.082396 6.931898 4.177887 11.320028 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369755 1.552580 0.000000 14 C 4.789382 2.543931 1.564331 0.000000 15 C 5.876963 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965323 2.520031 1.502987 2.479412 17 C 7.200624 4.781513 4.814407 3.912117 4.671196 18 C 6.653077 4.379659 4.269474 3.668592 4.344503 19 C 10.345610 8.967812 8.932336 8.917767 9.256013 20 C 7.362041 5.360787 5.283602 4.931352 5.474612 21 C 8.355189 6.404899 6.529009 6.143685 6.764604 22 C 9.231542 7.485472 7.596209 7.341407 7.878846 23 C 9.227495 7.676952 7.631447 7.540365 7.927104 24 C 8.336206 6.830785 6.599284 6.595196 6.865314 25 C 7.360854 5.630843 5.342903 5.233305 5.556197 26 C 3.298554 2.513518 1.523522 2.534446 2.996442 27 C 3.697030 3.578312 2.531584 3.620625 3.664307 28 C 4.367198 4.718798 3.806459 4.768363 4.659544 29 C 4.692725 5.077796 4.349494 5.121801 5.099161 30 C 4.379333 4.391189 3.847979 4.419978 4.640409 31 C 3.689189 3.108520 2.562030 3.122544 3.617477 32 H 3.127792 4.450581 5.212155 6.616902 7.616001 33 H 1.081251 2.861439 3.567836 4.866350 5.897138 34 H 4.331527 2.644313 1.922165 2.491939 3.088015 35 H 4.919494 2.741598 2.168125 1.093890 2.155003 36 H 8.121466 5.739896 5.873733 4.948483 5.670689 37 H 8.602625 6.557099 6.819658 6.309583 7.042947 38 H 10.072255 8.348253 8.559027 8.273616 8.858616 39 H 8.581214 7.288113 6.941300 7.071722 7.207627 40 H 6.804978 5.139626 4.623219 4.606748 4.782806 41 H 3.967127 3.815767 2.721549 3.861045 3.816140 42 H 5.525356 6.125503 5.433292 6.173159 6.064325 43 H 5.038020 5.072266 4.697019 5.094319 5.353675 44 H 2.734465 1.091648 2.187360 2.820470 4.229288 45 H 3.303459 1.091639 2.176962 2.726913 4.170090 46 H 6.042074 4.213963 2.776885 2.166411 1.092301 47 H 6.835206 4.710728 3.511545 2.171984 1.093121 48 H 5.861909 4.238157 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370997 0.000000 19 C 7.736400 6.609106 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229199 0.000000 21 C 4.719909 3.027776 2.501814 3.716848 1.401822 22 C 5.975459 4.404758 3.772668 2.451532 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539413 4.941105 3.761869 2.452636 2.423041 25 C 4.156108 3.761261 2.484606 3.718624 1.401161 26 C 3.860882 6.241373 5.755243 10.300169 6.765643 27 C 4.871233 7.236134 6.556594 10.540039 7.376698 28 C 6.125652 8.527965 7.909056 11.876583 8.756632 29 C 6.573432 8.982760 8.551636 12.922259 9.550059 30 C 5.866975 8.208793 7.960306 12.737012 9.094014 31 C 4.524781 6.846637 6.606907 11.493848 7.764301 32 H 6.732519 7.888363 6.999172 8.828305 7.084320 33 H 5.726784 7.628261 7.211460 11.266677 8.067334 34 H 2.451107 4.200381 3.185385 7.108884 3.792868 35 H 2.118398 4.258544 4.329308 9.800157 5.699467 36 H 3.490733 1.080471 2.213956 6.603444 2.937837 37 H 4.826411 2.740237 2.728118 4.582709 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407097 39 H 6.181802 5.880664 4.631872 2.674020 3.406832 40 H 3.774988 4.030336 2.683310 4.593831 2.150248 41 H 4.889463 7.136068 6.280209 9.778172 6.913801 42 H 7.638218 10.049853 9.628575 13.940966 10.620977 43 H 6.510787 8.766355 8.659653 13.628464 9.868002 44 H 3.388292 5.143685 5.011394 9.887133 6.131573 45 H 2.546025 3.913068 3.528331 8.131805 4.476684 46 H 2.764294 4.797992 4.187314 8.566599 5.081686 47 H 2.690426 4.481710 4.391623 9.421604 5.574941 48 H 3.434132 5.704598 5.400959 10.235575 6.523059 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425020 1.400488 0.000000 25 C 2.413407 2.787976 2.410942 1.385692 0.000000 26 C 8.037578 9.080587 9.038039 7.930086 6.717747 27 C 8.707711 9.617739 9.376171 8.155229 7.068214 28 C 10.090580 11.001327 10.736292 9.493970 8.430779 29 C 10.847235 11.857683 11.719394 10.532019 9.387540 30 C 10.325607 11.435602 11.459816 10.366951 9.134078 31 C 8.970753 10.104149 10.188850 9.147730 7.883573 32 H 7.856330 8.302383 8.032902 7.270490 6.765334 33 H 9.090375 10.050037 10.099632 9.188457 8.134064 34 H 5.120933 6.012334 5.856932 4.738858 3.549858 35 H 6.800440 8.070154 8.399507 7.541868 6.166789 36 H 2.929417 4.249299 5.271598 5.283630 4.287640 37 H 1.085257 2.133313 3.389057 3.872393 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262523 9.057892 8.684982 7.412196 6.426479 42 H 11.924935 12.924529 12.757696 11.549932 10.427136 43 H 11.052783 12.215023 12.322645 11.275989 10.010519 44 H 7.097314 8.255489 8.567672 7.788523 6.551821 45 H 5.418656 6.521367 6.821676 6.100895 4.908278 46 H 6.437713 7.422968 7.300821 6.143208 4.914323 47 H 6.771955 7.925528 8.078720 7.113205 5.803282 48 H 7.827886 8.929387 8.929050 7.816098 6.534939 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380416 2.724132 2.395103 1.384801 32 H 5.649019 5.638950 6.474494 7.246072 7.254656 33 H 3.121907 3.604855 4.014675 4.035541 3.598861 34 H 3.194434 3.608133 4.993256 5.875259 5.633194 35 H 2.758627 4.036915 4.993997 5.048540 4.095291 36 H 7.295109 8.312033 9.598532 10.022267 9.203336 37 H 8.338186 9.149141 10.518425 11.160958 10.514991 38 H 10.059355 10.641782 12.027372 12.854175 12.386055 39 H 8.155196 8.195998 9.481343 10.612293 10.588834 40 H 5.897034 6.131525 7.471980 8.478084 8.316551 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320591 3.653299 4.737918 5.443994 5.226290 47 H 4.006246 4.726047 5.640880 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506805 0.000000 33 H 3.109048 4.159219 0.000000 34 H 4.433170 4.951925 4.910514 0.000000 35 H 2.824017 7.117040 4.795806 3.492954 0.000000 36 H 7.843562 8.688677 8.556244 5.241774 5.201965 37 H 9.137449 8.315018 9.275355 5.649674 6.813013 38 H 11.038920 9.057721 10.895973 7.036228 8.940045 39 H 9.446182 7.324361 9.455481 5.024284 8.080830 40 H 7.124849 6.403671 7.536424 2.762132 5.623176 41 H 3.368414 5.283100 4.149067 3.165932 4.518270 42 H 3.389596 8.032534 4.802528 6.928984 6.056085 43 H 2.135099 8.047845 4.126001 6.554353 4.566532 44 H 2.794041 5.150831 2.702162 3.633598 2.572182 45 H 4.099031 4.582084 3.798087 2.546473 3.019076 46 H 4.247936 7.379907 6.214305 2.662278 3.061599 47 H 4.429265 8.570765 6.827311 3.900316 2.516912 48 H 3.068390 7.874452 5.718114 3.756722 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309180 0.000000 38 H 4.710880 2.459149 0.000000 39 H 6.298182 4.957105 4.301407 0.000000 40 H 4.758630 4.297478 4.956861 2.475172 0.000000 41 H 8.213064 8.814999 10.103603 7.350946 5.444975 42 H 11.085361 12.244268 13.926207 11.589080 9.497650 43 H 9.711217 11.158536 13.134031 11.550478 9.235074 44 H 6.035314 7.109030 9.065046 8.302799 6.105022 45 H 4.819054 5.519107 7.341669 6.673156 4.592494 46 H 5.809599 6.874469 8.449166 6.369720 4.033430 47 H 5.372408 6.959710 8.856058 7.531654 5.145038 48 H 6.701145 8.108014 9.919667 8.081791 5.695748 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965286 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492376 6.400438 6.061857 4.762900 4.395573 47 H 4.894386 6.878347 5.989842 4.918710 4.817703 48 H 3.550516 5.137172 4.551644 4.417716 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311367 0.0724230 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0208466862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000019 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3247 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2206 1155. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000196 -0.000001089 -0.000000775 2 9 0.000000047 -0.000000232 -0.000000229 3 9 0.000001011 0.000001354 0.000000520 4 8 0.000000514 0.000000491 -0.000000347 5 7 -0.000000807 0.000000913 0.000000071 6 7 -0.000000803 0.000000179 0.000001045 7 7 -0.000001224 0.000000668 0.000000896 8 7 0.000000035 -0.000000395 -0.000000198 9 7 -0.000000153 -0.000000146 0.000000145 10 6 -0.000000545 0.000000825 0.000001159 11 6 -0.000000777 0.000000195 0.000000877 12 6 -0.000000352 -0.000000233 0.000000056 13 6 -0.000000211 0.000000419 -0.000000081 14 6 0.000000344 -0.000000335 -0.000000547 15 6 0.000000735 -0.000000156 -0.000000516 16 6 0.000000015 -0.000000459 -0.000000552 17 6 0.000000001 -0.000001016 -0.000000934 18 6 0.000000033 -0.000000870 -0.000000045 19 6 -0.000000088 -0.000000295 0.000000145 20 6 -0.000000102 -0.000000521 -0.000000566 21 6 -0.000000479 -0.000000814 -0.000000808 22 6 -0.000000605 -0.000000655 -0.000000238 23 6 -0.000000208 -0.000000306 -0.000000184 24 6 0.000000031 0.000000038 -0.000000318 25 6 -0.000000187 0.000000046 -0.000000055 26 6 0.000000376 0.000000237 0.000000122 27 6 0.000000506 0.000000776 0.000000344 28 6 0.000000493 0.000001105 0.000000436 29 6 0.000000751 0.000000732 0.000000303 30 6 0.000000380 0.000000397 0.000000181 31 6 0.000000099 0.000000294 0.000000054 32 1 -0.000000932 0.000000850 0.000001344 33 1 -0.000000484 0.000000365 0.000000983 34 1 0.000000046 -0.000000054 0.000000525 35 1 0.000000195 -0.000000438 -0.000000427 36 1 -0.000000368 -0.000001313 -0.000000910 37 1 -0.000000598 -0.000001175 -0.000000509 38 1 -0.000000645 -0.000000951 -0.000000288 39 1 0.000000321 0.000000265 0.000000088 40 1 0.000000362 0.000000035 -0.000000082 41 1 0.000000624 0.000000870 0.000000383 42 1 0.000000753 0.000001004 0.000000409 43 1 0.000000316 0.000000261 0.000000041 44 1 -0.000000490 -0.000000274 0.000000158 45 1 -0.000000549 -0.000000285 0.000000185 46 1 0.000000950 0.000000068 -0.000000494 47 1 0.000000921 -0.000000413 -0.000000868 48 1 0.000000943 0.000000039 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001354 RMS 0.000000580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000092 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 19 105 DE= -1.82D-12 DEPred=-2.32D-11 R= 7.85D-02 Trust test= 7.85D-02 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 -1 Eigenvalues --- 0.00228 0.00279 0.00307 0.00364 0.00772 Eigenvalues --- 0.00894 0.00996 0.01373 0.01544 0.01658 Eigenvalues --- 0.01807 0.01890 0.02041 0.02076 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02316 0.02412 Eigenvalues --- 0.02453 0.02498 0.02784 0.03153 0.04444 Eigenvalues --- 0.04710 0.04883 0.05187 0.05454 0.05570 Eigenvalues --- 0.05618 0.06092 0.06523 0.06913 0.07324 Eigenvalues --- 0.07937 0.08340 0.08884 0.09620 0.12683 Eigenvalues --- 0.14932 0.15514 0.15758 0.15935 0.15981 Eigenvalues --- 0.15990 0.16003 0.16007 0.16010 0.16017 Eigenvalues --- 0.16043 0.16130 0.16144 0.16872 0.18917 Eigenvalues --- 0.19346 0.19742 0.21430 0.21745 0.21990 Eigenvalues --- 0.22313 0.22994 0.23036 0.23614 0.23753 Eigenvalues --- 0.23921 0.24544 0.24675 0.24917 0.24972 Eigenvalues --- 0.25098 0.25167 0.25395 0.25879 0.26746 Eigenvalues --- 0.28117 0.29390 0.30376 0.30610 0.32170 Eigenvalues --- 0.33353 0.33606 0.34281 0.34468 0.34533 Eigenvalues --- 0.34609 0.34726 0.34809 0.35324 0.35362 Eigenvalues --- 0.35425 0.35472 0.35491 0.35513 0.35584 Eigenvalues --- 0.35772 0.35997 0.36173 0.36217 0.37114 Eigenvalues --- 0.39125 0.39836 0.41141 0.42267 0.42631 Eigenvalues --- 0.43225 0.44479 0.45407 0.45576 0.46750 Eigenvalues --- 0.46996 0.47159 0.47566 0.47966 0.48049 Eigenvalues --- 0.48228 0.49102 0.49876 0.50881 0.51094 Eigenvalues --- 0.53350 0.53939 0.54869 0.56238 0.59485 Eigenvalues --- 0.63716 0.65987 1.26673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-8.84417987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27562528D-03 Quartic linear search produced a step of -0.45066. Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 0.00000 2.49332 R13 2.46298 0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 -0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R31 2.77603 -0.00000 -0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 -0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 -0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 -0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 -0.00000 0.00000 -0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 0.00000 0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 0.00000 1.90339 A17 1.85522 0.00000 -0.00000 0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 0.00000 1.92806 A29 1.88479 0.00000 -0.00000 0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 -0.00000 0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 -0.00000 0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 -0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 -0.00000 0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 -0.00000 0.00000 -0.00000 1.98202 A40 2.13974 0.00000 -0.00000 0.00000 -0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 0.00000 2.24718 A45 1.98997 -0.00000 -0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 0.00000 -0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 -0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 -0.00000 0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 -0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 0.00000 0.00000 -0.00000 0.00000 2.10291 A72 2.07166 -0.00000 -0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 -0.00000 -0.00000 0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 -0.00000 -0.00000 0.00000 -0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 -0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 -0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D2 3.11787 -0.00000 -0.00000 0.00000 -0.00000 3.11787 D3 0.00706 0.00000 -0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 -0.00000 0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 -0.00000 0.00000 -0.00000 1.23605 D6 -0.87257 -0.00000 -0.00000 0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 -0.00000 0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 0.00000 0.00364 D9 3.10721 -0.00000 -0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 -0.00000 0.00000 -0.00000 -0.00518 D11 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D12 -3.10432 0.00000 0.00000 0.00000 0.00000 -3.10432 D13 0.04524 0.00000 0.00000 0.00000 0.00001 0.04525 D14 -1.58355 -0.00000 -0.00001 0.00000 -0.00000 -1.58355 D15 2.55362 -0.00000 -0.00001 0.00000 -0.00000 2.55362 D16 0.51162 -0.00000 -0.00001 0.00000 -0.00000 0.51162 D17 1.51156 -0.00000 -0.00001 0.00000 -0.00001 1.51155 D18 -0.63445 -0.00000 -0.00001 0.00000 -0.00001 -0.63446 D19 -2.67645 -0.00000 -0.00001 0.00000 -0.00001 -2.67646 D20 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 0.00000 -0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D23 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D24 0.00415 -0.00000 0.00000 -0.00000 0.00000 0.00415 D25 3.13741 -0.00000 -0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 -0.00000 0.00000 -3.12468 D28 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0.00000 -3.14087 D119 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 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 0.000014 0.000004 NO Predicted change in Energy=-1.721899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972970 6.685675 2 9 0 -2.018489 10.802726 2.800188 3 9 0 2.366579 9.395219 -0.054843 4 8 0 1.083378 8.432579 4.455567 5 7 0 1.115331 11.190452 5.099050 6 7 0 2.097022 10.918154 5.982090 7 7 0 2.730043 12.575653 4.579127 8 7 0 -0.484682 7.382120 6.489047 9 7 0 3.758508 4.215859 11.982159 10 6 0 3.039212 11.773543 5.629282 11 6 0 1.511139 12.175295 4.271201 12 6 0 -0.112705 10.433346 5.106645 13 6 0 -0.057031 9.194294 4.172752 14 6 0 -1.349037 8.335053 4.371639 15 6 0 -1.352171 7.108865 3.451826 16 6 0 -1.469124 7.889811 5.802131 17 6 0 -2.181894 7.279906 8.045556 18 6 0 -0.861540 7.036549 7.767931 19 6 0 2.977798 4.698284 11.269391 20 6 0 0.125555 6.445498 8.681325 21 6 0 -0.111898 6.374187 10.061048 22 6 0 0.817383 5.800579 10.912231 23 6 0 2.015280 5.290109 10.393831 24 6 0 2.267857 5.364710 9.018328 25 6 0 1.329321 5.937635 8.175090 26 6 0 0.056488 9.651384 2.723856 27 6 0 1.173933 9.306748 1.963453 28 6 0 1.281484 9.742303 0.651788 29 6 0 0.308412 10.522353 0.047124 30 6 0 -0.810993 10.873871 0.793772 31 6 0 -0.916155 10.437337 2.103754 32 1 0 3.982969 11.823868 6.155250 33 1 0 0.886125 12.564635 3.479446 34 1 0 0.931539 8.013623 5.323169 35 1 0 -2.212458 8.963227 4.133946 36 1 0 -2.731945 7.071863 8.951965 37 1 0 -1.024013 6.787113 10.479760 38 1 0 0.627643 5.752014 11.979097 39 1 0 3.196193 4.971146 8.618310 40 1 0 1.519940 5.990335 7.109038 41 1 0 1.954615 8.701582 2.407153 42 1 0 0.428279 10.844593 -0.981048 43 1 0 -1.604694 11.481726 0.373490 44 1 0 -0.937382 11.088952 4.820667 45 1 0 -0.265807 10.108329 6.137470 46 1 0 -0.463406 6.500618 3.634183 47 1 0 -2.239515 6.496782 3.633178 48 1 0 -1.354676 7.415212 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430685 3.905883 5.599205 2.832129 0.000000 6 N 5.895807 5.203389 6.231898 3.088014 1.348193 7 N 7.617021 5.371821 5.632135 4.460027 2.190068 8 N 2.554162 5.259353 7.416519 2.774404 4.358386 9 N 9.345094 12.691301 13.177734 9.032532 10.149312 10 C 7.181374 5.875934 6.198237 4.045360 2.079052 11 C 6.595162 4.062770 5.212989 3.771591 1.346074 12 C 4.082153 3.014664 5.819408 2.420244 1.442685 13 C 4.030377 2.884147 4.877173 1.400260 2.493413 14 C 2.843727 3.001172 5.875670 2.435815 3.841294 15 C 3.714199 3.809623 5.599397 2.948154 5.045915 16 C 1.736539 4.218831 7.161216 2.936511 4.250643 17 C 1.714008 6.320668 9.527834 4.987852 5.903046 18 C 2.541483 6.340433 8.785208 4.086975 5.318445 19 C 8.186117 11.573872 12.274896 7.997624 9.148232 20 C 3.980877 7.626935 9.489135 4.766859 6.027183 21 C 4.697982 8.715913 10.844388 6.089916 7.023100 22 C 6.071661 9.943283 11.644662 6.977585 7.933006 23 C 6.761598 10.213895 11.231658 6.782812 7.978638 24 C 6.292321 9.306452 9.928605 5.624376 7.115359 25 C 4.977392 7.985394 8.986801 4.485542 6.090969 26 C 5.255757 2.374225 3.622611 2.353468 3.021825 27 C 6.417352 3.623484 2.346008 2.642537 3.658379 28 C 7.585747 4.077983 1.340607 4.027823 4.680051 29 C 7.827122 3.615584 2.348804 4.939848 5.159402 30 C 6.910543 2.342822 3.606040 4.791376 4.727194 31 C 5.590319 1.354131 4.064713 3.680789 3.696743 32 H 7.958656 6.951020 6.861218 4.774662 3.120917 33 H 6.794823 3.464463 4.972740 4.250366 2.136359 34 H 4.125040 4.779875 5.735082 0.975353 3.190024 35 H 2.837852 2.280415 6.220945 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827098 37 H 4.422244 8.722956 11.369969 6.590869 7.274492 38 H 6.770292 10.805743 12.693012 7.999789 8.783479 39 H 7.118045 9.749399 9.771605 5.811535 7.442779 40 H 4.918925 7.365174 7.976919 3.632638 5.589721 41 H 6.558010 4.511634 2.590806 2.242190 3.761007 42 H 8.861000 4.504017 2.591438 5.983623 6.128560 43 H 7.348246 2.553650 4.506439 5.760762 5.460246 44 H 4.157615 2.309341 6.128254 3.357542 2.073989 45 H 3.482602 3.832953 6.766293 2.730794 2.038835 46 H 4.209663 4.649942 5.476901 2.607620 5.160696 47 H 3.466774 4.391341 6.574081 3.932588 5.952672 48 H 4.608275 3.474730 4.879402 3.345545 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407463 6.399612 0.000000 9 N 9.147794 11.213777 7.629164 0.000000 10 C 1.320563 1.357126 5.695754 9.899244 0.000000 11 C 2.202454 1.319406 5.645943 11.307616 2.083457 12 C 2.425765 3.598468 3.370368 10.045702 3.464658 13 C 3.299294 4.400740 2.971882 10.016487 4.284942 14 C 4.597965 5.887668 2.477622 10.048622 5.715033 15 C 5.727988 6.915277 3.170476 10.356404 6.766445 16 C 4.681949 6.409825 1.303353 8.889252 5.953011 17 C 5.983632 8.011753 2.305145 7.757165 7.300075 18 C 5.197035 7.331413 1.377311 6.860092 6.498369 19 C 8.210853 10.337987 6.484091 1.162016 9.048420 20 C 5.583655 7.822416 2.460840 5.391210 6.796501 21 C 6.493448 8.751359 3.730159 4.830019 7.663100 22 C 7.220342 9.469324 4.874546 3.508034 8.277824 23 C 7.151575 9.348841 5.086615 2.591456 8.110751 24 C 6.331561 8.480438 4.247785 3.510868 7.290663 25 C 5.495833 7.678297 2.867034 4.833140 6.592624 26 C 4.047786 4.375075 4.429344 11.356323 4.673511 27 C 4.426981 4.466427 5.190009 11.531333 4.796107 28 C 5.519044 5.054719 6.539374 12.847356 5.656058 29 C 6.211248 5.533479 7.210301 13.932699 6.339024 30 C 5.947869 5.455631 6.688420 13.798169 6.246250 31 C 4.934765 4.898431 5.362025 12.575458 5.464404 32 H 2.099310 2.149225 6.308760 9.585669 1.081598 33 H 3.231160 2.146964 6.147786 12.257601 3.143788 34 H 3.198254 4.959872 1.940039 8.170490 4.321225 35 H 5.080255 6.138088 3.321387 10.944605 6.141168 36 H 6.850769 8.902064 3.348495 7.711344 8.151827 37 H 6.858235 9.078414 4.070712 5.633921 8.056142 38 H 8.050600 10.283078 5.833966 3.487421 9.077149 39 H 6.597328 8.623272 4.888292 3.493156 7.431793 40 H 5.087872 7.157599 2.517929 5.648651 6.159819 41 H 4.208758 4.508568 4.934877 10.726438 4.582074 42 H 7.160685 6.261807 8.283993 14.935705 7.167732 43 H 6.743642 6.137915 7.447230 14.707751 7.019570 44 H 3.253564 3.964673 4.090114 10.980791 4.115315 45 H 2.502582 4.182253 2.757486 9.223704 3.735551 46 H 5.619882 6.927993 2.987934 9.629818 6.637205 47 H 6.623554 7.908477 3.466879 10.530165 7.726163 48 H 6.082398 6.931893 4.177889 11.320032 6.979325 11 12 13 14 15 11 C 0.000000 12 C 2.523732 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965324 2.520032 1.502987 2.479412 17 C 7.200631 4.781519 4.814409 3.912116 4.671193 18 C 6.653078 4.379661 4.269475 3.668592 4.344503 19 C 10.345601 8.967808 8.932334 8.917768 9.256017 20 C 7.362039 5.360787 5.283602 4.931353 5.474613 21 C 8.355205 6.404911 6.529016 6.143687 6.764602 22 C 9.231554 7.485481 7.596215 7.341409 7.878846 23 C 9.227489 7.676949 7.631446 7.540366 7.927107 24 C 8.336181 6.830769 6.599275 6.595194 6.865320 25 C 7.360830 5.630827 5.342894 5.233303 5.556203 26 C 3.298547 2.513518 1.523521 2.534446 2.996442 27 C 3.697022 3.578311 2.531584 3.620625 3.664307 28 C 4.367189 4.718798 3.806458 4.768363 4.659544 29 C 4.692717 5.077796 4.349494 5.121801 5.099161 30 C 4.379328 4.391189 3.847979 4.419979 4.640409 31 C 3.689184 3.108520 2.562031 3.122545 3.617477 32 H 3.127792 4.450581 5.212155 6.616902 7.616001 33 H 1.081251 2.861439 3.567831 4.866346 5.897132 34 H 4.331523 2.644312 1.922165 2.491938 3.088016 35 H 4.919492 2.741597 2.168124 1.093890 2.155003 36 H 8.121474 5.739902 5.873735 4.948482 5.670685 37 H 8.602657 6.557123 6.819672 6.309588 7.042944 38 H 10.072277 8.348268 8.559036 8.273619 8.858614 39 H 8.581173 7.288088 6.941285 7.071719 7.207635 40 H 6.804935 5.139597 4.623200 4.606744 4.782816 41 H 3.967118 3.815766 2.721548 3.861044 3.816140 42 H 5.525348 6.125503 5.433292 6.173159 6.064325 43 H 5.038016 5.072266 4.697019 5.094320 5.353675 44 H 2.734467 1.091648 2.187360 2.820469 4.229287 45 H 3.303460 1.091639 2.176962 2.726913 4.170090 46 H 6.042067 4.213962 2.776884 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027775 2.501814 3.716848 1.401822 22 C 5.975460 4.404758 3.772668 2.451532 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452636 2.423041 25 C 4.156106 3.761263 2.484606 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573433 8.982761 8.551637 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737009 9.094015 31 C 4.524783 6.846640 6.606909 11.493846 7.764302 32 H 6.732519 7.888370 6.999174 8.828293 7.084318 33 H 5.726784 7.628267 7.211462 11.266669 8.067332 34 H 2.451105 4.200380 3.185384 7.108882 3.792866 35 H 2.118398 4.258544 4.329309 9.800157 5.699467 36 H 3.490733 1.080471 2.213955 6.603447 2.937838 37 H 4.826415 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674020 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778168 6.913798 42 H 7.638219 10.049854 9.628576 13.940962 10.620976 43 H 6.510789 8.766358 8.659655 13.628462 9.868002 44 H 3.388293 5.143690 5.011396 9.887129 6.131572 45 H 2.546026 3.913075 3.528334 8.131801 4.476684 46 H 2.764294 4.797990 4.187315 8.566604 5.081689 47 H 2.690425 4.481705 4.391622 9.421608 5.574942 48 H 3.434131 5.704595 5.400959 10.235579 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037585 9.080592 9.038037 7.930076 6.717737 27 C 8.707716 9.617742 9.376167 8.155218 7.068203 28 C 10.090585 11.001331 10.736289 9.493959 8.430769 29 C 10.847241 11.857688 11.719391 10.532009 9.387530 30 C 10.325614 11.435607 11.459814 10.366942 9.134069 31 C 8.970761 10.104155 10.188849 9.147721 7.883565 32 H 7.856349 8.302398 8.032893 7.270457 6.765304 33 H 9.090390 10.050048 10.099626 9.188434 8.134041 34 H 5.120938 6.012338 5.856930 4.738848 3.549846 35 H 6.800443 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283635 4.287645 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143869 1.084241 41 H 8.262527 9.057895 8.684978 7.412184 6.426468 42 H 11.924941 12.924533 12.757693 11.549922 10.427127 43 H 11.052790 12.215029 12.322644 11.275981 10.010512 44 H 7.097326 8.255497 8.567669 7.788508 6.551806 45 H 5.418669 6.521377 6.821672 6.100879 4.908260 46 H 6.437713 7.422968 7.300826 6.143216 4.914332 47 H 6.771949 7.925524 8.078723 7.113215 5.803292 48 H 7.827886 8.929387 8.929053 7.816104 6.534945 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649018 5.638948 6.474491 7.246069 7.254654 33 H 3.121898 3.604844 4.014663 4.035530 3.598852 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993998 5.048542 4.095294 36 H 7.295111 8.312033 9.598532 10.022268 9.203339 37 H 8.338200 9.149153 10.518436 11.160971 10.515005 38 H 10.059364 10.641789 12.027379 12.854183 12.386064 39 H 8.155181 8.195980 9.481325 10.612276 10.588819 40 H 5.897017 6.131506 7.471962 8.478068 8.316536 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910844 4.965859 4.034615 45 H 3.459109 4.487516 5.711461 6.131350 5.425715 46 H 3.320589 3.653297 4.737915 5.443992 5.226288 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188239 3.928233 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506804 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951924 4.910508 0.000000 35 H 2.824019 7.117040 4.795804 3.492953 0.000000 36 H 7.843565 8.688685 8.556252 5.241774 5.201964 37 H 9.137464 8.315056 9.275386 5.649685 6.813019 38 H 11.038929 9.057749 10.895994 7.036235 8.940048 39 H 9.446168 7.324308 9.455444 5.024269 8.080825 40 H 7.124834 6.403619 7.536385 2.762108 5.623172 41 H 3.368415 5.283097 4.149056 3.165931 4.518271 42 H 3.389596 8.032531 4.802518 6.928984 6.056087 43 H 2.135099 8.047843 4.125995 6.554353 4.566535 44 H 2.794042 5.150832 2.702165 3.633597 2.572181 45 H 4.099031 4.582083 3.798089 2.546472 3.019076 46 H 4.247935 7.379906 6.214296 2.662279 3.061599 47 H 4.429266 8.570764 6.827306 3.900316 2.516913 48 H 3.068390 7.874452 5.718107 3.756724 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309171 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758636 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815010 10.103609 7.350927 5.444954 42 H 11.085362 12.244281 13.926215 11.589064 9.497634 43 H 9.711221 11.158551 13.134041 11.550464 9.235060 44 H 6.035320 7.109054 9.065061 8.302776 6.104996 45 H 4.819061 5.519134 7.341685 6.673131 4.592463 46 H 5.809596 6.874466 8.449165 6.369731 4.033444 47 H 5.372402 6.959699 8.856051 7.531668 5.145056 48 H 6.701141 8.108012 9.919666 8.081798 5.695756 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965286 4.514085 0.000000 45 H 4.563384 7.190072 6.074726 1.773867 0.000000 46 H 3.492373 6.400435 6.061855 4.762899 4.395574 47 H 4.894386 6.878348 5.989844 4.918710 4.817704 48 H 3.550518 5.137172 4.551643 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210921919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000009 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1331 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000033 -0.000001071 -0.000000798 2 9 -0.000000035 -0.000000216 -0.000000139 3 9 0.000000916 0.000001388 0.000000592 4 8 0.000000247 0.000000362 0.000000169 5 7 -0.000000657 0.000000303 0.000000570 6 7 -0.000000681 0.000000344 0.000000831 7 7 -0.000000991 0.000000753 0.000001096 8 7 0.000000147 -0.000000397 -0.000000345 9 7 -0.000000275 -0.000000087 0.000000055 10 6 -0.000000914 0.000000682 0.000001090 11 6 -0.000000553 0.000000576 0.000000721 12 6 -0.000000501 -0.000000095 0.000000179 13 6 0.000000108 0.000000008 0.000000028 14 6 0.000000292 -0.000000273 -0.000000350 15 6 0.000000778 -0.000000134 -0.000000589 16 6 -0.000000043 -0.000000490 -0.000000540 17 6 -0.000000214 -0.000001062 -0.000000733 18 6 -0.000000115 -0.000000677 -0.000000403 19 6 -0.000000027 -0.000000312 0.000000163 20 6 -0.000000133 -0.000000534 -0.000000433 21 6 -0.000000434 -0.000000840 -0.000000435 22 6 -0.000000587 -0.000000632 -0.000000254 23 6 -0.000000256 -0.000000279 -0.000000237 24 6 0.000000096 -0.000000040 -0.000000198 25 6 0.000000058 -0.000000097 -0.000000169 26 6 0.000000254 0.000000344 0.000000136 27 6 0.000000578 0.000000752 0.000000262 28 6 0.000000737 0.000000987 0.000000343 29 6 0.000000611 0.000000816 0.000000327 30 6 0.000000396 0.000000413 0.000000085 31 6 0.000000182 0.000000207 0.000000020 32 1 -0.000001016 0.000000852 0.000001292 33 1 -0.000000643 0.000000437 0.000000761 34 1 0.000000155 0.000000203 0.000000027 35 1 0.000000187 -0.000000444 -0.000000472 36 1 -0.000000379 -0.000001327 -0.000000880 37 1 -0.000000604 -0.000001122 -0.000000542 38 1 -0.000000643 -0.000000915 -0.000000327 39 1 0.000000285 0.000000239 0.000000064 40 1 0.000000325 0.000000030 -0.000000141 41 1 0.000000604 0.000000890 0.000000385 42 1 0.000000759 0.000001012 0.000000382 43 1 0.000000310 0.000000264 0.000000039 44 1 -0.000000542 -0.000000212 0.000000130 45 1 -0.000000547 -0.000000298 0.000000113 46 1 0.000000930 0.000000067 -0.000000479 47 1 0.000000931 -0.000000399 -0.000000857 48 1 0.000000937 0.000000022 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000033 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 19 106 DE= 9.55D-12 DEPred=-1.72D-11 R=-5.55D-01 Trust test=-5.55D-01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00233 0.00269 0.00313 0.00370 0.00774 Eigenvalues --- 0.00908 0.00988 0.01415 0.01529 0.01663 Eigenvalues --- 0.01807 0.01889 0.02041 0.02077 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02187 0.02196 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02255 0.02265 0.02273 0.02315 0.02404 Eigenvalues --- 0.02474 0.02508 0.02781 0.03158 0.04519 Eigenvalues --- 0.04736 0.04936 0.05167 0.05444 0.05566 Eigenvalues --- 0.05624 0.06057 0.06507 0.06895 0.07181 Eigenvalues --- 0.07836 0.08333 0.08888 0.09642 0.12690 Eigenvalues --- 0.14899 0.15470 0.15840 0.15934 0.15981 Eigenvalues --- 0.15988 0.16003 0.16007 0.16010 0.16016 Eigenvalues --- 0.16037 0.16136 0.16150 0.16887 0.18821 Eigenvalues --- 0.19374 0.19778 0.21434 0.21911 0.22088 Eigenvalues --- 0.22429 0.22936 0.23024 0.23600 0.23771 Eigenvalues --- 0.23934 0.24645 0.24768 0.24901 0.24968 Eigenvalues --- 0.25083 0.25178 0.25401 0.25881 0.26831 Eigenvalues --- 0.28192 0.29379 0.30446 0.30662 0.32078 Eigenvalues --- 0.33273 0.33670 0.34434 0.34459 0.34548 Eigenvalues --- 0.34647 0.34734 0.34810 0.35270 0.35351 Eigenvalues --- 0.35424 0.35476 0.35487 0.35509 0.35562 Eigenvalues --- 0.35783 0.35999 0.36127 0.36257 0.37200 Eigenvalues --- 0.39093 0.39790 0.41399 0.42421 0.42755 Eigenvalues --- 0.43302 0.44630 0.45569 0.45646 0.46739 Eigenvalues --- 0.47003 0.47140 0.47489 0.47964 0.48009 Eigenvalues --- 0.48231 0.48777 0.49888 0.50918 0.51464 Eigenvalues --- 0.53145 0.53939 0.54849 0.56238 0.59501 Eigenvalues --- 0.63849 0.66076 1.26699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.04913220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33291541D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.034218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972969 6.685674 2 9 0 -2.018491 10.802723 2.800186 3 9 0 2.366582 9.395223 -0.054843 4 8 0 1.083378 8.432580 4.455567 5 7 0 1.115328 11.190451 5.099053 6 7 0 2.097015 10.918154 5.982098 7 7 0 2.730042 12.575654 4.579138 8 7 0 -0.484681 7.382118 6.489045 9 7 0 3.758509 4.215858 11.982158 10 6 0 3.039206 11.773544 5.629294 11 6 0 1.511140 12.175295 4.271206 12 6 0 -0.112708 10.433345 5.106643 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349037 8.335051 4.371637 15 6 0 -1.352169 7.108863 3.451824 16 6 0 -1.469124 7.889808 5.802129 17 6 0 -2.181892 7.279907 8.045555 18 6 0 -0.861539 7.036549 7.767930 19 6 0 2.977799 4.698283 11.269390 20 6 0 0.125557 6.445499 8.681324 21 6 0 -0.111889 6.374203 10.061049 22 6 0 0.817392 5.800595 10.912231 23 6 0 2.015281 5.290109 10.393829 24 6 0 2.267850 5.364694 9.018324 25 6 0 1.329315 5.937620 8.175086 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173934 9.306750 1.963453 28 6 0 1.281485 9.742306 0.651788 29 6 0 0.308413 10.522354 0.047123 30 6 0 -0.810993 10.873870 0.793771 31 6 0 -0.916155 10.437336 2.103752 32 1 0 3.982961 11.823869 6.155267 33 1 0 0.886129 12.564635 3.479448 34 1 0 0.931540 8.013624 5.323169 35 1 0 -2.212458 8.963224 4.133944 36 1 0 -2.731943 7.071864 8.951965 37 1 0 -1.023998 6.787143 10.479762 38 1 0 0.627658 5.752043 11.979100 39 1 0 3.196181 4.971117 8.618304 40 1 0 1.519928 5.990307 7.109033 41 1 0 1.954617 8.701585 2.407154 42 1 0 0.428279 10.844594 -0.981048 43 1 0 -1.604695 11.481723 0.373488 44 1 0 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6.320667 9.527834 4.987851 5.903041 18 C 2.541483 6.340432 8.785208 4.086974 5.318441 19 C 8.186117 11.573872 12.274896 7.997624 9.148230 20 C 3.980877 7.626934 9.489134 4.766858 6.027179 21 C 4.697982 8.715908 10.844383 6.089910 7.023084 22 C 6.071661 9.943279 11.644658 6.977579 7.932992 23 C 6.761598 10.213895 11.231657 6.782811 7.978635 24 C 6.292320 9.306456 9.928608 5.624380 7.115367 25 C 4.977391 7.985398 8.986805 4.485547 6.090978 26 C 5.255757 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642537 3.658381 28 C 7.585748 4.077983 1.340607 4.027824 4.680054 29 C 7.827121 3.615584 2.348804 4.939848 5.159405 30 C 6.910543 2.342822 3.606040 4.791377 4.727197 31 C 5.590318 1.354131 4.064713 3.680789 3.696746 32 H 7.958648 6.951024 6.861229 4.774663 3.120917 33 H 6.794823 3.464470 4.972738 4.250364 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190021 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051927 6.827092 37 H 4.422245 8.722946 11.369960 6.590859 7.274467 38 H 6.770293 10.805736 12.693005 7.999782 8.783459 39 H 7.118044 9.749407 9.771613 5.811544 7.442795 40 H 4.918923 7.365183 7.976928 3.632651 5.589742 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.860999 4.504017 2.591437 5.983624 6.128563 43 H 7.348245 2.553650 4.506439 5.760762 5.460249 44 H 4.157615 2.309339 6.128251 3.357542 2.073989 45 H 3.482596 3.832950 6.766294 2.730796 2.038835 46 H 4.209665 4.649941 5.476901 2.607621 5.160696 47 H 3.466776 4.391340 6.574083 3.932589 5.952672 48 H 4.608276 3.474729 4.879404 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407459 6.399609 0.000000 9 N 9.147790 11.213770 7.629165 0.000000 10 C 1.320563 1.357126 5.695750 9.899237 0.000000 11 C 2.202454 1.319406 5.645942 11.307612 2.083457 12 C 2.425765 3.598468 3.370369 10.045704 3.464658 13 C 3.299295 4.400741 2.971882 10.016487 4.284943 14 C 4.597964 5.887669 2.477622 10.048622 5.715033 15 C 5.727988 6.915279 3.170476 10.356404 6.766446 16 C 4.681945 6.409824 1.303353 8.889253 5.953008 17 C 5.983623 8.011746 2.305145 7.757164 7.300065 18 C 5.197027 7.331407 1.377311 6.860092 6.498361 19 C 8.210848 10.337980 6.484091 1.162016 9.048412 20 C 5.583647 7.822408 2.460840 5.391210 6.796492 21 C 6.493427 8.751338 3.730158 4.830020 7.663076 22 C 7.220323 9.469304 4.874545 3.508034 8.277802 23 C 7.151569 9.348833 5.086615 2.591456 8.110743 24 C 6.331569 8.480444 4.247786 3.510869 7.290670 25 C 5.495842 7.678305 2.867035 4.833140 6.592632 26 C 4.047790 4.375079 4.429344 11.356323 4.673516 27 C 4.426986 4.466431 5.190009 11.531333 4.796113 28 C 5.519050 5.054726 6.539373 12.847356 5.656066 29 C 6.211254 5.533487 7.210301 13.932699 6.339033 30 C 5.947874 5.455639 6.688420 13.798169 6.246258 31 C 4.934769 4.898437 5.362025 12.575459 5.464410 32 H 2.099310 2.149225 6.308755 9.585660 1.081598 33 H 3.231160 2.146964 6.147786 12.257598 3.143788 34 H 3.198251 4.959869 1.940039 8.170490 4.321223 35 H 5.080254 6.138090 3.321387 10.944606 6.141168 36 H 6.850759 8.902056 3.348495 7.711343 8.151816 37 H 6.858203 9.078383 4.070710 5.633922 8.056107 38 H 8.050574 10.283050 5.833964 3.487421 9.077118 39 H 6.597348 8.623290 4.888294 3.493156 7.431813 40 H 5.087896 7.157621 2.517932 5.648651 6.159843 41 H 4.208762 4.508570 4.934877 10.726438 4.582080 42 H 7.160691 6.261817 8.283993 14.935705 7.167741 43 H 6.743646 6.137924 7.447230 14.707752 7.019578 44 H 3.253564 3.964672 4.090117 10.980795 4.115315 45 H 2.502582 4.182252 2.757487 9.223709 3.735551 46 H 5.619883 6.927993 2.987934 9.629818 6.637206 47 H 6.623553 7.908478 3.466879 10.530164 7.726164 48 H 6.082401 6.931897 4.177890 11.320033 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876960 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200627 4.781517 4.814408 3.912117 4.671195 18 C 6.653074 4.379660 4.269474 3.668592 4.344504 19 C 10.345597 8.967810 8.932334 8.917768 9.256017 20 C 7.362034 5.360787 5.283601 4.931353 5.474613 21 C 8.355189 6.404902 6.529010 6.143686 6.764604 22 C 9.231539 7.485474 7.596210 7.341407 7.878848 23 C 9.227484 7.676949 7.631445 7.540366 7.927107 24 C 8.336188 6.830778 6.599279 6.595195 6.865318 25 C 7.360838 5.630836 5.342899 5.233304 5.556201 26 C 3.298550 2.513518 1.523521 2.534446 2.996442 27 C 3.697024 3.578311 2.531584 3.620625 3.664308 28 C 4.367192 4.718797 3.806458 4.768363 4.659545 29 C 4.692722 5.077796 4.349494 5.121801 5.099161 30 C 4.379334 4.391188 3.847979 4.419979 4.640409 31 C 3.689189 3.108520 2.562031 3.122544 3.617476 32 H 3.127793 4.450581 5.212157 6.616902 7.616003 33 H 1.081251 2.861439 3.567831 4.866348 5.897133 34 H 4.331520 2.644312 1.922165 2.491939 3.088018 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121470 5.739900 5.873734 4.948483 5.670687 37 H 8.602632 6.557106 6.819662 6.309585 7.042947 38 H 10.072256 8.348257 8.559029 8.273618 8.858618 39 H 8.581190 7.288103 6.941294 7.071721 7.207632 40 H 6.804955 5.139616 4.623211 4.606747 4.782811 41 H 3.967118 3.815766 2.721548 3.861045 3.816141 42 H 5.525353 6.125503 5.433292 6.173159 6.064325 43 H 5.038022 5.072266 4.697019 5.094320 5.353674 44 H 2.734467 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042068 4.213962 2.776884 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861906 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027776 2.501814 3.716849 1.401822 22 C 5.975459 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300167 6.765642 27 C 4.871232 7.236133 6.556593 10.540035 7.376695 28 C 6.125652 8.527965 7.909055 11.876579 8.756629 29 C 6.573433 8.982761 8.551636 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737010 9.094014 31 C 4.524782 6.846639 6.606908 11.493847 7.764301 32 H 6.732516 7.888358 6.999164 8.828283 7.084307 33 H 5.726784 7.628266 7.211460 11.266666 8.067329 34 H 2.451106 4.200379 3.185383 7.108882 3.792865 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826413 2.740237 2.728118 4.582709 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407097 39 H 6.181801 5.880665 4.631872 2.674021 3.406832 40 H 3.774988 4.030337 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280207 9.778167 6.913797 42 H 7.638219 10.049854 9.628575 13.940962 10.620975 43 H 6.510789 8.766358 8.659655 13.628462 9.868002 44 H 3.388295 5.143691 5.011398 9.887133 6.131575 45 H 2.546024 3.913071 3.528332 8.131805 4.476684 46 H 2.764295 4.797992 4.187317 8.566604 5.081690 47 H 2.690425 4.481707 4.391623 9.421608 5.574942 48 H 3.434131 5.704597 5.400960 10.235580 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037579 9.080587 9.038036 7.930081 6.717742 27 C 8.707711 9.617737 9.376167 8.155223 7.068207 28 C 10.090580 11.001326 10.736288 9.493963 8.430773 29 C 10.847235 11.857683 11.719390 10.532013 9.387534 30 C 10.325609 11.435602 11.459814 10.366946 9.134073 31 C 8.970756 10.104150 10.188849 9.147726 7.883570 32 H 7.856322 8.302372 8.032882 7.270464 6.765311 33 H 9.090377 10.050036 10.099622 9.188441 8.134049 34 H 5.120932 6.012333 5.856929 4.738853 3.549852 35 H 6.800441 8.070155 8.399507 7.541867 6.166787 36 H 2.929417 4.249300 5.271600 5.283632 4.287642 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262522 9.057890 8.684977 7.412188 6.426472 42 H 11.924936 12.924529 12.757693 11.549925 10.427131 43 H 11.052785 12.215025 12.322644 11.275985 10.010516 44 H 7.097320 8.255493 8.567672 7.788518 6.551817 45 H 5.418660 6.521371 6.821675 6.100890 4.908273 46 H 6.437716 7.422971 7.300826 6.143214 4.914329 47 H 6.771954 7.925528 8.078722 7.113210 5.803287 48 H 7.827887 8.929389 8.929053 7.816103 6.534943 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649024 5.638956 6.474501 7.246079 7.254663 33 H 3.121899 3.604842 4.014662 4.035532 3.598857 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338190 9.149144 10.518427 11.160962 10.514996 38 H 10.059356 10.641782 12.027372 12.854176 12.386057 39 H 8.155189 8.195989 9.481333 10.612284 10.588827 40 H 5.897027 6.131516 7.471972 8.478077 8.316545 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320588 3.653297 4.737915 5.443991 5.226287 47 H 4.006247 4.726048 5.640881 5.962965 5.409419 48 H 2.663621 3.188240 3.928234 4.239077 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109046 4.159219 0.000000 34 H 4.433170 4.951921 4.910505 0.000000 35 H 2.824019 7.117040 4.795807 3.492953 0.000000 36 H 7.843564 8.688672 8.556250 5.241773 5.201965 37 H 9.137454 8.315017 9.275365 5.649675 6.813015 38 H 11.038922 9.057713 10.895976 7.036228 8.940045 39 H 9.446176 7.324329 9.455458 5.024277 8.080828 40 H 7.124843 6.403644 7.536403 2.762123 5.623175 41 H 3.368415 5.283104 4.149052 3.165932 4.518271 42 H 3.389596 8.032542 4.802520 6.928984 6.056087 43 H 2.135099 8.047852 4.126001 6.554353 4.566535 44 H 2.794039 5.150831 2.702165 3.633598 2.572181 45 H 4.099030 4.582083 3.798089 2.546474 3.019072 46 H 4.247934 7.379908 6.214296 2.662281 3.061599 47 H 4.429266 8.570765 6.827308 3.900317 2.516913 48 H 3.068389 7.874456 5.718109 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309179 0.000000 38 H 4.710880 2.459149 0.000000 39 H 6.298184 4.957105 4.301407 0.000000 40 H 4.758631 4.297478 4.956861 2.475171 0.000000 41 H 8.213062 8.815001 10.103602 7.350936 5.444965 42 H 11.085362 12.244272 13.926208 11.589071 9.497642 43 H 9.711221 11.158542 13.134034 11.550472 9.235068 44 H 6.035321 7.109041 9.065052 8.302792 6.105015 45 H 4.819057 5.519116 7.341674 6.673149 4.592485 46 H 5.809599 6.874471 8.449169 6.369727 4.033438 47 H 5.372404 6.959707 8.856057 7.531661 5.145045 48 H 6.701143 8.108014 9.919669 8.081796 5.695753 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514082 0.000000 45 H 4.563385 7.190071 6.074724 1.773867 0.000000 46 H 3.492373 6.400434 6.061854 4.762900 4.395574 47 H 4.894387 6.878348 5.989843 4.918711 4.817702 48 H 3.550520 5.137172 4.551642 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210312087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000010 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3498 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2449 1406. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000152 -0.000001056 -0.000000779 2 9 0.000000003 -0.000000219 -0.000000193 3 9 0.000000976 0.000001368 0.000000548 4 8 0.000000277 0.000000392 0.000000101 5 7 -0.000000621 0.000000372 0.000000547 6 7 -0.000000796 0.000000345 0.000000802 7 7 -0.000000846 0.000000794 0.000001077 8 7 0.000000077 -0.000000386 -0.000000314 9 7 -0.000000216 -0.000000111 0.000000099 10 6 -0.000000937 0.000000694 0.000001041 11 6 -0.000000698 0.000000392 0.000000841 12 6 -0.000000437 -0.000000073 0.000000182 13 6 0.000000078 0.000000143 -0.000000016 14 6 0.000000271 -0.000000319 -0.000000410 15 6 0.000000804 -0.000000126 -0.000000575 16 6 0.000000094 -0.000000505 -0.000000456 17 6 -0.000000151 -0.000001049 -0.000000781 18 6 -0.000000084 -0.000000692 -0.000000440 19 6 -0.000000371 -0.000000124 -0.000000135 20 6 -0.000000131 -0.000000540 -0.000000414 21 6 -0.000000386 -0.000000843 -0.000000455 22 6 -0.000000396 -0.000000744 -0.000000318 23 6 -0.000000169 -0.000000320 -0.000000135 24 6 0.000000080 -0.000000029 -0.000000004 25 6 0.000000083 -0.000000136 -0.000000138 26 6 0.000000311 0.000000325 0.000000107 27 6 0.000000520 0.000000759 0.000000331 28 6 0.000000679 0.000000991 0.000000412 29 6 0.000000638 0.000000815 0.000000290 30 6 0.000000353 0.000000418 0.000000150 31 6 0.000000185 0.000000199 0.000000044 32 1 -0.000001015 0.000000848 0.000001279 33 1 -0.000000631 0.000000450 0.000000762 34 1 0.000000141 0.000000136 0.000000085 35 1 0.000000171 -0.000000467 -0.000000467 36 1 -0.000000382 -0.000001333 -0.000000880 37 1 -0.000000626 -0.000001161 -0.000000547 38 1 -0.000000671 -0.000000939 -0.000000387 39 1 0.000000248 0.000000303 0.000000075 40 1 0.000000334 0.000000072 -0.000000116 41 1 0.000000599 0.000000888 0.000000367 42 1 0.000000760 0.000001016 0.000000367 43 1 0.000000309 0.000000270 0.000000033 44 1 -0.000000527 -0.000000251 0.000000174 45 1 -0.000000530 -0.000000258 0.000000107 46 1 0.000000922 0.000000071 -0.000000480 47 1 0.000000921 -0.000000404 -0.000000860 48 1 0.000000938 0.000000023 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001368 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000036 Search for a local minimum. Step number 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 19 107 DE= 2.46D-11 DEPred=-2.03D-12 R=-1.21D+01 Trust test=-1.21D+01 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00232 0.00280 0.00306 0.00366 0.00772 Eigenvalues --- 0.00900 0.00998 0.01381 0.01544 0.01660 Eigenvalues --- 0.01807 0.01890 0.02042 0.02075 0.02079 Eigenvalues --- 0.02139 0.02152 0.02183 0.02186 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02317 0.02408 Eigenvalues --- 0.02460 0.02500 0.02783 0.03156 0.04422 Eigenvalues --- 0.04709 0.04886 0.05198 0.05450 0.05572 Eigenvalues --- 0.05620 0.06092 0.06529 0.06919 0.07302 Eigenvalues --- 0.07908 0.08327 0.08887 0.09636 0.12690 Eigenvalues --- 0.14895 0.15524 0.15782 0.15932 0.15982 Eigenvalues --- 0.15988 0.16003 0.16007 0.16010 0.16016 Eigenvalues --- 0.16034 0.16133 0.16142 0.16884 0.18918 Eigenvalues --- 0.19337 0.19794 0.21433 0.21806 0.21989 Eigenvalues --- 0.22363 0.22998 0.23023 0.23589 0.23775 Eigenvalues --- 0.23913 0.24583 0.24719 0.24916 0.24962 Eigenvalues --- 0.25103 0.25160 0.25406 0.25879 0.26747 Eigenvalues --- 0.28118 0.29379 0.30459 0.30642 0.32062 Eigenvalues --- 0.33356 0.33590 0.34375 0.34475 0.34539 Eigenvalues --- 0.34614 0.34727 0.34810 0.35312 0.35361 Eigenvalues --- 0.35425 0.35478 0.35487 0.35511 0.35566 Eigenvalues --- 0.35785 0.36000 0.36139 0.36267 0.37144 Eigenvalues --- 0.39153 0.39791 0.41292 0.42274 0.42675 Eigenvalues --- 0.43265 0.44519 0.45398 0.45574 0.46766 Eigenvalues --- 0.46994 0.47118 0.47564 0.47939 0.48026 Eigenvalues --- 0.48232 0.48911 0.49848 0.50979 0.51206 Eigenvalues --- 0.53259 0.53949 0.54853 0.56257 0.59469 Eigenvalues --- 0.63773 0.65824 1.26676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.10548334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32301308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 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1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 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-3.12461 D102 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.541582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972963 6.685674 2 9 0 -2.018489 10.802733 2.800190 3 9 0 2.366568 9.395206 -0.054850 4 8 0 1.083374 8.432578 4.455565 5 7 0 1.115340 11.190446 5.099050 6 7 0 2.097019 10.918151 5.982104 7 7 0 2.730069 12.575627 4.579128 8 7 0 -0.484683 7.382127 6.489050 9 7 0 3.758517 4.215878 11.982160 10 6 0 3.039220 11.773528 5.629296 11 6 0 1.511166 12.175276 4.271193 12 6 0 -0.112702 10.433349 5.106643 13 6 0 -0.057033 9.194296 4.172751 14 6 0 -1.349042 8.335060 4.371641 15 6 0 -1.352184 7.108873 3.451827 16 6 0 -1.469127 7.889815 5.802132 17 6 0 -2.181898 7.279898 8.045554 18 6 0 -0.861542 7.036549 7.767931 19 6 0 2.977805 4.698299 11.269392 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111914 6.374154 10.061044 22 6 0 0.817369 5.800551 10.912226 23 6 0 2.015285 5.290120 10.393831 24 6 0 2.267877 5.364755 9.018333 25 6 0 1.329339 5.937676 8.175095 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173926 9.306742 1.963449 28 6 0 1.281476 9.742295 0.651783 29 6 0 0.308406 10.522349 0.047121 30 6 0 -0.810996 10.873872 0.793771 31 6 0 -0.916157 10.437340 2.103754 32 1 0 3.982972 11.823851 6.155273 33 1 0 0.886163 12.564611 3.479427 34 1 0 0.931535 8.013624 5.323168 35 1 0 -2.212460 8.963237 4.133952 36 1 0 -2.731952 7.071851 8.951961 37 1 0 -1.024045 6.787049 10.479753 38 1 0 0.627616 5.751959 11.979089 39 1 0 3.196228 4.971220 8.618318 40 1 0 1.519971 5.990400 7.109047 41 1 0 1.954607 8.701573 2.407149 42 1 0 0.428272 10.844587 -0.981052 43 1 0 -1.604695 11.481729 0.373490 44 1 0 -0.937375 11.088961 4.820666 45 1 0 -0.265806 10.108333 6.137468 46 1 0 -0.463419 6.500624 3.634177 47 1 0 -2.239529 6.496792 3.633183 48 1 0 -1.354694 7.415222 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430696 3.905888 5.599210 2.832125 0.000000 6 N 5.895809 5.203394 6.231921 3.088020 1.348192 7 N 7.617032 5.371832 5.632136 4.460015 2.190068 8 N 2.554161 5.259353 7.416518 2.774402 4.358378 9 N 9.345095 12.691298 13.177730 9.032529 10.149295 10 C 7.181378 5.875942 6.198257 4.045358 2.079052 11 C 6.595178 4.062780 5.212979 3.771576 1.346074 12 C 4.082165 3.014663 5.819410 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875669 2.435816 3.841293 15 C 3.714191 3.809619 5.599394 2.948157 5.045915 16 C 1.736538 4.218833 7.161215 2.936511 4.250642 17 C 1.714008 6.320674 9.527834 4.987854 5.903054 18 C 2.541483 6.340436 8.785207 4.086975 5.318444 19 C 8.186118 11.573870 12.274893 7.997621 9.148216 20 C 3.980877 7.626936 9.489133 4.766858 6.027178 21 C 4.697981 8.715925 10.844396 6.089927 7.023119 22 C 6.071660 9.943292 11.644669 6.977592 7.933018 23 C 6.761599 10.213894 11.231655 6.782809 7.978625 24 C 6.292323 9.306441 9.928591 5.624361 7.115321 25 C 4.977393 7.985383 8.986788 4.485525 6.090931 26 C 5.255761 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027824 4.680057 29 C 7.827124 3.615584 2.348804 4.939848 5.159408 30 C 6.910547 2.342822 3.606040 4.791377 4.727200 31 C 5.590323 1.354131 4.064713 3.680789 3.696749 32 H 7.958656 6.951029 6.861247 4.774663 3.120917 33 H 6.794844 3.464474 4.972710 4.250345 2.136359 34 H 4.125040 4.779874 5.735082 0.975352 3.190018 35 H 2.837853 2.280415 6.220945 3.353738 4.118996 36 H 2.449669 7.229994 10.607334 6.051930 6.827108 37 H 4.422243 8.722978 11.369987 6.590889 7.274534 38 H 6.770291 10.805757 12.693025 7.999803 8.783504 39 H 7.118047 9.749381 9.771582 5.811511 7.442722 40 H 4.918929 7.365154 7.976895 3.632604 5.589659 41 H 6.558009 4.511634 2.590806 2.242190 3.761009 42 H 8.861001 4.504017 2.591438 5.983624 6.128566 43 H 7.348251 2.553651 4.506439 5.760762 5.460253 44 H 4.157632 2.309341 6.128254 3.357542 2.073990 45 H 3.482613 3.832951 6.766294 2.730794 2.038834 46 H 4.209657 4.649938 5.476893 2.607622 5.160694 47 H 3.466761 4.391340 6.574079 3.932590 5.952672 48 H 4.608267 3.474725 4.879402 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407453 6.399600 0.000000 9 N 9.147771 11.213742 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899210 0.000000 11 C 2.202454 1.319406 5.645934 11.307591 2.083457 12 C 2.425764 3.598468 3.370366 10.045697 3.464658 13 C 3.299300 4.400737 2.971881 10.016484 4.284944 14 C 4.597965 5.887666 2.477623 10.048623 5.715033 15 C 5.727993 6.915273 3.170481 10.356412 6.766447 16 C 4.681944 6.409823 1.303354 8.889253 5.953007 17 C 5.983631 8.011759 2.305145 7.757166 7.300074 18 C 5.197027 7.331407 1.377311 6.860092 6.498360 19 C 8.210831 10.337955 6.484091 1.162016 9.048387 20 C 5.583642 7.822402 2.460840 5.391210 6.796484 21 C 6.493461 8.751374 3.730162 4.830019 7.663111 22 C 7.220348 9.469330 4.874548 3.508034 8.277827 23 C 7.151555 9.348813 5.086615 2.591456 8.110722 24 C 6.331515 8.480380 4.247783 3.510869 7.290605 25 C 5.495787 7.678244 2.867031 4.833140 6.592568 26 C 4.047799 4.375077 4.429344 11.356320 4.673521 27 C 4.427000 4.466427 5.190008 11.531330 4.796122 28 C 5.519064 5.054723 6.539373 12.847353 5.656077 29 C 6.211266 5.533488 7.210300 13.932696 6.339044 30 C 5.947883 5.455643 6.688420 13.798166 6.246266 31 C 4.934776 4.898440 5.362025 12.575456 5.464417 32 H 2.099309 2.149225 6.308745 9.585627 1.081598 33 H 3.231160 2.146963 6.147779 12.257579 3.143788 34 H 3.198254 4.959859 1.940036 8.170488 4.321219 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850768 8.902073 3.348495 7.711347 8.151827 37 H 6.858272 9.078458 4.070718 5.633920 8.056180 38 H 8.050621 10.283102 5.833969 3.487420 9.077169 39 H 6.597262 8.623188 4.888289 3.493157 7.431709 40 H 5.087800 7.157517 2.517924 5.648651 6.159736 41 H 4.208777 4.508562 4.934875 10.726435 4.582088 42 H 7.160703 6.261818 8.283992 14.935702 7.167753 43 H 6.743654 6.137930 7.447230 14.707749 7.019586 44 H 3.253561 3.964677 4.090116 10.980787 4.115315 45 H 2.502575 4.182252 2.757483 9.223700 3.735546 46 H 5.619889 6.927984 2.987942 9.629830 6.637206 47 H 6.623556 7.908474 3.466883 10.530173 7.726163 48 H 6.082408 6.931893 4.177895 11.320043 6.979333 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965326 2.520032 1.502987 2.479412 17 C 7.200642 4.781529 4.814413 3.912116 4.671189 18 C 6.653077 4.379665 4.269476 3.668593 4.344505 19 C 10.345579 8.967804 8.932331 8.917769 9.256025 20 C 7.362031 5.360788 5.283602 4.931353 5.474617 21 C 8.355224 6.404932 6.529028 6.143691 6.764601 22 C 9.231565 7.485496 7.596224 7.341412 7.878847 23 C 9.227470 7.676945 7.631444 7.540367 7.927114 24 C 8.336135 6.830748 6.599262 6.595192 6.865332 25 C 7.360786 5.630804 5.342879 5.233301 5.556215 26 C 3.298544 2.513519 1.523521 2.534445 2.996440 27 C 3.697012 3.578312 2.531584 3.620624 3.664304 28 C 4.367182 4.718799 3.806458 4.768362 4.659541 29 C 4.692716 5.077797 4.349494 5.121801 5.099157 30 C 4.379332 4.391189 3.847979 4.419979 4.640406 31 C 3.689188 3.108521 2.562031 3.122544 3.617473 32 H 3.127792 4.450580 5.212159 6.616901 7.616005 33 H 1.081251 2.861440 3.567820 4.866343 5.897121 34 H 4.331509 2.644311 1.922164 2.491938 3.088019 35 H 4.919494 2.741595 2.168123 1.093890 2.155003 36 H 8.121489 5.739914 5.873739 4.948482 5.670680 37 H 8.602703 6.557161 6.819694 6.309596 7.042940 38 H 10.072304 8.348293 8.559050 8.273624 8.858613 39 H 8.581104 7.288053 6.941264 7.071715 7.207651 40 H 6.804864 5.139556 4.623172 4.606740 4.782835 41 H 3.967104 3.815767 2.721548 3.861043 3.816138 42 H 5.525348 6.125504 5.433292 6.173159 6.064321 43 H 5.038024 5.072266 4.697020 5.094320 5.353671 44 H 2.734474 1.091648 2.187361 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170089 46 H 6.042057 4.213963 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229200 0.000000 21 C 4.719913 3.027772 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451532 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241377 5.755245 10.300164 6.765642 27 C 4.871232 7.236135 6.556593 10.540033 7.376695 28 C 6.125651 8.527966 7.909056 11.876576 8.756629 29 C 6.573433 8.982763 8.551637 12.922253 9.550058 30 C 5.866977 8.208799 7.960309 12.737007 9.094015 31 C 4.524784 6.846644 6.606911 11.493844 7.764302 32 H 6.732513 7.888364 6.999161 8.828253 7.084296 33 H 5.726785 7.628283 7.211464 11.266649 8.067328 34 H 2.451104 4.200381 3.185384 7.108880 3.792866 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826420 2.740228 2.728119 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280206 9.778164 6.913797 42 H 7.638219 10.049856 9.628576 13.940959 10.620976 43 H 6.510790 8.766363 8.659658 13.628460 9.868003 44 H 3.388299 5.143705 5.011404 9.887126 6.131576 45 H 2.546027 3.913087 3.528338 8.131797 4.476685 46 H 2.764296 4.797987 4.187319 8.566615 5.081695 47 H 2.690423 4.481696 4.391620 9.421616 5.574943 48 H 3.434131 5.704591 5.400961 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037596 9.080600 9.038035 7.930064 6.717724 27 C 8.707726 9.617750 9.376165 8.155205 7.068189 28 C 10.090595 11.001338 10.736286 9.493946 8.430756 29 C 10.847251 11.857695 11.719389 10.531997 9.387518 30 C 10.325624 11.435615 11.459813 10.366931 9.134058 31 C 8.970772 10.104163 10.188847 9.147710 7.883553 32 H 7.856356 8.302396 8.032858 7.270391 6.765243 33 H 9.090412 10.050062 10.099610 9.188392 8.134001 34 H 5.120948 6.012345 5.856928 4.738835 3.549830 35 H 6.800446 8.070159 8.399507 7.541862 6.166782 36 H 2.929410 4.249297 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262536 9.057902 8.684975 7.412169 6.426453 42 H 11.924950 12.924541 12.757691 11.549909 10.427115 43 H 11.052801 12.215038 12.322643 11.275970 10.010501 44 H 7.097348 8.255514 8.567667 7.788490 6.551788 45 H 5.418692 6.521393 6.821670 6.100858 4.908237 46 H 6.437714 7.422972 7.300836 6.143233 4.914349 47 H 6.771941 7.925519 8.078729 7.113231 5.803309 48 H 7.827887 8.929390 8.929061 7.816116 6.534956 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649032 5.638969 6.474516 7.246094 7.254674 33 H 3.121883 3.604817 4.014637 4.035513 3.598847 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993999 5.048543 4.095294 36 H 7.295114 8.312034 9.598533 10.022270 9.203342 37 H 8.338221 9.149173 10.518456 11.160991 10.515026 38 H 10.059378 10.641803 12.027393 12.854197 12.386078 39 H 8.155159 8.195958 9.481303 10.612255 10.588799 40 H 5.896992 6.131480 7.471938 8.478045 8.316514 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729652 3.974617 4.910844 4.965859 4.034615 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320584 3.653290 4.737908 5.443984 5.226282 47 H 4.006246 4.726045 5.640879 5.962963 5.409417 48 H 2.663620 3.188239 3.928232 4.239073 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506819 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433170 4.951919 4.910491 0.000000 35 H 2.824019 7.117038 4.795807 3.492951 0.000000 36 H 7.843569 8.688681 8.556272 5.241775 5.201964 37 H 9.137485 8.315090 9.275435 5.649703 6.813026 38 H 11.038944 9.057765 10.896023 7.036248 8.940052 39 H 9.446148 7.324213 9.455378 5.024248 8.080820 40 H 7.124812 6.403531 7.536319 2.762074 5.623166 41 H 3.368415 5.283117 4.149026 3.165931 4.518270 42 H 3.389596 8.032558 4.802501 6.928984 6.056088 43 H 2.135099 8.047863 4.125997 6.554352 4.566536 44 H 2.794042 5.150830 2.702176 3.633597 2.572182 45 H 4.099030 4.582078 3.798094 2.546471 3.019070 46 H 4.247929 7.379910 6.214279 2.662284 3.061599 47 H 4.429265 8.570765 6.827300 3.900317 2.516914 48 H 3.068386 7.874463 5.718095 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309157 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298197 4.957104 4.301407 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815028 10.103622 7.350903 5.444926 42 H 11.085364 12.244300 13.926229 11.589043 9.497612 43 H 9.711226 11.158573 13.134056 11.550445 9.235040 44 H 6.035336 7.109095 9.065087 8.302745 6.104961 45 H 4.819074 5.519176 7.341712 6.673097 4.592421 46 H 5.809592 6.874464 8.449166 6.369752 4.033470 47 H 5.372390 6.959682 8.856040 7.531692 5.145085 48 H 6.701135 8.108010 9.919667 8.081814 5.695773 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459623 5.965286 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492367 6.400427 6.061849 4.762901 4.395575 47 H 4.894384 6.878346 5.989843 4.918713 4.817702 48 H 3.550520 5.137169 4.551638 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212073527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000024 -0.000009 0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3501. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2595 2521. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3501. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000276 -0.000001090 -0.000000791 2 9 -0.000000001 -0.000000231 -0.000000181 3 9 0.000001047 0.000001351 0.000000493 4 8 0.000000393 0.000000264 -0.000000014 5 7 -0.000000842 0.000000488 0.000000312 6 7 -0.000000612 0.000000420 0.000000823 7 7 -0.000000920 0.000000791 0.000001162 8 7 -0.000000088 -0.000000321 -0.000000435 9 7 -0.000000277 -0.000000075 0.000000032 10 6 -0.000000695 0.000000642 0.000001087 11 6 -0.000000861 0.000000259 0.000000958 12 6 -0.000000316 -0.000000331 0.000000083 13 6 -0.000000111 0.000000516 0.000000034 14 6 0.000000314 -0.000000301 -0.000000474 15 6 0.000000826 -0.000000179 -0.000000510 16 6 0.000000342 -0.000000571 -0.000000433 17 6 -0.000000196 -0.000000958 -0.000000777 18 6 -0.000000096 -0.000000763 -0.000000407 19 6 -0.000000156 -0.000000262 0.000000071 20 6 -0.000000146 -0.000000554 -0.000000274 21 6 -0.000000437 -0.000000787 -0.000000598 22 6 -0.000000309 -0.000000756 -0.000000348 23 6 -0.000000307 -0.000000258 -0.000000076 24 6 -0.000000000 -0.000000013 -0.000000129 25 6 0.000000104 -0.000000181 -0.000000165 26 6 0.000000360 0.000000272 0.000000115 27 6 0.000000541 0.000000743 0.000000337 28 6 0.000000513 0.000001056 0.000000519 29 6 0.000000717 0.000000792 0.000000221 30 6 0.000000370 0.000000395 0.000000153 31 6 0.000000138 0.000000275 0.000000061 32 1 -0.000000991 0.000000873 0.000001300 33 1 -0.000000625 0.000000467 0.000000754 34 1 0.000000164 0.000000105 0.000000234 35 1 0.000000122 -0.000000473 -0.000000470 36 1 -0.000000301 -0.000001366 -0.000000858 37 1 -0.000000603 -0.000001094 -0.000000562 38 1 -0.000000634 -0.000000917 -0.000000354 39 1 0.000000268 0.000000254 0.000000096 40 1 0.000000283 0.000000070 -0.000000143 41 1 0.000000620 0.000000907 0.000000357 42 1 0.000000761 0.000001004 0.000000392 43 1 0.000000294 0.000000266 0.000000056 44 1 -0.000000535 -0.000000224 0.000000047 45 1 -0.000000609 -0.000000221 0.000000174 46 1 0.000000909 0.000000081 -0.000000507 47 1 0.000000899 -0.000000401 -0.000000855 48 1 0.000000959 0.000000039 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001366 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000051 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 19 108 DE= -5.46D-11 DEPred=-1.54D-11 R= 3.54D+00 Trust test= 3.54D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00238 0.00267 0.00313 0.00369 0.00774 Eigenvalues --- 0.00904 0.00992 0.01408 0.01537 0.01661 Eigenvalues --- 0.01807 0.01890 0.02043 0.02077 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02187 0.02196 Eigenvalues --- 0.02208 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02317 0.02407 Eigenvalues --- 0.02472 0.02505 0.02783 0.03158 0.04506 Eigenvalues --- 0.04733 0.04915 0.05174 0.05449 0.05568 Eigenvalues --- 0.05622 0.06078 0.06508 0.06894 0.07218 Eigenvalues --- 0.07859 0.08320 0.08894 0.09638 0.12690 Eigenvalues --- 0.14941 0.15488 0.15829 0.15936 0.15981 Eigenvalues --- 0.15988 0.16003 0.16007 0.16010 0.16015 Eigenvalues --- 0.16036 0.16137 0.16151 0.16888 0.18870 Eigenvalues --- 0.19356 0.19783 0.21435 0.21940 0.22062 Eigenvalues --- 0.22367 0.22969 0.23019 0.23615 0.23763 Eigenvalues --- 0.23938 0.24637 0.24708 0.24908 0.24970 Eigenvalues --- 0.25089 0.25184 0.25408 0.25881 0.26804 Eigenvalues --- 0.28220 0.29386 0.30388 0.30643 0.32116 Eigenvalues --- 0.33284 0.33628 0.34394 0.34466 0.34540 Eigenvalues --- 0.34633 0.34728 0.34811 0.35286 0.35354 Eigenvalues --- 0.35424 0.35476 0.35487 0.35508 0.35561 Eigenvalues --- 0.35783 0.36000 0.36119 0.36262 0.37164 Eigenvalues --- 0.39194 0.39773 0.41316 0.42373 0.42656 Eigenvalues --- 0.43304 0.44571 0.45568 0.45824 0.46777 Eigenvalues --- 0.46998 0.47142 0.47520 0.48001 0.48025 Eigenvalues --- 0.48230 0.48798 0.49907 0.51046 0.51535 Eigenvalues --- 0.53240 0.53949 0.54886 0.56234 0.59508 Eigenvalues --- 0.63779 0.65922 1.26681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.26372645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37876998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 -0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00518 D11 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D12 -3.10432 -0.00000 0.00000 -0.00000 -0.00000 -3.10432 D13 0.04525 0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58357 -0.00000 0.00000 0.00001 0.00001 -1.58356 D15 2.55360 0.00000 0.00000 0.00001 0.00001 2.55362 D16 0.51160 0.00000 0.00000 0.00001 0.00001 0.51161 D17 1.51154 -0.00000 0.00000 0.00001 0.00001 1.51155 D18 -0.63448 0.00000 0.00000 0.00001 0.00001 -0.63446 D19 -2.67648 0.00000 0.00000 0.00001 0.00001 -2.67647 D20 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D24 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01294 -0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D30 0.90108 0.00000 0.00000 0.00000 0.00000 0.90108 D31 3.01984 0.00000 0.00000 0.00000 0.00000 3.01985 D32 -1.15020 0.00000 0.00000 0.00000 0.00000 -1.15020 D33 3.03379 -0.00000 0.00000 0.00000 0.00000 3.03379 D34 -1.13063 -0.00000 0.00000 0.00000 0.00000 -1.13063 D35 0.98251 0.00000 0.00000 0.00000 0.00000 0.98251 D36 -1.16052 -0.00000 0.00000 0.00000 0.00000 -1.16052 D37 0.95825 -0.00000 0.00000 0.00000 0.00000 0.95825 D38 3.07139 -0.00000 0.00000 0.00000 0.00000 3.07139 D39 -1.04338 0.00000 0.00000 0.00000 0.00000 -1.04338 D40 1.08498 0.00000 0.00000 0.00000 0.00000 1.08499 D41 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13419 D42 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D43 -1.02970 0.00000 0.00000 0.00000 0.00000 -1.02970 D44 1.03431 -0.00000 0.00000 0.00000 0.00000 1.03431 D45 1.01971 0.00000 0.00000 0.00000 0.00000 1.01971 D46 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D47 -1.07110 -0.00000 0.00000 0.00000 0.00000 -1.07110 D48 -0.01880 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0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 -0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000025 0.000004 NO Predicted change in Energy=-1.054514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972968 6.685674 2 9 0 -2.018490 10.802725 2.800188 3 9 0 2.366578 9.395220 -0.054845 4 8 0 1.083378 8.432580 4.455566 5 7 0 1.115330 11.190451 5.099052 6 7 0 2.097017 10.918154 5.982097 7 7 0 2.730046 12.575650 4.579134 8 7 0 -0.484681 7.382120 6.489046 9 7 0 3.758509 4.215860 11.982159 10 6 0 3.039209 11.773542 5.629291 11 6 0 1.511143 12.175293 4.271203 12 6 0 -0.112706 10.433346 5.106643 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349037 8.335053 4.371637 15 6 0 -1.352171 7.108865 3.451825 16 6 0 -1.469124 7.889810 5.802129 17 6 0 -2.181893 7.279906 8.045555 18 6 0 -0.861540 7.036549 7.767930 19 6 0 2.977799 4.698285 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111895 6.374193 10.061048 22 6 0 0.817386 5.800586 10.912231 23 6 0 2.015281 5.290110 10.393830 24 6 0 2.267855 5.364706 9.018327 25 6 0 1.329320 5.937631 8.175088 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173932 9.306748 1.963452 28 6 0 1.281483 9.742304 0.651786 29 6 0 0.308411 10.522353 0.047123 30 6 0 -0.810994 10.873871 0.793771 31 6 0 -0.916156 10.437337 2.103753 32 1 0 3.982965 11.823866 6.155263 33 1 0 0.886133 12.564632 3.479445 34 1 0 0.931540 8.013624 5.323169 35 1 0 -2.212458 8.963226 4.133945 36 1 0 -2.731945 7.071862 8.951964 37 1 0 -1.024008 6.787123 10.479760 38 1 0 0.627648 5.752025 11.979098 39 1 0 3.196190 4.971137 8.618308 40 1 0 1.519937 5.990326 7.109036 41 1 0 1.954615 8.701583 2.407152 42 1 0 0.428277 10.844593 -0.981049 43 1 0 -1.604696 11.481725 0.373490 44 1 0 -0.937382 11.088953 4.820664 45 1 0 -0.265811 10.108330 6.137468 46 1 0 -0.463405 6.500618 3.634181 47 1 0 -2.239515 6.496782 3.633177 48 1 0 -1.354677 7.415213 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787179 0.000000 5 N 5.430684 3.905885 5.599208 2.832128 0.000000 6 N 5.895802 5.203390 6.231906 3.088015 1.348193 7 N 7.617019 5.371825 5.632140 4.460024 2.190068 8 N 2.554162 5.259352 7.416519 2.774404 4.358384 9 N 9.345094 12.691300 13.177735 9.032533 10.149309 10 C 7.181370 5.875937 6.198246 4.045360 2.079053 11 C 6.595163 4.062775 5.212990 3.771588 1.346074 12 C 4.082153 3.014663 5.819409 2.420244 1.442685 13 C 4.030377 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714199 3.809622 5.599397 2.948154 5.045916 16 C 1.736538 4.218831 7.161216 2.936511 4.250641 17 C 1.714008 6.320667 9.527834 4.987852 5.903044 18 C 2.541483 6.340432 8.785208 4.086974 5.318442 19 C 8.186117 11.573871 12.274897 7.997624 9.148229 20 C 3.980877 7.626934 9.489135 4.766859 6.027180 21 C 4.697982 8.715911 10.844386 6.089914 7.023093 22 C 6.071661 9.943281 11.644661 6.977583 7.932999 23 C 6.761598 10.213894 11.231658 6.782812 7.978635 24 C 6.292321 9.306453 9.928607 5.624377 7.115359 25 C 4.977391 7.985395 8.986803 4.485544 6.090970 26 C 5.255757 2.374225 3.622611 2.353468 3.021827 27 C 6.417351 3.623484 2.346008 2.642537 3.658381 28 C 7.585747 4.077983 1.340607 4.027824 4.680054 29 C 7.827121 3.615584 2.348804 4.939848 5.159405 30 C 6.910543 2.342822 3.606040 4.791376 4.727197 31 C 5.590318 1.354131 4.064713 3.680789 3.696746 32 H 7.958651 6.951023 6.861230 4.774662 3.120917 33 H 6.794825 3.464468 4.972735 4.250362 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190021 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051928 6.827096 37 H 4.422244 8.722951 11.369967 6.590866 7.274482 38 H 6.770292 10.805740 12.693011 7.999787 8.783470 39 H 7.118045 9.749402 9.771609 5.811538 7.442782 40 H 4.918925 7.365177 7.976923 3.632642 5.589727 41 H 6.558010 4.511634 2.590806 2.242191 3.761009 42 H 8.860999 4.504017 2.591438 5.983624 6.128563 43 H 7.348245 2.553650 4.506439 5.760762 5.460249 44 H 4.157617 2.309339 6.128252 3.357542 2.073989 45 H 3.482600 3.832950 6.766294 2.730795 2.038835 46 H 4.209663 4.649942 5.476900 2.607621 5.160696 47 H 3.466774 4.391341 6.574081 3.932589 5.952672 48 H 4.608275 3.474730 4.879402 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407459 6.399609 0.000000 9 N 9.147789 11.213768 7.629165 0.000000 10 C 1.320563 1.357126 5.695750 9.899236 0.000000 11 C 2.202454 1.319406 5.645941 11.307611 2.083457 12 C 2.425765 3.598468 3.370368 10.045703 3.464658 13 C 3.299295 4.400740 2.971882 10.016487 4.284943 14 C 4.597965 5.887668 2.477622 10.048622 5.715033 15 C 5.727989 6.915277 3.170476 10.356405 6.766446 16 C 4.681946 6.409824 1.303353 8.889253 5.953009 17 C 5.983626 8.011749 2.305145 7.757165 7.300069 18 C 5.197029 7.331408 1.377311 6.860092 6.498363 19 C 8.210848 10.337978 6.484091 1.162016 9.048411 20 C 5.583648 7.822409 2.460840 5.391210 6.796493 21 C 6.493436 8.751347 3.730159 4.830020 7.663086 22 C 7.220331 9.469313 4.874545 3.508034 8.277811 23 C 7.151569 9.348833 5.086615 2.591456 8.110742 24 C 6.331561 8.480434 4.247785 3.510868 7.290660 25 C 5.495833 7.678295 2.867035 4.833140 6.592622 26 C 4.047791 4.375078 4.429344 11.356323 4.673515 27 C 4.426987 4.466430 5.190009 11.531334 4.796114 28 C 5.519051 5.054725 6.539373 12.847357 5.656066 29 C 6.211255 5.533486 7.210301 13.932700 6.339033 30 C 5.947875 5.455638 6.688420 13.798169 6.246257 31 C 4.934769 4.898436 5.362025 12.575459 5.464410 32 H 2.099310 2.149225 6.308755 9.585658 1.081598 33 H 3.231160 2.146963 6.147785 12.257597 3.143788 34 H 3.198252 4.959868 1.940039 8.170491 4.321222 35 H 5.080254 6.138090 3.321387 10.944606 6.141168 36 H 6.850762 8.902060 3.348495 7.711343 8.151820 37 H 6.858220 9.078400 4.070711 5.633921 8.056125 38 H 8.050587 10.283064 5.833965 3.487421 9.077132 39 H 6.597332 8.623273 4.888293 3.493156 7.431795 40 H 5.087878 7.157602 2.517930 5.648651 6.159823 41 H 4.208764 4.508569 4.934877 10.726439 4.582080 42 H 7.160692 6.261815 8.283993 14.935706 7.167741 43 H 6.743646 6.137923 7.447230 14.707752 7.019577 44 H 3.253564 3.964673 4.090116 10.980793 4.115315 45 H 2.502581 4.182253 2.757486 9.223706 3.735550 46 H 5.619883 6.927992 2.987935 9.629819 6.637205 47 H 6.623554 7.908477 3.466879 10.530166 7.726163 48 H 6.082401 6.931895 4.177890 11.320034 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200629 4.781518 4.814409 3.912116 4.671194 18 C 6.653075 4.379661 4.269475 3.668592 4.344504 19 C 10.345596 8.967809 8.932334 8.917768 9.256018 20 C 7.362035 5.360787 5.283602 4.931353 5.474614 21 C 8.355197 6.404908 6.529014 6.143687 6.764603 22 C 9.231546 7.485478 7.596213 7.341408 7.878847 23 C 9.227484 7.676949 7.631446 7.540366 7.927108 24 C 8.336180 6.830772 6.599277 6.595194 6.865320 25 C 7.360829 5.630830 5.342896 5.233304 5.556203 26 C 3.298549 2.513518 1.523521 2.534446 2.996442 27 C 3.697022 3.578311 2.531584 3.620625 3.664306 28 C 4.367191 4.718798 3.806458 4.768362 4.659544 29 C 4.692721 5.077796 4.349494 5.121801 5.099160 30 C 4.379332 4.391188 3.847979 4.419979 4.640408 31 C 3.689188 3.108520 2.562030 3.122544 3.617476 32 H 3.127793 4.450581 5.212156 6.616901 7.616002 33 H 1.081251 2.861439 3.567829 4.866347 5.897132 34 H 4.331519 2.644312 1.922165 2.491939 3.088017 35 H 4.919494 2.741597 2.168124 1.093890 2.155003 36 H 8.121473 5.739902 5.873735 4.948482 5.670686 37 H 8.602647 6.557118 6.819669 6.309587 7.042945 38 H 10.072267 8.348264 8.559034 8.273619 8.858616 39 H 8.581175 7.288093 6.941288 7.071720 7.207635 40 H 6.804939 5.139604 4.623204 4.606746 4.782816 41 H 3.967116 3.815767 2.721548 3.861045 3.816140 42 H 5.525352 6.125503 5.433292 6.173159 6.064324 43 H 5.038021 5.072265 4.697019 5.094320 5.353674 44 H 2.734468 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170089 46 H 6.042066 4.213963 2.776884 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300167 6.765642 27 C 4.871232 7.236133 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573433 8.982761 8.551636 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737010 9.094014 31 C 4.524782 6.846639 6.606909 11.493847 7.764301 32 H 6.732516 7.888362 6.999166 8.828282 7.084308 33 H 5.726784 7.628268 7.211461 11.266665 8.067330 34 H 2.451106 4.200380 3.185384 7.108882 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826414 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674020 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778168 6.913798 42 H 7.638219 10.049854 9.628575 13.940963 10.620976 43 H 6.510788 8.766358 8.659655 13.628462 9.868002 44 H 3.388295 5.143692 5.011398 9.887131 6.131574 45 H 2.546025 3.913074 3.528333 8.131803 4.476684 46 H 2.764295 4.797991 4.187317 8.566605 5.081690 47 H 2.690425 4.481705 4.391622 9.421609 5.574942 48 H 3.434131 5.704595 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038037 7.930078 6.717739 27 C 8.707714 9.617741 9.376168 8.155220 7.068205 28 C 10.090583 11.001329 10.736289 9.493961 8.430771 29 C 10.847239 11.857686 11.719391 10.532011 9.387532 30 C 10.325612 11.435605 11.459814 10.366944 9.134071 31 C 8.970759 10.104153 10.188849 9.147723 7.883567 32 H 7.856333 8.302382 8.032882 7.270453 6.765301 33 H 9.090385 10.050042 10.099622 9.188433 8.134041 34 H 5.120936 6.012336 5.856930 4.738850 3.549848 35 H 6.800442 8.070155 8.399507 7.541866 6.166787 36 H 2.929415 4.249299 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262526 9.057894 8.684979 7.412186 6.426470 42 H 11.924939 12.924532 12.757693 11.549923 10.427128 43 H 11.052788 12.215027 12.322644 11.275983 10.010513 44 H 7.097325 8.255497 8.567671 7.788512 6.551811 45 H 5.418667 6.521375 6.821674 6.100883 4.908265 46 H 6.437714 7.422970 7.300827 6.143217 4.914332 47 H 6.771951 7.925526 8.078723 7.113214 5.803291 48 H 7.827887 8.929388 8.929054 7.816104 6.534945 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649024 5.638956 6.474501 7.246079 7.254663 33 H 3.121897 3.604840 4.014659 4.035530 3.598855 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338197 9.149150 10.518433 11.160968 10.515001 38 H 10.059361 10.641787 12.027377 12.854181 12.386062 39 H 8.155184 8.195984 9.481329 10.612280 10.588822 40 H 5.897020 6.131510 7.471966 8.478071 8.316539 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320588 3.653296 4.737914 5.443991 5.226287 47 H 4.006246 4.726047 5.640880 5.962964 5.409418 48 H 2.663621 3.188239 3.928232 4.239076 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506810 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951921 4.910504 0.000000 35 H 2.824019 7.117040 4.795807 3.492953 0.000000 36 H 7.843564 8.688676 8.556253 5.241774 5.201964 37 H 9.137460 8.315036 9.275379 5.649682 6.813017 38 H 11.038927 9.057729 10.895986 7.036233 8.940047 39 H 9.446171 7.324309 9.455445 5.024272 8.080827 40 H 7.124838 6.403623 7.536388 2.762113 5.623173 41 H 3.368415 5.283105 4.149050 3.165932 4.518271 42 H 3.389596 8.032543 4.802517 6.928984 6.056087 43 H 2.135099 8.047852 4.126000 6.554353 4.566535 44 H 2.794040 5.150831 2.702166 3.633597 2.572182 45 H 4.099030 4.582083 3.798089 2.546473 3.019073 46 H 4.247934 7.379907 6.214294 2.662281 3.061599 47 H 4.429266 8.570764 6.827307 3.900317 2.516913 48 H 3.068389 7.874455 5.718107 3.756726 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309174 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298186 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815007 10.103607 7.350931 5.444959 42 H 11.085362 12.244278 13.926213 11.589067 9.497637 43 H 9.711221 11.158548 13.134038 11.550467 9.235063 44 H 6.035322 7.109051 9.065059 8.302782 6.105003 45 H 4.819060 5.519128 7.341682 6.673138 4.592472 46 H 5.809597 6.874469 8.449168 6.369731 4.033443 47 H 5.372402 6.959702 8.856053 7.531667 5.145053 48 H 6.701142 8.108013 9.919668 8.081799 5.695756 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514082 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492372 6.400434 6.061854 4.762900 4.395574 47 H 4.894386 6.878347 5.989843 4.918711 4.817703 48 H 3.550518 5.137171 4.551642 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210755108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000018 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1008. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3247 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1008. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000158 -0.000001048 -0.000000767 2 9 -0.000000062 -0.000000198 -0.000000164 3 9 0.000000923 0.000001384 0.000000577 4 8 0.000000258 0.000000405 0.000000087 5 7 -0.000000543 0.000000150 0.000000786 6 7 -0.000000800 0.000000471 0.000000654 7 7 -0.000000694 0.000000832 0.000001097 8 7 -0.000000004 -0.000000335 -0.000000370 9 7 -0.000000308 -0.000000062 0.000000019 10 6 -0.000001047 0.000000594 0.000001132 11 6 -0.000000782 0.000000437 0.000000767 12 6 -0.000000371 0.000000005 0.000000215 13 6 0.000000113 0.000000052 0.000000014 14 6 0.000000261 -0.000000316 -0.000000399 15 6 0.000000792 -0.000000136 -0.000000561 16 6 0.000000200 -0.000000579 -0.000000391 17 6 -0.000000222 -0.000001080 -0.000000722 18 6 -0.000000022 -0.000000645 -0.000000569 19 6 -0.000000008 -0.000000330 0.000000187 20 6 -0.000000147 -0.000000547 -0.000000380 21 6 -0.000000431 -0.000000836 -0.000000460 22 6 -0.000000614 -0.000000655 -0.000000275 23 6 -0.000000235 -0.000000288 -0.000000188 24 6 0.000000106 -0.000000006 -0.000000207 25 6 0.000000039 -0.000000086 -0.000000221 26 6 0.000000317 0.000000326 0.000000119 27 6 0.000000526 0.000000753 0.000000323 28 6 0.000000742 0.000000978 0.000000353 29 6 0.000000633 0.000000812 0.000000310 30 6 0.000000349 0.000000426 0.000000135 31 6 0.000000228 0.000000199 -0.000000011 32 1 -0.000001018 0.000000864 0.000001267 33 1 -0.000000677 0.000000483 0.000000673 34 1 0.000000142 0.000000147 0.000000095 35 1 0.000000173 -0.000000456 -0.000000467 36 1 -0.000000394 -0.000001338 -0.000000872 37 1 -0.000000615 -0.000001169 -0.000000546 38 1 -0.000000660 -0.000000957 -0.000000331 39 1 0.000000310 0.000000282 0.000000073 40 1 0.000000343 0.000000070 -0.000000102 41 1 0.000000596 0.000000889 0.000000379 42 1 0.000000765 0.000001013 0.000000367 43 1 0.000000306 0.000000274 0.000000032 44 1 -0.000000557 -0.000000236 0.000000151 45 1 -0.000000543 -0.000000253 0.000000079 46 1 0.000000921 0.000000081 -0.000000482 47 1 0.000000931 -0.000000400 -0.000000865 48 1 0.000000938 0.000000023 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001384 RMS 0.000000562 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 0.000000052 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 19 109 DE= 1.50D-11 DEPred=-1.05D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00227 0.00284 0.00301 0.00362 0.00771 Eigenvalues --- 0.00901 0.01004 0.01370 0.01556 0.01657 Eigenvalues --- 0.01807 0.01889 0.02043 0.02076 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02186 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02266 0.02272 0.02320 0.02411 Eigenvalues --- 0.02453 0.02499 0.02784 0.03152 0.04395 Eigenvalues --- 0.04708 0.04855 0.05197 0.05457 0.05572 Eigenvalues --- 0.05620 0.06110 0.06531 0.06929 0.07381 Eigenvalues --- 0.07940 0.08321 0.08894 0.09630 0.12697 Eigenvalues --- 0.14907 0.15518 0.15783 0.15935 0.15982 Eigenvalues --- 0.15990 0.16003 0.16007 0.16011 0.16015 Eigenvalues --- 0.16039 0.16138 0.16144 0.16883 0.18925 Eigenvalues --- 0.19348 0.19796 0.21445 0.21640 0.21992 Eigenvalues --- 0.22336 0.22988 0.23023 0.23626 0.23766 Eigenvalues --- 0.23923 0.24505 0.24718 0.24930 0.24980 Eigenvalues --- 0.25105 0.25156 0.25415 0.25875 0.26725 Eigenvalues --- 0.28169 0.29379 0.30451 0.30626 0.32099 Eigenvalues --- 0.33366 0.33653 0.34364 0.34474 0.34540 Eigenvalues --- 0.34609 0.34736 0.34812 0.35320 0.35362 Eigenvalues --- 0.35424 0.35473 0.35490 0.35511 0.35566 Eigenvalues --- 0.35785 0.36001 0.36141 0.36325 0.37159 Eigenvalues --- 0.39200 0.39796 0.41372 0.42368 0.42735 Eigenvalues --- 0.43104 0.44408 0.45104 0.45573 0.46782 Eigenvalues --- 0.47006 0.47154 0.47570 0.47980 0.48053 Eigenvalues --- 0.48237 0.48891 0.49848 0.50850 0.51261 Eigenvalues --- 0.53238 0.53944 0.54891 0.56308 0.59533 Eigenvalues --- 0.63937 0.65863 1.26702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.67306332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27467064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24719 A45 1.98997 0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 -0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D2 3.11787 -0.00000 0.00000 -0.00001 -0.00001 3.11786 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 -0.00000 0.00000 0.00000 0.00000 3.10721 D10 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 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0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.994126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961782 7.972952 6.685672 2 9 0 -2.018488 10.802741 2.800192 3 9 0 2.366555 9.395191 -0.054859 4 8 0 1.083370 8.432579 4.455564 5 7 0 1.115349 11.190441 5.099052 6 7 0 2.097015 10.918148 5.982120 7 7 0 2.730095 12.575604 4.579133 8 7 0 -0.484684 7.382136 6.489052 9 7 0 3.758525 4.215895 11.982163 10 6 0 3.039226 11.773515 5.629315 11 6 0 1.511192 12.175259 4.271188 12 6 0 -0.112698 10.433354 5.106640 13 6 0 -0.057035 9.194298 4.172750 14 6 0 -1.349045 8.335067 4.371643 15 6 0 -1.352195 7.108881 3.451827 16 6 0 -1.469129 7.889819 5.802134 17 6 0 -2.181902 7.279885 8.045550 18 6 0 -0.861544 7.036548 7.767930 19 6 0 2.977812 4.698313 11.269393 20 6 0 0.125555 6.445503 8.681325 21 6 0 -0.111927 6.374128 10.061040 22 6 0 0.817358 5.800529 10.912223 23 6 0 2.015290 5.290130 10.393832 24 6 0 2.267895 5.364793 9.018338 25 6 0 1.329354 5.937709 8.175099 26 6 0 0.056480 9.651384 2.723852 27 6 0 1.173919 9.306736 1.963445 28 6 0 1.281467 9.742286 0.651777 29 6 0 0.308398 10.522343 0.047116 30 6 0 -0.811000 10.873871 0.793769 31 6 0 -0.916159 10.437342 2.103753 32 1 0 3.982973 11.823837 6.155303 33 1 0 0.886203 12.564589 3.479409 34 1 0 0.931532 8.013627 5.323168 35 1 0 -2.212462 8.963248 4.133957 36 1 0 -2.731958 7.071831 8.951954 37 1 0 -1.024071 6.786996 10.479747 38 1 0 0.627594 5.751915 11.979083 39 1 0 3.196258 4.971283 8.618325 40 1 0 1.519997 5.990455 7.109054 41 1 0 1.954598 8.701565 2.407143 42 1 0 0.428262 10.844579 -0.981057 43 1 0 -1.604699 11.481731 0.373489 44 1 0 -0.937366 11.088971 4.820661 45 1 0 -0.265807 10.108339 6.137465 46 1 0 -0.463431 6.500629 3.634173 47 1 0 -2.239541 6.496802 3.633186 48 1 0 -1.354710 7.415231 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898415 0.000000 3 F 8.709115 5.418589 0.000000 4 O 4.641971 4.240218 4.787181 0.000000 5 N 5.430709 3.905894 5.599217 2.832119 0.000000 6 N 5.895811 5.203398 6.231947 3.088026 1.348192 7 N 7.617045 5.371845 5.632146 4.460003 2.190068 8 N 2.554161 5.259352 7.416516 2.774400 4.358371 9 N 9.345096 12.691297 13.177730 9.032528 10.149280 10 C 7.181383 5.875952 6.198285 4.045357 2.079052 11 C 6.595196 4.062792 5.212974 3.771562 1.346074 12 C 4.082180 3.014662 5.819411 2.420243 1.442685 13 C 4.030387 2.884146 4.877173 1.400259 2.493412 14 C 2.843726 3.001171 5.875667 2.435816 3.841292 15 C 3.714182 3.809616 5.599389 2.948160 5.045915 16 C 1.736538 4.218835 7.161214 2.936510 4.250642 17 C 1.714008 6.320681 9.527833 4.987856 5.903065 18 C 2.541483 6.340438 8.785206 4.086975 5.318444 19 C 8.186118 11.573868 12.274892 7.997620 9.148202 20 C 3.980877 7.626937 9.489133 4.766858 6.027173 21 C 4.697980 8.715934 10.844404 6.089936 7.023134 22 C 6.071659 9.943299 11.644676 6.977599 7.933027 23 C 6.761599 10.213893 11.231654 6.782808 7.978613 24 C 6.292324 9.306433 9.928582 5.624350 7.115289 25 C 4.977394 7.985375 8.986777 4.485513 6.090899 26 C 5.255764 2.374225 3.622611 2.353469 3.021833 27 C 6.417354 3.623484 2.346008 2.642538 3.658389 28 C 7.585749 4.077983 1.340606 4.027825 4.680064 29 C 7.827125 3.615584 2.348804 4.939849 5.159416 30 C 6.910551 2.342822 3.606040 4.791377 4.727208 31 C 5.590328 1.354131 4.064713 3.680789 3.696755 32 H 7.958657 6.951039 6.861285 4.774666 3.120917 33 H 6.794868 3.464488 4.972683 4.250324 2.136359 34 H 4.125041 4.779872 5.735083 0.975352 3.190010 35 H 2.837854 2.280414 6.220945 3.353737 4.118996 36 H 2.449668 7.230001 10.607333 6.051933 6.827121 37 H 4.422241 8.722995 11.370002 6.590905 7.274567 38 H 6.770290 10.805769 12.693037 7.999814 8.783525 39 H 7.118048 9.749366 9.771565 5.811492 7.442674 40 H 4.918931 7.365139 7.976875 3.632578 5.589607 41 H 6.558009 4.511634 2.590806 2.242191 3.761013 42 H 8.861003 4.504017 2.591438 5.983624 6.128575 43 H 7.348256 2.553651 4.506439 5.760762 5.460261 44 H 4.157655 2.309339 6.128252 3.357542 2.073991 45 H 3.482626 3.832946 6.766297 2.730794 2.038833 46 H 4.209648 4.649934 5.476885 2.607625 5.160693 47 H 3.466746 4.391338 6.574074 3.932592 5.952671 48 H 4.608259 3.474720 4.879399 3.345556 5.255735 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407441 6.399587 0.000000 9 N 9.147749 11.213708 7.629166 0.000000 10 C 1.320563 1.357126 5.695727 9.899176 0.000000 11 C 2.202454 1.319405 5.645925 11.307569 2.083457 12 C 2.425763 3.598469 3.370366 10.045694 3.464657 13 C 3.299305 4.400736 2.971880 10.016483 4.284947 14 C 4.597965 5.887665 2.477624 10.048625 5.715032 15 C 5.727998 6.915271 3.170486 10.356421 6.766450 16 C 4.681940 6.409821 1.303354 8.889254 5.953002 17 C 5.983631 8.011767 2.305145 7.757166 7.300075 18 C 5.197019 7.331402 1.377311 6.860093 6.498349 19 C 8.210810 10.337923 6.484092 1.162016 9.048355 20 C 5.583629 7.822388 2.460840 5.391211 6.796467 21 C 6.493468 8.751383 3.730164 4.830019 7.663115 22 C 7.220350 9.469332 4.874550 3.508034 8.277825 23 C 7.151536 9.348786 5.086616 2.591456 8.110694 24 C 6.331475 8.480328 4.247781 3.510869 7.290552 25 C 5.495747 7.678196 2.867029 4.833141 6.592519 26 C 4.047813 4.375083 4.429342 11.356319 4.673535 27 C 4.427021 4.466432 5.190006 11.531330 4.796142 28 C 5.519088 5.054735 6.539371 12.847352 5.656102 29 C 6.211287 5.533505 7.210299 13.932695 6.339069 30 C 5.947899 5.455661 6.688419 13.798165 6.246287 31 C 4.934788 4.898453 5.362024 12.575454 5.464432 32 H 2.099309 2.149225 6.308728 9.585585 1.081598 33 H 3.231160 2.146964 6.147772 12.257558 3.143788 34 H 3.198252 4.959844 1.940034 8.170488 4.321210 35 H 5.080250 6.138092 3.321386 10.944605 6.141167 36 H 6.850771 8.902085 3.348495 7.711349 8.151831 37 H 6.858297 9.078491 4.070722 5.633919 8.056206 38 H 8.050635 10.283118 5.833971 3.487420 9.077180 39 H 6.597205 8.623113 4.888286 3.493159 7.431635 40 H 5.087739 7.157446 2.517920 5.648651 6.159665 41 H 4.208799 4.508561 4.934873 10.726434 4.582105 42 H 7.160726 6.261837 8.283991 14.935701 7.167780 43 H 6.743668 6.137950 7.447229 14.707748 7.019607 44 H 3.253558 3.964680 4.090119 10.980787 4.115314 45 H 2.502569 4.182252 2.757481 9.223700 3.735542 46 H 5.619895 6.927978 2.987949 9.629842 6.637208 47 H 6.623557 7.908472 3.466888 10.530183 7.726164 48 H 6.082417 6.931895 4.177900 11.320053 6.979341 11 12 13 14 15 11 C 0.000000 12 C 2.523735 0.000000 13 C 3.369741 1.552581 0.000000 14 C 4.789377 2.543931 1.564330 0.000000 15 C 5.876949 3.914956 2.558542 1.532842 0.000000 16 C 5.439771 2.965331 2.520034 1.502987 2.479412 17 C 7.200656 4.781544 4.814418 3.912116 4.671183 18 C 6.653077 4.379672 4.269478 3.668593 4.344505 19 C 10.345558 8.967802 8.932330 8.917770 9.256033 20 C 7.362024 5.360791 5.283603 4.931354 5.474620 21 C 8.355239 6.404950 6.529038 6.143694 6.764601 22 C 9.231573 7.485510 7.596231 7.341415 7.878849 23 C 9.227452 7.676944 7.631443 7.540368 7.927121 24 C 8.336095 6.830733 6.599252 6.595192 6.865343 25 C 7.360748 5.630788 5.342869 5.233300 5.556227 26 C 3.298543 2.513519 1.523522 2.534445 2.996437 27 C 3.697007 3.578314 2.531584 3.620623 3.664300 28 C 4.367181 4.718801 3.806459 4.768361 4.659536 29 C 4.692721 5.077797 4.349494 5.121799 5.099151 30 C 4.379341 4.391189 3.847979 4.419978 4.640400 31 C 3.689196 3.108520 2.562031 3.122543 3.617469 32 H 3.127792 4.450580 5.212164 6.616901 7.616010 33 H 1.081251 2.861442 3.567811 4.866341 5.897112 34 H 4.331495 2.644310 1.922163 2.491938 3.088024 35 H 4.919497 2.741593 2.168123 1.093890 2.155003 36 H 8.121507 5.739930 5.873745 4.948481 5.670672 37 H 8.602740 6.557194 6.819712 6.309601 7.042935 38 H 10.072325 8.348315 8.559063 8.273628 8.858613 39 H 8.581044 7.288027 6.941247 7.071713 7.207666 40 H 6.804804 5.139524 4.623151 4.606737 4.782853 41 H 3.967093 3.815769 2.721548 3.861042 3.816135 42 H 5.525353 6.125504 5.433292 6.173157 6.064315 43 H 5.038037 5.072266 4.697020 5.094320 5.353666 44 H 2.734480 1.091648 2.187363 2.820476 4.229291 45 H 3.303464 1.091639 2.176961 2.726907 4.170088 46 H 6.042048 4.213964 2.776882 2.166411 1.092301 47 H 6.835197 4.710729 3.511545 2.171985 1.093121 48 H 5.861897 4.238157 2.825152 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609110 5.698091 0.000000 20 C 3.594274 2.534711 1.469009 4.229201 0.000000 21 C 4.719915 3.027770 2.501815 3.716848 1.401823 22 C 5.975463 4.404755 3.772669 2.451533 2.423116 23 C 6.323231 5.204803 4.268665 1.429442 2.799761 24 C 5.539411 4.941112 3.761871 2.452637 2.423042 25 C 4.156104 3.761269 2.484606 3.718625 1.401161 26 C 3.860883 6.241381 5.755247 10.300163 6.765643 27 C 4.871231 7.236136 6.556593 10.540032 7.376695 28 C 6.125650 8.527967 7.909055 11.876575 8.756629 29 C 6.573432 8.982765 8.551637 12.922252 9.550058 30 C 5.866977 8.208803 7.960310 12.737006 9.094015 31 C 4.524784 6.846648 6.606912 11.493843 7.764303 32 H 6.732506 7.888360 6.999146 8.828213 7.084273 33 H 5.726789 7.628303 7.211468 11.266631 8.067324 34 H 2.451104 4.200383 3.185384 7.108880 3.792866 35 H 2.118398 4.258545 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213957 6.603453 2.937841 37 H 4.826423 2.740224 2.728120 4.582708 2.161615 38 H 6.864516 5.069580 4.647754 2.671565 3.407098 39 H 6.181797 5.880673 4.631873 2.674022 3.406832 40 H 3.774983 4.030349 2.683312 4.593830 2.150249 41 H 4.889458 7.136066 6.280205 9.778163 6.913796 42 H 7.638218 10.049857 9.628576 13.940958 10.620975 43 H 6.510791 8.766367 8.659659 13.628459 9.868004 44 H 3.388309 5.143726 5.011415 9.887127 6.131584 45 H 2.546029 3.913102 3.528345 8.131797 4.476690 46 H 2.764296 4.797982 4.187321 8.566626 5.081701 47 H 2.690421 4.481685 4.391619 9.421624 5.574945 48 H 3.434131 5.704586 5.400962 10.235598 6.523069 21 22 23 24 25 21 C 0.000000 22 C 1.384593 0.000000 23 C 2.410571 1.401527 0.000000 24 C 2.787389 2.425021 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037605 9.080608 9.038034 7.930054 6.717714 27 C 8.707734 9.617757 9.376164 8.155195 7.068179 28 C 10.090603 11.001345 10.736285 9.493936 8.430746 29 C 10.847259 11.857702 11.719388 10.531987 9.387509 30 C 10.325633 11.435622 11.459812 10.366922 9.134049 31 C 8.970781 10.104170 10.188846 9.147701 7.883544 32 H 7.856355 8.302388 8.032822 7.270331 6.765188 33 H 9.090431 10.050073 10.099595 9.188355 8.133967 34 H 5.120957 6.012352 5.856928 4.738826 3.549818 35 H 6.800449 8.070160 8.399507 7.541860 6.166780 36 H 2.929407 4.249295 5.271606 5.283646 4.287656 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156842 3.406826 3.872632 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143867 1.084241 41 H 8.262544 9.057909 8.684974 7.412159 6.426441 42 H 11.924959 12.924548 12.757690 11.549900 10.427106 43 H 11.052810 12.215045 12.322642 11.275962 10.010493 44 H 7.097370 8.255531 8.567670 7.788479 6.551776 45 H 5.418713 6.521410 6.821671 6.100844 4.908222 46 H 6.437715 7.422976 7.300846 6.143248 4.914363 47 H 6.771935 7.925516 8.078736 7.113247 5.803324 48 H 7.827888 8.929393 8.929069 7.816127 6.534967 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408807 1.386270 0.000000 29 C 2.826118 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380416 2.724132 2.395103 1.384801 32 H 5.649049 5.638995 6.474549 7.246125 7.254699 33 H 3.121870 3.604794 4.014615 4.035501 3.598846 34 H 3.194433 3.608132 4.993256 5.875259 5.633193 35 H 2.758628 4.036915 4.993999 5.048543 4.095294 36 H 7.295118 8.312036 9.598534 10.022272 9.203346 37 H 8.338238 9.149189 10.518471 11.161007 10.515042 38 H 10.059390 10.641815 12.027405 12.854209 12.386090 39 H 8.155143 8.195940 9.481286 10.612239 10.588784 40 H 5.896972 6.131459 7.471919 8.478027 8.316498 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910843 4.965856 4.034612 45 H 3.459108 4.487518 5.711464 6.131350 5.425713 46 H 3.320579 3.653284 4.737900 5.443976 5.226275 47 H 4.006243 4.726041 5.640874 5.962958 5.409413 48 H 2.663618 3.188237 3.928228 4.239067 3.853187 31 32 33 34 35 31 C 0.000000 32 H 6.506837 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433169 4.951913 4.910474 0.000000 35 H 2.824019 7.117037 4.795812 3.492950 0.000000 36 H 7.843574 8.688678 8.556298 5.241778 5.201964 37 H 9.137502 8.315111 9.275476 5.649718 6.813031 38 H 11.038956 9.057771 10.896048 7.036258 8.940055 39 H 9.446133 7.324131 9.455321 5.024232 8.080816 40 H 7.124795 6.403455 7.536263 2.762048 5.623162 41 H 3.368414 5.283142 4.148998 3.165932 4.518269 42 H 3.389596 8.032593 4.802489 6.928984 6.056088 43 H 2.135099 8.047887 4.126004 6.554352 4.566536 44 H 2.794040 5.150828 2.702186 3.633597 2.572184 45 H 4.099028 4.582072 3.798098 2.546471 3.019063 46 H 4.247923 7.379915 6.214264 2.662290 3.061599 47 H 4.429261 8.570767 6.827295 3.900320 2.516915 48 H 3.068380 7.874474 5.718085 3.756735 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309147 0.000000 38 H 4.710868 2.459146 0.000000 39 H 6.298202 4.957104 4.301408 0.000000 40 H 4.758653 4.297479 4.956860 2.475169 0.000000 41 H 8.213063 8.815043 10.103633 7.350884 5.444903 42 H 11.085366 12.244316 13.926241 11.589027 9.497595 43 H 9.711231 11.158589 13.134068 11.550430 9.235024 44 H 6.035359 7.109132 9.065113 8.302723 6.104936 45 H 4.819091 5.519212 7.341737 6.673073 4.592390 46 H 5.809585 6.874460 8.449167 6.369772 4.033493 47 H 5.372377 6.959668 8.856033 7.531715 5.145111 48 H 6.701128 8.108008 9.919668 8.081828 5.695789 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459623 5.965283 4.514081 0.000000 45 H 4.563388 7.190072 6.074722 1.773867 0.000000 46 H 3.492361 6.400419 6.061842 4.762903 4.395576 47 H 4.894380 6.878341 5.989839 4.918716 4.817700 48 H 3.550520 5.137163 4.551631 4.417715 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773967 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311362 0.0724233 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210894360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000029 -0.000014 0.000020 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3457 3382. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1155. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000480 -0.000001179 -0.000000747 2 9 0.000000028 -0.000000253 -0.000000253 3 9 0.000001188 0.000001312 0.000000395 4 8 0.000000686 0.000000217 -0.000000414 5 7 -0.000001187 0.000000812 -0.000000045 6 7 -0.000000432 0.000000345 0.000001067 7 7 -0.000000976 0.000000765 0.000001240 8 7 -0.000000265 -0.000000266 -0.000000643 9 7 -0.000000284 -0.000000049 -0.000000007 10 6 -0.000000492 0.000000727 0.000000921 11 6 -0.000000967 -0.000000002 0.000001149 12 6 -0.000000165 -0.000000724 -0.000000123 13 6 -0.000000471 0.000001122 0.000000012 14 6 0.000000383 -0.000000375 -0.000000615 15 6 0.000000821 -0.000000224 -0.000000391 16 6 0.000000614 -0.000000551 -0.000000409 17 6 -0.000000175 -0.000000748 -0.000000954 18 6 -0.000000134 -0.000000973 -0.000000041 19 6 -0.000000153 -0.000000308 0.000000123 20 6 -0.000000130 -0.000000551 -0.000000216 21 6 -0.000000456 -0.000000747 -0.000000864 22 6 -0.000000037 -0.000000879 -0.000000413 23 6 -0.000000450 -0.000000181 -0.000000001 24 6 -0.000000107 0.000000023 -0.000000112 25 6 0.000000105 -0.000000211 -0.000000087 26 6 0.000000524 0.000000148 0.000000146 27 6 0.000000568 0.000000722 0.000000378 28 6 0.000000191 0.000001196 0.000000677 29 6 0.000000892 0.000000716 0.000000134 30 6 0.000000375 0.000000368 0.000000205 31 6 -0.000000012 0.000000460 0.000000060 32 1 -0.000000978 0.000000870 0.000001305 33 1 -0.000000600 0.000000481 0.000000818 34 1 0.000000126 -0.000000104 0.000000653 35 1 0.000000076 -0.000000483 -0.000000436 36 1 -0.000000204 -0.000001379 -0.000000850 37 1 -0.000000605 -0.000001054 -0.000000552 38 1 -0.000000598 -0.000000905 -0.000000362 39 1 0.000000254 0.000000240 0.000000142 40 1 0.000000252 0.000000081 -0.000000180 41 1 0.000000645 0.000000911 0.000000345 42 1 0.000000756 0.000000989 0.000000430 43 1 0.000000278 0.000000261 0.000000081 44 1 -0.000000533 -0.000000217 -0.000000018 45 1 -0.000000654 -0.000000149 0.000000324 46 1 0.000000923 0.000000086 -0.000000542 47 1 0.000000877 -0.000000401 -0.000000855 48 1 0.000000982 0.000000063 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000665 RMS 0.000000126 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 19 110 DE= -1.00D-11 DEPred=-2.99D-11 R= 3.34D-01 Trust test= 3.34D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00248 0.00255 0.00320 0.00369 0.00776 Eigenvalues --- 0.00909 0.00994 0.01403 0.01538 0.01661 Eigenvalues --- 0.01807 0.01890 0.02043 0.02078 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02187 0.02196 Eigenvalues --- 0.02207 0.02213 0.02219 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02320 0.02406 Eigenvalues --- 0.02472 0.02507 0.02783 0.03157 0.04525 Eigenvalues --- 0.04738 0.04923 0.05170 0.05447 0.05564 Eigenvalues --- 0.05621 0.06076 0.06496 0.06895 0.07210 Eigenvalues --- 0.07874 0.08327 0.08903 0.09637 0.12686 Eigenvalues --- 0.14892 0.15471 0.15850 0.15936 0.15979 Eigenvalues --- 0.15989 0.16002 0.16007 0.16012 0.16016 Eigenvalues --- 0.16037 0.16138 0.16159 0.16897 0.18818 Eigenvalues --- 0.19368 0.19719 0.21445 0.21920 0.22054 Eigenvalues --- 0.22349 0.22933 0.23020 0.23631 0.23760 Eigenvalues --- 0.23955 0.24643 0.24668 0.24910 0.24979 Eigenvalues --- 0.25086 0.25180 0.25403 0.25879 0.26822 Eigenvalues --- 0.28261 0.29383 0.30371 0.30600 0.32121 Eigenvalues --- 0.33228 0.33662 0.34379 0.34457 0.34539 Eigenvalues --- 0.34630 0.34731 0.34812 0.35277 0.35353 Eigenvalues --- 0.35424 0.35476 0.35487 0.35507 0.35561 Eigenvalues --- 0.35777 0.36000 0.36126 0.36253 0.37164 Eigenvalues --- 0.39201 0.39764 0.41386 0.42456 0.42733 Eigenvalues --- 0.43239 0.44605 0.45568 0.45661 0.46798 Eigenvalues --- 0.47001 0.47134 0.47475 0.47975 0.48006 Eigenvalues --- 0.48233 0.48721 0.49866 0.50917 0.51448 Eigenvalues --- 0.53325 0.53953 0.54926 0.56214 0.59513 Eigenvalues --- 0.63804 0.65906 1.26712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.83960842D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45809 0.54191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.848183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972963 6.685674 2 9 0 -2.018489 10.802732 2.800189 3 9 0 2.366571 9.395209 -0.054848 4 8 0 1.083374 8.432578 4.455566 5 7 0 1.115337 11.190447 5.099051 6 7 0 2.097019 10.918149 5.982103 7 7 0 2.730065 12.575630 4.579128 8 7 0 -0.484684 7.382126 6.489049 9 7 0 3.758517 4.215875 11.982159 10 6 0 3.039218 11.773528 5.629294 11 6 0 1.511161 12.175278 4.271196 12 6 0 -0.112703 10.433348 5.106643 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349041 8.335058 4.371640 15 6 0 -1.352182 7.108871 3.451826 16 6 0 -1.469127 7.889814 5.802132 17 6 0 -2.181897 7.279899 8.045554 18 6 0 -0.861542 7.036549 7.767931 19 6 0 2.977805 4.698297 11.269392 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111911 6.374161 10.061044 22 6 0 0.817372 5.800557 10.912227 23 6 0 2.015285 5.290119 10.393831 24 6 0 2.267874 5.364748 9.018332 25 6 0 1.329336 5.937669 8.175093 26 6 0 0.056485 9.651384 2.723854 27 6 0 1.173928 9.306743 1.963451 28 6 0 1.281478 9.742297 0.651784 29 6 0 0.308408 10.522350 0.047121 30 6 0 -0.810995 10.873872 0.793771 31 6 0 -0.916156 10.437340 2.103753 32 1 0 3.982972 11.823850 6.155269 33 1 0 0.886157 12.564616 3.479432 34 1 0 0.931535 8.013624 5.323169 35 1 0 -2.212461 8.963235 4.133951 36 1 0 -2.731950 7.071853 8.951962 37 1 0 -1.024039 6.787061 10.479754 38 1 0 0.627622 5.751971 11.979091 39 1 0 3.196222 4.971207 8.618316 40 1 0 1.519965 5.990389 7.109045 41 1 0 1.954609 8.701575 2.407150 42 1 0 0.428274 10.844588 -0.981051 43 1 0 -1.604695 11.481729 0.373490 44 1 0 -0.937376 11.088960 4.820664 45 1 0 -0.265809 10.108333 6.137468 46 1 0 -0.463417 6.500623 3.634178 47 1 0 -2.239526 6.496790 3.633182 48 1 0 -1.354692 7.415220 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898406 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430694 3.905888 5.599209 2.832125 0.000000 6 N 5.895808 5.203393 6.231916 3.088018 1.348193 7 N 7.617030 5.371830 5.632135 4.460015 2.190068 8 N 2.554162 5.259353 7.416518 2.774402 4.358379 9 N 9.345096 12.691299 13.177729 9.032530 10.149297 10 C 7.181377 5.875941 6.198252 4.045357 2.079052 11 C 6.595175 4.062779 5.212981 3.771578 1.346074 12 C 4.082163 3.014664 5.819409 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875669 2.435815 3.841293 15 C 3.714192 3.809620 5.599395 2.948156 5.045915 16 C 1.736538 4.218833 7.161215 2.936510 4.250642 17 C 1.714008 6.320673 9.527833 4.987853 5.903051 18 C 2.541483 6.340436 8.785207 4.086975 5.318443 19 C 8.186118 11.573870 12.274892 7.997621 9.148218 20 C 3.980877 7.626936 9.489133 4.766858 6.027177 21 C 4.697981 8.715923 10.844394 6.089924 7.023113 22 C 6.071661 9.943291 11.644667 6.977590 7.933014 23 C 6.761599 10.213894 11.231654 6.782809 7.978625 24 C 6.292323 9.306443 9.928592 5.624363 7.115326 25 C 4.977393 7.985385 8.986789 4.485528 6.090936 26 C 5.255760 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027823 4.680056 29 C 7.827124 3.615584 2.348804 4.939848 5.159407 30 C 6.910547 2.342822 3.606040 4.791376 4.727200 31 C 5.590323 1.354131 4.064713 3.680789 3.696748 32 H 7.958656 6.951028 6.861240 4.774661 3.120917 33 H 6.794841 3.464473 4.972716 4.250349 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190018 35 H 2.837852 2.280416 6.220946 3.353738 4.118997 36 H 2.449669 7.229993 10.607333 6.051929 6.827105 37 H 4.422243 8.722974 11.369983 6.590885 7.274524 38 H 6.770292 10.805755 12.693022 7.999800 8.783498 39 H 7.118047 9.749384 9.771585 5.811515 7.442731 40 H 4.918928 7.365158 7.976898 3.632610 5.589669 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861002 4.504017 2.591438 5.983623 6.128566 43 H 7.348251 2.553651 4.506439 5.760762 5.460252 44 H 4.157631 2.309340 6.128252 3.357542 2.073989 45 H 3.482611 3.832950 6.766295 2.730795 2.038834 46 H 4.209658 4.649939 5.476894 2.607621 5.160694 47 H 3.466763 4.391341 6.574080 3.932589 5.952672 48 H 4.608268 3.474726 4.879403 3.345550 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407453 6.399600 0.000000 9 N 9.147772 11.213745 7.629165 0.000000 10 C 1.320563 1.357126 5.695742 9.899212 0.000000 11 C 2.202454 1.319406 5.645934 11.307593 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299298 4.400737 2.971881 10.016484 4.284943 14 C 4.597965 5.887666 2.477623 10.048623 5.715032 15 C 5.727991 6.915273 3.170480 10.356411 6.766445 16 C 4.681944 6.409822 1.303353 8.889253 5.953006 17 C 5.983629 8.011757 2.305145 7.757166 7.300073 18 C 5.197027 7.331407 1.377311 6.860092 6.498359 19 C 8.210832 10.337957 6.484091 1.162016 9.048390 20 C 5.583642 7.822402 2.460840 5.391211 6.796484 21 C 6.493456 8.751368 3.730161 4.830020 7.663106 22 C 7.220344 9.469326 4.874548 3.508035 8.277823 23 C 7.151556 9.348815 5.086616 2.591457 8.110724 24 C 6.331520 8.480387 4.247783 3.510869 7.290611 25 C 5.495792 7.678251 2.867032 4.833140 6.592575 26 C 4.047796 4.375076 4.429343 11.356320 4.673519 27 C 4.426996 4.466425 5.190008 11.531330 4.796118 28 C 5.519060 5.054721 6.539372 12.847352 5.656072 29 C 6.211263 5.533486 7.210300 13.932696 6.339040 30 C 5.947881 5.455641 6.688420 13.798166 6.246264 31 C 4.934774 4.898438 5.362025 12.575456 5.464414 32 H 2.099310 2.149225 6.308745 9.585630 1.081598 33 H 3.231160 2.146963 6.147780 12.257581 3.143788 34 H 3.198251 4.959859 1.940037 8.170488 4.321217 35 H 5.080253 6.138090 3.321386 10.944605 6.141167 36 H 6.850767 8.902070 3.348495 7.711347 8.151826 37 H 6.858262 9.078447 4.070717 5.633921 8.056170 38 H 8.050615 10.283095 5.833969 3.487421 9.077162 39 H 6.597271 8.623200 4.888289 3.493157 7.431720 40 H 5.087811 7.157529 2.517924 5.648651 6.159748 41 H 4.208773 4.508561 4.934875 10.726434 4.582083 42 H 7.160700 6.261816 8.283992 14.935701 7.167749 43 H 6.743652 6.137928 7.447230 14.707749 7.019584 44 H 3.253562 3.964676 4.090116 10.980788 4.115315 45 H 2.502578 4.182253 2.757484 9.223702 3.735548 46 H 5.619886 6.927984 2.987941 9.629828 6.637203 47 H 6.623555 7.908473 3.466882 10.530172 7.726162 48 H 6.082406 6.931892 4.177894 11.320041 6.979330 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200639 4.781527 4.814412 3.912116 4.671189 18 C 6.653076 4.379664 4.269476 3.668593 4.344504 19 C 10.345581 8.967805 8.932332 8.917769 9.256024 20 C 7.362030 5.360788 5.283602 4.931353 5.474616 21 C 8.355218 6.404927 6.529025 6.143690 6.764601 22 C 9.231560 7.485492 7.596222 7.341411 7.878847 23 C 9.227471 7.676946 7.631444 7.540366 7.927113 24 C 8.336141 6.830751 6.599264 6.595192 6.865329 25 C 7.360792 5.630808 5.342882 5.233301 5.556213 26 C 3.298544 2.513518 1.523521 2.534446 2.996440 27 C 3.697013 3.578312 2.531584 3.620624 3.664305 28 C 4.367183 4.718798 3.806458 4.768362 4.659542 29 C 4.692717 5.077796 4.349494 5.121801 5.099158 30 C 4.379332 4.391189 3.847979 4.419979 4.640407 31 C 3.689188 3.108520 2.562031 3.122545 3.617474 32 H 3.127793 4.450581 5.212157 6.616900 7.616003 33 H 1.081251 2.861440 3.567822 4.866344 5.897124 34 H 4.331510 2.644311 1.922164 2.491938 3.088019 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121485 5.739912 5.873738 4.948482 5.670681 37 H 8.602693 6.557154 6.819690 6.309594 7.042940 38 H 10.072297 8.348288 8.559048 8.273623 8.858614 39 H 8.581114 7.288060 6.941268 7.071716 7.207648 40 H 6.804875 5.139563 4.623177 4.606740 4.782831 41 H 3.967105 3.815767 2.721548 3.861044 3.816139 42 H 5.525349 6.125503 5.433292 6.173159 6.064322 43 H 5.038024 5.072266 4.697019 5.094321 5.353672 44 H 2.734472 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042058 4.213963 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861900 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719912 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941109 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241377 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540032 7.376695 28 C 6.125651 8.527966 7.909055 11.876575 8.756628 29 C 6.573433 8.982763 8.551637 12.922253 9.550058 30 C 5.866977 8.208798 7.960309 12.737007 9.094015 31 C 4.524784 6.846643 6.606911 11.493845 7.764302 32 H 6.732513 7.888364 6.999161 8.828256 7.084297 33 H 5.726785 7.628280 7.211463 11.266651 8.067327 34 H 2.451104 4.200380 3.185383 7.108880 3.792865 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582709 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030343 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280206 9.778164 6.913796 42 H 7.638219 10.049856 9.628576 13.940959 10.620975 43 H 6.510790 8.766362 8.659657 13.628460 9.868003 44 H 3.388299 5.143704 5.011404 9.887128 6.131577 45 H 2.546027 3.913084 3.528338 8.131799 4.476686 46 H 2.764295 4.797988 4.187319 8.566614 5.081694 47 H 2.690423 4.481697 4.391621 9.421615 5.574943 48 H 3.434131 5.704591 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037593 9.080598 9.038035 7.930065 6.717726 27 C 8.707723 9.617748 9.376164 8.155206 7.068191 28 C 10.090592 11.001336 10.736286 9.493947 8.430757 29 C 10.847248 11.857693 11.719388 10.531998 9.387520 30 C 10.325622 11.435613 11.459813 10.366932 9.134059 31 C 8.970770 10.104161 10.188847 9.147712 7.883555 32 H 7.856351 8.302393 8.032860 7.270398 6.765250 33 H 9.090406 10.050058 10.099611 9.188398 8.134007 34 H 5.120945 6.012343 5.856928 4.738837 3.549832 35 H 6.800445 8.070158 8.399507 7.541862 6.166783 36 H 2.929410 4.249296 5.271603 5.283640 4.287650 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057900 8.684975 7.412171 6.426454 42 H 11.924948 12.924539 12.757691 11.549911 10.427116 43 H 11.052799 12.215036 12.322643 11.275972 10.010502 44 H 7.097345 8.255512 8.567669 7.788494 6.551792 45 H 5.418688 6.521391 6.821671 6.100863 4.908243 46 H 6.437714 7.422972 7.300835 6.143230 4.914346 47 H 6.771942 7.925520 8.078728 7.113228 5.803306 48 H 7.827886 8.929390 8.929060 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638963 6.474510 7.246088 7.254671 33 H 3.121886 3.604823 4.014642 4.035518 3.598849 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295113 8.312034 9.598532 10.022270 9.203342 37 H 8.338217 9.149168 10.518451 11.160987 10.515022 38 H 10.059375 10.641800 12.027390 12.854194 12.386076 39 H 8.155163 8.195961 9.481306 10.612258 10.588802 40 H 5.896996 6.131483 7.471941 8.478048 8.316518 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320585 3.653291 4.737909 5.443985 5.226283 47 H 4.006246 4.726046 5.640879 5.962963 5.409418 48 H 2.663620 3.188240 3.928232 4.239074 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951917 4.910494 0.000000 35 H 2.824020 7.117039 4.795807 3.492952 0.000000 36 H 7.843569 8.688679 8.556268 5.241774 5.201964 37 H 9.137481 8.315081 9.275424 5.649699 6.813025 38 H 11.038941 9.057758 10.896016 7.036244 8.940051 39 H 9.446152 7.324226 9.455389 5.024251 8.080821 40 H 7.124816 6.403543 7.536330 2.762080 5.623167 41 H 3.368415 5.283111 4.149031 3.165931 4.518271 42 H 3.389596 8.032553 4.802506 6.928984 6.056089 43 H 2.135099 8.047860 4.125999 6.554353 4.566537 44 H 2.794040 5.150831 2.702172 3.633597 2.572182 45 H 4.099030 4.582080 3.798092 2.546472 3.019070 46 H 4.247930 7.379907 6.214282 2.662284 3.061599 47 H 4.429266 8.570764 6.827302 3.900317 2.516914 48 H 3.068387 7.874459 5.718098 3.756729 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309159 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758643 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815024 10.103618 7.350907 5.444930 42 H 11.085364 12.244296 13.926226 11.589046 9.497615 43 H 9.711226 11.158569 13.134053 11.550448 9.235043 44 H 6.035335 7.109089 9.065084 8.302752 6.104968 45 H 4.819071 5.519167 7.341708 6.673105 4.592430 46 H 5.809593 6.874465 8.449166 6.369749 4.033465 47 H 5.372392 6.959686 8.856043 7.531688 5.145079 48 H 6.701136 8.108010 9.919667 8.081811 5.695770 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514083 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492368 6.400428 6.061850 4.762900 4.395575 47 H 4.894385 6.878347 5.989843 4.918713 4.817702 48 H 3.550520 5.137170 4.551639 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212562512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1362 251. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000113 -0.000001069 -0.000000774 2 9 -0.000000058 -0.000000204 -0.000000136 3 9 0.000000936 0.000001383 0.000000571 4 8 0.000000223 0.000000326 0.000000183 5 7 -0.000000661 0.000000111 0.000000684 6 7 -0.000000743 0.000000472 0.000000674 7 7 -0.000000752 0.000000728 0.000001244 8 7 0.000000073 -0.000000337 -0.000000412 9 7 -0.000000281 -0.000000079 0.000000050 10 6 -0.000000897 0.000000720 0.000001025 11 6 -0.000000726 0.000000514 0.000000800 12 6 -0.000000399 -0.000000037 0.000000204 13 6 0.000000121 0.000000051 0.000000026 14 6 0.000000275 -0.000000264 -0.000000378 15 6 0.000000800 -0.000000134 -0.000000572 16 6 0.000000149 -0.000000555 -0.000000458 17 6 -0.000000296 -0.000001055 -0.000000701 18 6 -0.000000129 -0.000000647 -0.000000543 19 6 -0.000000233 -0.000000190 -0.000000033 20 6 -0.000000138 -0.000000561 -0.000000302 21 6 -0.000000422 -0.000000831 -0.000000380 22 6 -0.000000431 -0.000000724 -0.000000330 23 6 -0.000000196 -0.000000318 -0.000000112 24 6 0.000000094 -0.000000040 -0.000000037 25 6 0.000000142 -0.000000164 -0.000000221 26 6 0.000000276 0.000000362 0.000000104 27 6 0.000000535 0.000000755 0.000000301 28 6 0.000000728 0.000000973 0.000000388 29 6 0.000000618 0.000000831 0.000000298 30 6 0.000000374 0.000000413 0.000000116 31 6 0.000000247 0.000000170 0.000000013 32 1 -0.000001049 0.000000856 0.000001270 33 1 -0.000000686 0.000000470 0.000000671 34 1 0.000000175 0.000000205 0.000000013 35 1 0.000000161 -0.000000469 -0.000000480 36 1 -0.000000348 -0.000001349 -0.000000879 37 1 -0.000000610 -0.000001128 -0.000000567 38 1 -0.000000658 -0.000000926 -0.000000371 39 1 0.000000262 0.000000277 0.000000068 40 1 0.000000311 0.000000070 -0.000000145 41 1 0.000000603 0.000000898 0.000000372 42 1 0.000000764 0.000001011 0.000000370 43 1 0.000000300 0.000000272 0.000000040 44 1 -0.000000559 -0.000000225 0.000000101 45 1 -0.000000574 -0.000000258 0.000000116 46 1 0.000000923 0.000000070 -0.000000481 47 1 0.000000926 -0.000000396 -0.000000860 48 1 0.000000946 0.000000023 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000020 Search for a local minimum. Step number 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 19 111 DE= 1.46D-11 DEPred=-3.85D-11 R=-3.78D-01 Trust test=-3.78D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00230 0.00251 0.00302 0.00359 0.00773 Eigenvalues --- 0.00918 0.01002 0.01386 0.01549 0.01658 Eigenvalues --- 0.01807 0.01890 0.02043 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02245 Eigenvalues --- 0.02256 0.02266 0.02272 0.02321 0.02410 Eigenvalues --- 0.02457 0.02499 0.02784 0.03153 0.04466 Eigenvalues --- 0.04730 0.04864 0.05184 0.05456 0.05570 Eigenvalues --- 0.05623 0.06108 0.06536 0.06925 0.07334 Eigenvalues --- 0.07950 0.08326 0.08892 0.09639 0.12709 Eigenvalues --- 0.14952 0.15576 0.15820 0.15934 0.15982 Eigenvalues --- 0.15990 0.16002 0.16007 0.16012 0.16015 Eigenvalues --- 0.16044 0.16136 0.16164 0.16900 0.18875 Eigenvalues --- 0.19354 0.19817 0.21437 0.21839 0.21987 Eigenvalues --- 0.22274 0.22971 0.23018 0.23647 0.23766 Eigenvalues --- 0.23931 0.24601 0.24714 0.24926 0.24985 Eigenvalues --- 0.25100 0.25154 0.25409 0.25879 0.26755 Eigenvalues --- 0.28226 0.29378 0.30415 0.30614 0.32198 Eigenvalues --- 0.33358 0.33672 0.34353 0.34465 0.34539 Eigenvalues --- 0.34625 0.34740 0.34812 0.35317 0.35361 Eigenvalues --- 0.35425 0.35475 0.35489 0.35513 0.35566 Eigenvalues --- 0.35779 0.35999 0.36153 0.36337 0.37129 Eigenvalues --- 0.39178 0.39787 0.41395 0.42446 0.42720 Eigenvalues --- 0.43210 0.44511 0.45412 0.45574 0.46807 Eigenvalues --- 0.46999 0.47145 0.47564 0.47941 0.48083 Eigenvalues --- 0.48230 0.48836 0.49853 0.51092 0.51237 Eigenvalues --- 0.53214 0.53940 0.54910 0.56324 0.59548 Eigenvalues --- 0.64056 0.66108 1.26736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.12017189D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30000322D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 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2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.662780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961780 7.972957 6.685673 2 9 0 -2.018489 10.802736 2.800189 3 9 0 2.366565 9.395202 -0.054851 4 8 0 1.083371 8.432578 4.455565 5 7 0 1.115342 11.190443 5.099053 6 7 0 2.097016 10.918146 5.982112 7 7 0 2.730080 12.575615 4.579132 8 7 0 -0.484684 7.382130 6.489050 9 7 0 3.758523 4.215887 11.982160 10 6 0 3.039222 11.773518 5.629305 11 6 0 1.511176 12.175268 4.271194 12 6 0 -0.112702 10.433350 5.106641 13 6 0 -0.057035 9.194297 4.172750 14 6 0 -1.349044 8.335062 4.371641 15 6 0 -1.352188 7.108875 3.451826 16 6 0 -1.469128 7.889815 5.802132 17 6 0 -2.181900 7.279892 8.045552 18 6 0 -0.861543 7.036548 7.767931 19 6 0 2.977810 4.698307 11.269392 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111917 6.374148 10.061042 22 6 0 0.817367 5.800546 10.912225 23 6 0 2.015288 5.290126 10.393831 24 6 0 2.267883 5.364769 9.018334 25 6 0 1.329344 5.937687 8.175095 26 6 0 0.056482 9.651384 2.723853 27 6 0 1.173924 9.306740 1.963449 28 6 0 1.281473 9.742293 0.651782 29 6 0 0.308404 10.522347 0.047119 30 6 0 -0.810997 10.873872 0.793770 31 6 0 -0.916158 10.437341 2.103753 32 1 0 3.982973 11.823838 6.155286 33 1 0 0.886179 12.564604 3.479424 34 1 0 0.931533 8.013626 5.323169 35 1 0 -2.212463 8.963240 4.133953 36 1 0 -2.731954 7.071842 8.951958 37 1 0 -1.024052 6.787034 10.479751 38 1 0 0.627611 5.751948 11.979087 39 1 0 3.196238 4.971242 8.618319 40 1 0 1.519978 5.990418 7.109048 41 1 0 1.954604 8.701571 2.407148 42 1 0 0.428270 10.844585 -0.981053 43 1 0 -1.604696 11.481730 0.373489 44 1 0 -0.937372 11.088965 4.820660 45 1 0 -0.265812 10.108336 6.137466 46 1 0 -0.463424 6.500626 3.634175 47 1 0 -2.239533 6.496795 3.633183 48 1 0 -1.354700 7.415225 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898411 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641970 4.240219 4.787179 0.000000 5 N 5.430700 3.905892 5.599212 2.832122 0.000000 6 N 5.895808 5.203397 6.231929 3.088020 1.348193 7 N 7.617037 5.371839 5.632137 4.460008 2.190068 8 N 2.554161 5.259353 7.416517 2.774401 4.358374 9 N 9.345096 12.691297 13.177727 9.032527 10.149285 10 C 7.181379 5.875948 6.198265 4.045355 2.079053 11 C 6.595185 4.062787 5.212977 3.771569 1.346074 12 C 4.082171 3.014663 5.819409 2.420244 1.442685 13 C 4.030384 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875669 2.435816 3.841293 15 C 3.714187 3.809618 5.599393 2.948157 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250641 17 C 1.714008 6.320677 9.527833 4.987854 5.903056 18 C 2.541483 6.340437 8.785206 4.086974 5.318442 19 C 8.186119 11.573869 12.274890 7.997619 9.148207 20 C 3.980877 7.626936 9.489132 4.766857 6.027173 21 C 4.697981 8.715928 10.844397 6.089928 7.023119 22 C 6.071661 9.943294 11.644669 6.977593 7.933016 23 C 6.761599 10.213893 11.231652 6.782808 7.978616 24 C 6.292323 9.306438 9.928586 5.624356 7.115307 25 C 4.977394 7.985380 8.986783 4.485520 6.090918 26 C 5.255763 2.374225 3.622611 2.353468 3.021831 27 C 6.417354 3.623484 2.346008 2.642537 3.658385 28 C 7.585749 4.077983 1.340607 4.027824 4.680060 29 C 7.827125 3.615584 2.348804 4.939848 5.159412 30 C 6.910550 2.342822 3.606040 4.791377 4.727204 31 C 5.590326 1.354131 4.064713 3.680789 3.696752 32 H 7.958655 6.951034 6.861258 4.774661 3.120917 33 H 6.794854 3.464482 4.972701 4.250338 2.136359 34 H 4.125041 4.779873 5.735083 0.975353 3.190013 35 H 2.837853 2.280416 6.220946 3.353738 4.118997 36 H 2.449669 7.229997 10.607333 6.051931 6.827110 37 H 4.422243 8.722983 11.369990 6.590893 7.274540 38 H 6.770291 10.805761 12.693027 7.999805 8.783506 39 H 7.118048 9.749376 9.771575 5.811504 7.442703 40 H 4.918929 7.365149 7.976887 3.632595 5.589640 41 H 6.558010 4.511634 2.590806 2.242190 3.761010 42 H 8.861003 4.504017 2.591438 5.983624 6.128571 43 H 7.348254 2.553651 4.506439 5.760762 5.460257 44 H 4.157644 2.309339 6.128250 3.357542 2.073990 45 H 3.482617 3.832947 6.766296 2.730797 2.038834 46 H 4.209654 4.649937 5.476890 2.607623 5.160693 47 H 3.466755 4.391340 6.574078 3.932590 5.952671 48 H 4.608264 3.474723 4.879402 3.345552 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407445 6.399592 0.000000 9 N 9.147756 11.213721 7.629165 0.000000 10 C 1.320563 1.357126 5.695732 9.899188 0.000000 11 C 2.202454 1.319406 5.645929 11.307577 2.083457 12 C 2.425764 3.598469 3.370366 10.045695 3.464658 13 C 3.299300 4.400735 2.971881 10.016483 4.284944 14 C 4.597964 5.887665 2.477623 10.048624 5.715031 15 C 5.727993 6.915271 3.170483 10.356416 6.766446 16 C 4.681940 6.409820 1.303353 8.889254 5.953003 17 C 5.983627 8.011759 2.305145 7.757167 7.300071 18 C 5.197020 7.331402 1.377311 6.860093 6.498351 19 C 8.210817 10.337936 6.484092 1.162016 9.048367 20 C 5.583632 7.822391 2.460840 5.391211 6.796472 21 C 6.493456 8.751370 3.730163 4.830020 7.663105 22 C 7.220342 9.469323 4.874548 3.508034 8.277818 23 C 7.151542 9.348796 5.086616 2.591456 8.110704 24 C 6.331495 8.480355 4.247782 3.510869 7.290579 25 C 5.495768 7.678222 2.867031 4.833140 6.592545 26 C 4.047804 4.375079 4.429343 11.356318 4.673525 27 C 4.427006 4.466426 5.190007 11.531327 4.796127 28 C 5.519072 5.054726 6.539372 12.847350 5.656084 29 C 6.211274 5.533495 7.210300 13.932693 6.339053 30 C 5.947890 5.455651 6.688419 13.798164 6.246275 31 C 4.934781 4.898446 5.362025 12.575454 5.464423 32 H 2.099310 2.149225 6.308734 9.585601 1.081598 33 H 3.231160 2.146964 6.147775 12.257567 3.143788 34 H 3.198249 4.959849 1.940035 8.170487 4.321210 35 H 5.080251 6.138091 3.321386 10.944605 6.141167 36 H 6.850765 8.902075 3.348495 7.711348 8.151825 37 H 6.858273 9.078462 4.070719 5.633920 8.056181 38 H 8.050618 10.283099 5.833970 3.487421 9.077163 39 H 6.597238 8.623156 4.888288 3.493157 7.431676 40 H 5.087776 7.157488 2.517922 5.648651 6.159706 41 H 4.208783 4.508558 4.934874 10.726432 4.582090 42 H 7.160712 6.261826 8.283992 14.935699 7.167763 43 H 6.743660 6.137940 7.447230 14.707747 7.019595 44 H 3.253561 3.964678 4.090119 10.980788 4.115315 45 H 2.502575 4.182253 2.757483 9.223701 3.735547 46 H 5.619889 6.927980 2.987945 9.629835 6.637203 47 H 6.623555 7.908472 3.466885 10.530177 7.726161 48 H 6.082410 6.931893 4.177896 11.320046 6.979334 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965328 2.520033 1.502987 2.479412 17 C 7.200645 4.781534 4.814414 3.912116 4.671187 18 C 6.653075 4.379667 4.269477 3.668593 4.344505 19 C 10.345566 8.967802 8.932330 8.917770 9.256028 20 C 7.362025 5.360789 5.283602 4.931354 5.474618 21 C 8.355224 6.404936 6.529030 6.143692 6.764602 22 C 9.231562 7.485499 7.596225 7.341413 7.878848 23 C 9.227459 7.676944 7.631443 7.540367 7.927116 24 C 8.336116 6.830742 6.599258 6.595192 6.865336 25 C 7.360769 5.630798 5.342876 5.233300 5.556219 26 C 3.298543 2.513518 1.523521 2.534445 2.996439 27 C 3.697010 3.578312 2.531584 3.620624 3.664304 28 C 4.367182 4.718799 3.806458 4.768362 4.659540 29 C 4.692719 5.077796 4.349494 5.121801 5.099156 30 C 4.379338 4.391188 3.847979 4.419979 4.640404 31 C 3.689193 3.108520 2.562030 3.122545 3.617472 32 H 3.127792 4.450580 5.212159 6.616899 7.616004 33 H 1.081251 2.861441 3.567818 4.866343 5.897120 34 H 4.331501 2.644310 1.922164 2.491939 3.088022 35 H 4.919496 2.741594 2.168124 1.093890 2.155003 36 H 8.121493 5.739919 5.873741 4.948482 5.670677 37 H 8.602710 6.557171 6.819699 6.309597 7.042939 38 H 10.072305 8.348299 8.559053 8.273625 8.858614 39 H 8.581079 7.288044 6.941258 7.071715 7.207656 40 H 6.804841 5.139545 4.623165 4.606739 4.782840 41 H 3.967098 3.815767 2.721548 3.861043 3.816138 42 H 5.525351 6.125503 5.433292 6.173159 6.064320 43 H 5.038031 5.072266 4.697020 5.094320 5.353670 44 H 2.734475 1.091648 2.187361 2.820474 4.229290 45 H 3.303462 1.091639 2.176962 2.726909 4.170089 46 H 6.042053 4.213963 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609110 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423042 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241378 5.755246 10.300163 6.765642 27 C 4.871231 7.236135 6.556593 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756628 29 C 6.573433 8.982764 8.551637 12.922251 9.550057 30 C 5.866978 8.208800 7.960309 12.737006 9.094015 31 C 4.524784 6.846646 6.606912 11.493843 7.764302 32 H 6.732508 7.888359 6.999150 8.828228 7.084281 33 H 5.726787 7.628290 7.211464 11.266638 8.067324 34 H 2.451104 4.200381 3.185383 7.108879 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826421 2.740228 2.728120 4.582708 2.161615 38 H 6.864515 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880672 4.631872 2.674021 3.406832 40 H 3.774983 4.030346 2.683311 4.593831 2.150249 41 H 4.889459 7.136066 6.280206 9.778162 6.913795 42 H 7.638219 10.049857 9.628576 13.940957 10.620975 43 H 6.510791 8.766365 8.659658 13.628459 9.868003 44 H 3.388305 5.143715 5.011410 9.887127 6.131581 45 H 2.546027 3.913091 3.528341 8.131799 4.476688 46 H 2.764295 4.797985 4.187320 8.566620 5.081698 47 H 2.690422 4.481692 4.391620 9.421620 5.574945 48 H 3.434131 5.704589 5.400961 10.235592 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037598 9.080601 9.038033 7.930060 6.717720 27 C 8.707727 9.617751 9.376163 8.155200 7.068184 28 C 10.090596 11.001339 10.736284 9.493941 8.430751 29 C 10.847252 11.857696 11.719387 10.531992 9.387514 30 C 10.325627 11.435617 11.459811 10.366927 9.134054 31 C 8.970774 10.104165 10.188846 9.147706 7.883550 32 H 7.856346 8.302383 8.032835 7.270361 6.765216 33 H 9.090415 10.050061 10.099601 9.188376 8.133987 34 H 5.120949 6.012346 5.856927 4.738831 3.549825 35 H 6.800447 8.070159 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271605 5.283642 4.287653 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262537 9.057902 8.684973 7.412164 6.426447 42 H 11.924952 12.924542 12.757689 11.549905 10.427111 43 H 11.052804 12.215040 12.322642 11.275967 10.010498 44 H 7.097357 8.255521 8.567670 7.788488 6.551786 45 H 5.418699 6.521399 6.821672 6.100856 4.908234 46 H 6.437715 7.422974 7.300840 6.143238 4.914354 47 H 6.771940 7.925519 8.078732 7.113237 5.803314 48 H 7.827887 8.929391 8.929064 7.816120 6.534959 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649037 5.638975 6.474526 7.246105 7.254684 33 H 3.121880 3.604810 4.014630 4.035511 3.598849 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295115 8.312035 9.598533 10.022271 9.203344 37 H 8.338226 9.149176 10.518459 11.160995 10.515031 38 H 10.059381 10.641805 12.027395 12.854200 12.386081 39 H 8.155153 8.195951 9.481296 10.612249 10.588793 40 H 5.896985 6.131472 7.471930 8.478038 8.316508 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910840 4.965854 4.034611 45 H 3.459108 4.487518 5.711463 6.131350 5.425713 46 H 3.320582 3.653288 4.737905 5.443981 5.226279 47 H 4.006245 4.726045 5.640878 5.962962 5.409417 48 H 2.663619 3.188239 3.928231 4.239072 3.853192 31 32 33 34 35 31 C 0.000000 32 H 6.506826 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951911 4.910484 0.000000 35 H 2.824021 7.117038 4.795811 3.492952 0.000000 36 H 7.843571 8.688675 8.556281 5.241775 5.201964 37 H 9.137490 8.315088 9.275445 5.649706 6.813027 38 H 11.038947 9.057756 10.896027 7.036249 8.940052 39 H 9.446143 7.324176 9.455356 5.024242 8.080819 40 H 7.124806 6.403498 7.536298 2.762065 5.623164 41 H 3.368415 5.283122 4.149015 3.165932 4.518271 42 H 3.389596 8.032571 4.802500 6.928984 6.056089 43 H 2.135099 8.047873 4.126004 6.554352 4.566537 44 H 2.794038 5.150831 2.702177 3.633597 2.572184 45 H 4.099029 4.582078 3.798094 2.546473 3.019065 46 H 4.247927 7.379908 6.214274 2.662287 3.061599 47 H 4.429264 8.570763 6.827300 3.900319 2.516914 48 H 3.068384 7.874464 5.718093 3.756733 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309154 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298198 4.957104 4.301407 0.000000 40 H 4.758647 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815031 10.103624 7.350895 5.444917 42 H 11.085365 12.244305 13.926231 11.589036 9.497605 43 H 9.711228 11.158578 13.134059 11.550439 9.235034 44 H 6.035348 7.109109 9.065097 8.302739 6.104954 45 H 4.819078 5.519186 7.341720 6.673092 4.592414 46 H 5.809590 6.874463 8.449167 6.369759 4.033477 47 H 5.372386 6.959679 8.856039 7.531700 5.145093 48 H 6.701133 8.108010 9.919668 8.081819 5.695778 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965281 4.514080 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492366 6.400425 6.061846 4.762902 4.395576 47 H 4.894384 6.878345 5.989842 4.918715 4.817701 48 H 3.550521 5.137167 4.551636 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213069077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000004 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2057. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3139 758. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000193 -0.000001070 -0.000000797 2 9 -0.000000024 -0.000000222 -0.000000175 3 9 0.000000986 0.000001373 0.000000539 4 8 0.000000288 0.000000337 0.000000022 5 7 -0.000000660 0.000000445 0.000000379 6 7 -0.000000696 0.000000274 0.000000840 7 7 -0.000001030 0.000000770 0.000001070 8 7 0.000000036 -0.000000385 -0.000000357 9 7 -0.000000233 -0.000000110 0.000000083 10 6 -0.000000812 0.000000702 0.000001075 11 6 -0.000000765 0.000000436 0.000000882 12 6 -0.000000391 -0.000000169 0.000000156 13 6 0.000000003 0.000000298 0.000000034 14 6 0.000000314 -0.000000291 -0.000000434 15 6 0.000000803 -0.000000159 -0.000000551 16 6 0.000000153 -0.000000512 -0.000000485 17 6 -0.000000180 -0.000001005 -0.000000774 18 6 -0.000000091 -0.000000730 -0.000000385 19 6 -0.000000290 -0.000000162 -0.000000069 20 6 -0.000000141 -0.000000544 -0.000000346 21 6 -0.000000415 -0.000000792 -0.000000519 22 6 -0.000000328 -0.000000755 -0.000000340 23 6 -0.000000232 -0.000000299 -0.000000095 24 6 0.000000009 -0.000000016 -0.000000071 25 6 0.000000118 -0.000000197 -0.000000147 26 6 0.000000350 0.000000314 0.000000123 27 6 0.000000543 0.000000752 0.000000307 28 6 0.000000601 0.000001028 0.000000434 29 6 0.000000680 0.000000805 0.000000277 30 6 0.000000386 0.000000403 0.000000122 31 6 0.000000168 0.000000226 0.000000028 32 1 -0.000000985 0.000000853 0.000001303 33 1 -0.000000592 0.000000427 0.000000805 34 1 0.000000160 0.000000113 0.000000168 35 1 0.000000153 -0.000000483 -0.000000468 36 1 -0.000000330 -0.000001360 -0.000000856 37 1 -0.000000620 -0.000001098 -0.000000554 38 1 -0.000000653 -0.000000909 -0.000000365 39 1 0.000000251 0.000000261 0.000000078 40 1 0.000000297 0.000000063 -0.000000143 41 1 0.000000613 0.000000899 0.000000369 42 1 0.000000761 0.000001004 0.000000392 43 1 0.000000299 0.000000264 0.000000052 44 1 -0.000000520 -0.000000256 0.000000101 45 1 -0.000000587 -0.000000226 0.000000160 46 1 0.000000925 0.000000072 -0.000000490 47 1 0.000000918 -0.000000396 -0.000000858 48 1 0.000000954 0.000000029 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001373 RMS 0.000000560 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 0.000000035 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 19 112 DE= -1.64D-11 DEPred=-1.66D-12 R= 9.85D+00 Trust test= 9.85D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00248 0.00260 0.00313 0.00363 0.00776 Eigenvalues --- 0.00919 0.00996 0.01393 0.01542 0.01659 Eigenvalues --- 0.01807 0.01890 0.02043 0.02078 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02187 0.02196 Eigenvalues --- 0.02207 0.02213 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02321 0.02407 Eigenvalues --- 0.02466 0.02503 0.02783 0.03161 0.04514 Eigenvalues --- 0.04741 0.04913 0.05175 0.05450 0.05566 Eigenvalues --- 0.05623 0.06088 0.06517 0.06908 0.07235 Eigenvalues --- 0.07896 0.08326 0.08891 0.09635 0.12709 Eigenvalues --- 0.14903 0.15477 0.15860 0.15936 0.15980 Eigenvalues --- 0.15989 0.16002 0.16007 0.16012 0.16016 Eigenvalues --- 0.16041 0.16135 0.16160 0.16884 0.18848 Eigenvalues --- 0.19353 0.19806 0.21443 0.21919 0.21970 Eigenvalues --- 0.22294 0.22921 0.23019 0.23659 0.23758 Eigenvalues --- 0.23953 0.24642 0.24669 0.24915 0.24983 Eigenvalues --- 0.25084 0.25174 0.25396 0.25877 0.26772 Eigenvalues --- 0.28259 0.29376 0.30383 0.30644 0.32144 Eigenvalues --- 0.33282 0.33679 0.34359 0.34461 0.34539 Eigenvalues --- 0.34631 0.34732 0.34812 0.35276 0.35354 Eigenvalues --- 0.35424 0.35476 0.35488 0.35509 0.35562 Eigenvalues --- 0.35783 0.36000 0.36141 0.36257 0.37126 Eigenvalues --- 0.39161 0.39772 0.41365 0.42448 0.42706 Eigenvalues --- 0.43259 0.44566 0.45564 0.45680 0.46811 Eigenvalues --- 0.46996 0.47149 0.47520 0.47974 0.47997 Eigenvalues --- 0.48226 0.48750 0.49888 0.50957 0.51341 Eigenvalues --- 0.53255 0.53939 0.54912 0.56220 0.59520 Eigenvalues --- 0.63895 0.66034 1.26730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.19671247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48225702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00518 D11 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D12 -3.10432 -0.00000 0.00000 -0.00000 -0.00000 -3.10432 D13 0.04525 0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58357 0.00000 0.00000 0.00001 0.00001 -1.58356 D15 2.55360 0.00000 0.00000 0.00002 0.00002 2.55362 D16 0.51160 0.00000 0.00000 0.00002 0.00002 0.51161 D17 1.51153 0.00000 0.00000 0.00002 0.00002 1.51155 D18 -0.63448 0.00000 0.00000 0.00002 0.00002 -0.63446 D19 -2.67648 0.00000 0.00000 0.00002 0.00002 -2.67647 D20 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 0.00000 0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 -0.00000 0.00000 0.00000 0.00000 -3.13586 D24 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.13741 -0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01294 -0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 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-0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.127975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972966 6.685674 2 9 0 -2.018490 10.802727 2.800188 3 9 0 2.366577 9.395218 -0.054845 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115332 11.190450 5.099051 6 7 0 2.097020 10.918152 5.982095 7 7 0 2.730049 12.575647 4.579130 8 7 0 -0.484682 7.382121 6.489047 9 7 0 3.758511 4.215864 11.982160 10 6 0 3.039212 11.773538 5.629288 11 6 0 1.511145 12.175291 4.271201 12 6 0 -0.112705 10.433346 5.106644 13 6 0 -0.057032 9.194295 4.172751 14 6 0 -1.349038 8.335054 4.371638 15 6 0 -1.352172 7.108866 3.451825 16 6 0 -1.469124 7.889810 5.802130 17 6 0 -2.181894 7.279903 8.045555 18 6 0 -0.861540 7.036549 7.767931 19 6 0 2.977800 4.698288 11.269392 20 6 0 0.125556 6.445499 8.681325 21 6 0 -0.111898 6.374186 10.061047 22 6 0 0.817383 5.800580 10.912230 23 6 0 2.015281 5.290112 10.393831 24 6 0 2.267859 5.364715 9.018328 25 6 0 1.329323 5.937638 8.175090 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173932 9.306748 1.963452 28 6 0 1.281482 9.742303 0.651787 29 6 0 0.308411 10.522353 0.047123 30 6 0 -0.810994 10.873872 0.793772 31 6 0 -0.916155 10.437338 2.103754 32 1 0 3.982969 11.823862 6.155258 33 1 0 0.886134 12.564631 3.479444 34 1 0 0.931539 8.013624 5.323169 35 1 0 -2.212459 8.963228 4.133946 36 1 0 -2.731946 7.071858 8.951963 37 1 0 -1.024015 6.787111 10.479759 38 1 0 0.627642 5.752014 11.979097 39 1 0 3.196196 4.971152 8.618310 40 1 0 1.519942 5.990339 7.109038 41 1 0 1.954614 8.701582 2.407152 42 1 0 0.428277 10.844593 -0.981049 43 1 0 -1.604695 11.481727 0.373490 44 1 0 -0.937381 11.088954 4.820665 45 1 0 -0.265810 10.108330 6.137469 46 1 0 -0.463407 6.500619 3.634181 47 1 0 -2.239517 6.496783 3.633178 48 1 0 -1.354679 7.415214 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898401 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430687 3.905885 5.599207 2.832128 0.000000 6 N 5.895806 5.203390 6.231904 3.088015 1.348193 7 N 7.617023 5.371824 5.632136 4.460023 2.190068 8 N 2.554162 5.259353 7.416519 2.774403 4.358383 9 N 9.345095 12.691300 13.177734 9.032532 10.149307 10 C 7.181374 5.875936 6.198242 4.045359 2.079052 11 C 6.595166 4.062774 5.212988 3.771587 1.346074 12 C 4.082156 3.014663 5.819409 2.420244 1.442685 13 C 4.030378 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841294 15 C 3.714197 3.809622 5.599396 2.948154 5.045915 16 C 1.736539 4.218832 7.161216 2.936510 4.250642 17 C 1.714008 6.320669 9.527834 4.987853 5.903047 18 C 2.541483 6.340433 8.785208 4.086975 5.318443 19 C 8.186117 11.573871 12.274896 7.997624 9.148227 20 C 3.980877 7.626935 9.489135 4.766859 6.027180 21 C 4.697982 8.715913 10.844388 6.089916 7.023098 22 C 6.071661 9.943283 11.644663 6.977584 7.933003 23 C 6.761598 10.213894 11.231657 6.782811 7.978633 24 C 6.292321 9.306451 9.928604 5.624374 7.115353 25 C 4.977392 7.985393 8.986800 4.485540 6.090964 26 C 5.255758 2.374225 3.622611 2.353468 3.021826 27 C 6.417352 3.623484 2.346008 2.642537 3.658381 28 C 7.585748 4.077983 1.340607 4.027823 4.680053 29 C 7.827122 3.615584 2.348804 4.939848 5.159404 30 C 6.910544 2.342822 3.606040 4.791376 4.727196 31 C 5.590320 1.354131 4.064713 3.680789 3.696745 32 H 7.958655 6.951023 6.861225 4.774661 3.120917 33 H 6.794828 3.464467 4.972734 4.250361 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190021 35 H 2.837852 2.280415 6.220945 3.353738 4.118997 36 H 2.449670 7.229989 10.607334 6.051928 6.827099 37 H 4.422244 8.722956 11.369970 6.590870 7.274491 38 H 6.770292 10.805743 12.693013 7.999790 8.783476 39 H 7.118045 9.749398 9.771604 5.811533 7.442772 40 H 4.918925 7.365173 7.976918 3.632635 5.589715 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861000 4.504017 2.591438 5.983623 6.128562 43 H 7.348246 2.553650 4.506439 5.760762 5.460248 44 H 4.157620 2.309340 6.128252 3.357542 2.073989 45 H 3.482604 3.832951 6.766294 2.730795 2.038835 46 H 4.209661 4.649942 5.476899 2.607620 5.160696 47 H 3.466771 4.391341 6.574081 3.932588 5.952672 48 H 4.608273 3.474729 4.879402 3.345546 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407459 6.399608 0.000000 9 N 9.147786 11.213766 7.629165 0.000000 10 C 1.320563 1.357126 5.695749 9.899233 0.000000 11 C 2.202454 1.319406 5.645940 11.307608 2.083457 12 C 2.425765 3.598468 3.370367 10.045701 3.464658 13 C 3.299295 4.400739 2.971882 10.016486 4.284942 14 C 4.597964 5.887667 2.477622 10.048622 5.715033 15 C 5.727988 6.915276 3.170477 10.356406 6.766445 16 C 4.681946 6.409824 1.303353 8.889253 5.953009 17 C 5.983630 8.011753 2.305145 7.757165 7.300073 18 C 5.197031 7.331410 1.377311 6.860092 6.498364 19 C 8.210846 10.337977 6.484091 1.162016 9.048409 20 C 5.583649 7.822410 2.460840 5.391210 6.796494 21 C 6.493442 8.751354 3.730159 4.830020 7.663093 22 C 7.220336 9.469318 4.874546 3.508034 8.277817 23 C 7.151568 9.348831 5.086615 2.591456 8.110741 24 C 6.331553 8.480427 4.247784 3.510868 7.290652 25 C 5.495825 7.678288 2.867034 4.833140 6.592614 26 C 4.047789 4.375076 4.429344 11.356322 4.673513 27 C 4.426986 4.466427 5.190009 11.531333 4.796111 28 C 5.519049 5.054721 6.539373 12.847356 5.656063 29 C 6.211253 5.533483 7.210301 13.932699 6.339030 30 C 5.947874 5.455636 6.688420 13.798169 6.246255 31 C 4.934768 4.898434 5.362025 12.575458 5.464408 32 H 2.099310 2.149225 6.308754 9.585656 1.081598 33 H 3.231160 2.146963 6.147784 12.257594 3.143788 34 H 3.198251 4.959867 1.940038 8.170490 4.321221 35 H 5.080255 6.138089 3.321387 10.944605 6.141168 36 H 6.850767 8.902064 3.348495 7.711344 8.151824 37 H 6.858231 9.078412 4.070712 5.633921 8.056137 38 H 8.050595 10.283073 5.833966 3.487421 9.077142 39 H 6.597320 8.623260 4.888292 3.493156 7.431781 40 H 5.087864 7.157589 2.517929 5.648651 6.159809 41 H 4.208762 4.508566 4.934877 10.726438 4.582077 42 H 7.160690 6.261812 8.283993 14.935705 7.167738 43 H 6.743645 6.137921 7.447230 14.707751 7.019575 44 H 3.253564 3.964673 4.090115 10.980791 4.115315 45 H 2.502582 4.182253 2.757486 9.223704 3.735551 46 H 5.619883 6.927991 2.987936 9.629821 6.637204 47 H 6.623553 7.908476 3.466880 10.530168 7.726162 48 H 6.082400 6.931893 4.177891 11.320035 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200632 4.781521 4.814410 3.912116 4.671193 18 C 6.653076 4.379661 4.269475 3.668593 4.344504 19 C 10.345594 8.967807 8.932334 8.917768 9.256019 20 C 7.362035 5.360787 5.283602 4.931353 5.474614 21 C 8.355202 6.404912 6.529016 6.143687 6.764603 22 C 9.231550 7.485481 7.596215 7.341409 7.878847 23 C 9.227482 7.676947 7.631445 7.540366 7.927108 24 C 8.336173 6.830767 6.599274 6.595194 6.865322 25 C 7.360823 5.630825 5.342893 5.233303 5.556205 26 C 3.298547 2.513518 1.523521 2.534446 2.996442 27 C 3.697020 3.578311 2.531584 3.620625 3.664306 28 C 4.367189 4.718798 3.806458 4.768362 4.659543 29 C 4.692719 5.077796 4.349494 5.121801 5.099160 30 C 4.379331 4.391189 3.847979 4.419979 4.640408 31 C 3.689186 3.108520 2.562030 3.122545 3.617476 32 H 3.127792 4.450581 5.212155 6.616901 7.616001 33 H 1.081251 2.861439 3.567829 4.866346 5.897131 34 H 4.331519 2.644312 1.922165 2.491939 3.088017 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121476 5.739905 5.873736 4.948482 5.670685 37 H 8.602657 6.557124 6.819673 6.309588 7.042944 38 H 10.072274 8.348269 8.559036 8.273620 8.858616 39 H 8.581164 7.288086 6.941284 7.071719 7.207638 40 H 6.804927 5.139595 4.623198 4.606744 4.782818 41 H 3.967115 3.815766 2.721548 3.861045 3.816140 42 H 5.525350 6.125503 5.433292 6.173159 6.064324 43 H 5.038020 5.072266 4.697019 5.094320 5.353674 44 H 2.734468 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042065 4.213963 2.776885 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539411 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300166 6.765642 27 C 4.871232 7.236134 6.556593 10.540035 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573433 8.982762 8.551637 12.922255 9.550058 30 C 5.866976 8.208796 7.960307 12.737009 9.094014 31 C 4.524783 6.846640 6.606909 11.493846 7.764301 32 H 6.732517 7.888366 6.999168 8.828280 7.084309 33 H 5.726784 7.628270 7.211461 11.266663 8.067330 34 H 2.451105 4.200381 3.185384 7.108882 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826415 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778168 6.913798 42 H 7.638219 10.049854 9.628576 13.940962 10.620976 43 H 6.510789 8.766359 8.659655 13.628462 9.868002 44 H 3.388296 5.143695 5.011399 9.887129 6.131574 45 H 2.546026 3.913077 3.528334 8.131801 4.476684 46 H 2.764294 4.797989 4.187316 8.566607 5.081690 47 H 2.690424 4.481704 4.391622 9.421611 5.574943 48 H 3.434131 5.704594 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037585 9.080592 9.038036 7.930075 6.717736 27 C 8.707716 9.617742 9.376167 8.155217 7.068202 28 C 10.090585 11.001331 10.736288 9.493958 8.430768 29 C 10.847241 11.857688 11.719390 10.532008 9.387530 30 C 10.325614 11.435607 11.459814 10.366941 9.134068 31 C 8.970761 10.104155 10.188848 9.147720 7.883564 32 H 7.856341 8.302388 8.032881 7.270444 6.765292 33 H 9.090389 10.050046 10.099621 9.188427 8.134035 34 H 5.120938 6.012338 5.856930 4.738847 3.549845 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262527 9.057895 8.684978 7.412183 6.426467 42 H 11.924941 12.924533 12.757693 11.549921 10.427126 43 H 11.052790 12.215029 12.322643 11.275980 10.010511 44 H 7.097328 8.255499 8.567669 7.788508 6.551806 45 H 5.418670 6.521378 6.821673 6.100878 4.908260 46 H 6.437714 7.422970 7.300828 6.143219 4.914334 47 H 6.771950 7.925525 8.078725 7.113217 5.803294 48 H 7.827886 8.929388 8.929055 7.816106 6.534946 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649021 5.638953 6.474497 7.246076 7.254660 33 H 3.121896 3.604839 4.014658 4.035529 3.598854 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993998 5.048543 4.095294 36 H 7.295111 8.312033 9.598532 10.022269 9.203339 37 H 8.338201 9.149154 10.518437 11.160971 10.515005 38 H 10.059364 10.641790 12.027380 12.854184 12.386064 39 H 8.155179 8.195979 9.481324 10.612275 10.588818 40 H 5.897015 6.131504 7.471961 8.478066 8.316535 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320588 3.653296 4.737914 5.443990 5.226287 47 H 4.006246 4.726046 5.640880 5.962964 5.409418 48 H 2.663620 3.188238 3.928232 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506808 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951920 4.910504 0.000000 35 H 2.824019 7.117040 4.795806 3.492953 0.000000 36 H 7.843566 8.688681 8.556256 5.241774 5.201964 37 H 9.137464 8.315050 9.275387 5.649685 6.813018 38 H 11.038930 9.057740 10.895993 7.036235 8.940047 39 H 9.446167 7.324293 9.455435 5.024267 8.080825 40 H 7.124833 6.403607 7.536377 2.762106 5.623171 41 H 3.368415 5.283101 4.149049 3.165932 4.518271 42 H 3.389596 8.032539 4.802516 6.928984 6.056087 43 H 2.135099 8.047850 4.125998 6.554353 4.566535 44 H 2.794041 5.150832 2.702166 3.633597 2.572182 45 H 4.099031 4.582083 3.798089 2.546473 3.019074 46 H 4.247934 7.379906 6.214294 2.662281 3.061599 47 H 4.429265 8.570763 6.827306 3.900317 2.516912 48 H 3.068389 7.874453 5.718105 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309171 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815011 10.103610 7.350926 5.444953 42 H 11.085363 12.244281 13.926215 11.589063 9.497633 43 H 9.711222 11.158551 13.134041 11.550463 9.235058 44 H 6.035325 7.109058 9.065063 8.302775 6.104995 45 H 4.819063 5.519135 7.341687 6.673130 4.592462 46 H 5.809595 6.874467 8.449167 6.369734 4.033447 47 H 5.372400 6.959699 8.856052 7.531672 5.145059 48 H 6.701141 8.108012 9.919667 8.081801 5.695758 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965285 4.514083 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492372 6.400434 6.061854 4.762900 4.395575 47 H 4.894386 6.878347 5.989843 4.918711 4.817703 48 H 3.550518 5.137171 4.551642 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211324576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000016 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3321 1963. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000081 -0.000001060 -0.000000781 2 9 -0.000000051 -0.000000204 -0.000000146 3 9 0.000000900 0.000001391 0.000000591 4 8 0.000000231 0.000000416 0.000000124 5 7 -0.000000558 0.000000039 0.000000883 6 7 -0.000000853 0.000000581 0.000000515 7 7 -0.000000631 0.000000832 0.000001144 8 7 0.000000034 -0.000000322 -0.000000392 9 7 -0.000000273 -0.000000093 0.000000060 10 6 -0.000000975 0.000000575 0.000001194 11 6 -0.000000824 0.000000431 0.000000743 12 6 -0.000000370 0.000000082 0.000000216 13 6 0.000000157 -0.000000052 0.000000010 14 6 0.000000270 -0.000000284 -0.000000383 15 6 0.000000778 -0.000000144 -0.000000575 16 6 0.000000101 -0.000000571 -0.000000417 17 6 -0.000000263 -0.000001076 -0.000000715 18 6 -0.000000056 -0.000000643 -0.000000568 19 6 -0.000000379 -0.000000081 -0.000000165 20 6 -0.000000125 -0.000000549 -0.000000405 21 6 -0.000000387 -0.000000895 -0.000000287 22 6 -0.000000367 -0.000000749 -0.000000370 23 6 -0.000000110 -0.000000370 -0.000000092 24 6 0.000000082 -0.000000052 0.000000120 25 6 0.000000151 -0.000000122 -0.000000209 26 6 0.000000275 0.000000338 0.000000097 27 6 0.000000507 0.000000761 0.000000338 28 6 0.000000807 0.000000954 0.000000334 29 6 0.000000613 0.000000819 0.000000309 30 6 0.000000334 0.000000434 0.000000141 31 6 0.000000252 0.000000169 0.000000017 32 1 -0.000001017 0.000000877 0.000001267 33 1 -0.000000691 0.000000489 0.000000654 34 1 0.000000146 0.000000185 0.000000059 35 1 0.000000183 -0.000000440 -0.000000473 36 1 -0.000000406 -0.000001329 -0.000000875 37 1 -0.000000629 -0.000001159 -0.000000561 38 1 -0.000000682 -0.000000933 -0.000000412 39 1 0.000000235 0.000000317 0.000000056 40 1 0.000000331 0.000000067 -0.000000120 41 1 0.000000589 0.000000894 0.000000380 42 1 0.000000768 0.000001018 0.000000356 43 1 0.000000306 0.000000275 0.000000027 44 1 -0.000000565 -0.000000234 0.000000146 45 1 -0.000000542 -0.000000281 0.000000045 46 1 0.000000920 0.000000084 -0.000000479 47 1 0.000000933 -0.000000406 -0.000000867 48 1 0.000000936 0.000000021 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000563 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 0.000000051 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 19 113 DE= 3.96D-11 DEPred=-1.13D-11 R=-3.51D+00 Trust test=-3.51D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00229 0.00286 0.00302 0.00362 0.00772 Eigenvalues --- 0.00912 0.01008 0.01361 0.01558 0.01655 Eigenvalues --- 0.01807 0.01890 0.02043 0.02076 0.02079 Eigenvalues --- 0.02139 0.02152 0.02183 0.02186 0.02195 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02245 Eigenvalues --- 0.02256 0.02266 0.02272 0.02322 0.02412 Eigenvalues --- 0.02448 0.02498 0.02784 0.03152 0.04379 Eigenvalues --- 0.04714 0.04861 0.05192 0.05458 0.05571 Eigenvalues --- 0.05622 0.06116 0.06555 0.06934 0.07406 Eigenvalues --- 0.07978 0.08323 0.08896 0.09626 0.12713 Eigenvalues --- 0.14949 0.15554 0.15796 0.15936 0.15981 Eigenvalues --- 0.15991 0.16002 0.16007 0.16012 0.16018 Eigenvalues --- 0.16048 0.16135 0.16157 0.16879 0.18884 Eigenvalues --- 0.19357 0.19782 0.21427 0.21616 0.21994 Eigenvalues --- 0.22287 0.23001 0.23026 0.23689 0.23772 Eigenvalues --- 0.23955 0.24466 0.24709 0.24928 0.24988 Eigenvalues --- 0.25098 0.25143 0.25405 0.25871 0.26707 Eigenvalues --- 0.28233 0.29386 0.30409 0.30596 0.32216 Eigenvalues --- 0.33373 0.33721 0.34270 0.34473 0.34537 Eigenvalues --- 0.34613 0.34737 0.34813 0.35326 0.35370 Eigenvalues --- 0.35425 0.35479 0.35489 0.35515 0.35569 Eigenvalues --- 0.35776 0.36002 0.36177 0.36335 0.37089 Eigenvalues --- 0.39185 0.39811 0.41241 0.42262 0.42640 Eigenvalues --- 0.43277 0.44374 0.45409 0.45587 0.46824 Eigenvalues --- 0.46992 0.47128 0.47597 0.47935 0.48045 Eigenvalues --- 0.48227 0.48896 0.49809 0.50697 0.51246 Eigenvalues --- 0.53304 0.53963 0.54920 0.56368 0.59579 Eigenvalues --- 0.64070 0.66122 1.26725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.53012687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29095550D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64610 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77603 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89757 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 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D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.262903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961784 7.972946 6.685670 2 9 0 -2.018488 10.802743 2.800192 3 9 0 2.366550 9.395187 -0.054862 4 8 0 1.083369 8.432580 4.455563 5 7 0 1.115353 11.190438 5.099053 6 7 0 2.097013 10.918144 5.982128 7 7 0 2.730107 12.575594 4.579139 8 7 0 -0.484684 7.382139 6.489052 9 7 0 3.758529 4.215906 11.982163 10 6 0 3.039230 11.773506 5.629325 11 6 0 1.511204 12.175252 4.271189 12 6 0 -0.112698 10.433356 5.106639 13 6 0 -0.057036 9.194299 4.172749 14 6 0 -1.349047 8.335069 4.371643 15 6 0 -1.352199 7.108884 3.451826 16 6 0 -1.469130 7.889820 5.802134 17 6 0 -2.181904 7.279878 8.045547 18 6 0 -0.861545 7.036547 7.767929 19 6 0 2.977815 4.698322 11.269393 20 6 0 0.125555 6.445504 8.681324 21 6 0 -0.111931 6.374121 10.061038 22 6 0 0.817355 5.800524 10.912221 23 6 0 2.015292 5.290136 10.393832 24 6 0 2.267901 5.364807 9.018339 25 6 0 1.329360 5.937721 8.175100 26 6 0 0.056479 9.651384 2.723851 27 6 0 1.173916 9.306734 1.963442 28 6 0 1.281463 9.742284 0.651774 29 6 0 0.308394 10.522341 0.047114 30 6 0 -0.811003 10.873872 0.793768 31 6 0 -0.916161 10.437343 2.103752 32 1 0 3.982973 11.823826 6.155318 33 1 0 0.886221 12.564582 3.479406 34 1 0 0.931531 8.013629 5.323167 35 1 0 -2.212463 8.963252 4.133959 36 1 0 -2.731961 7.071820 8.951950 37 1 0 -1.024079 6.786981 10.479744 38 1 0 0.627588 5.751903 11.979080 39 1 0 3.196268 4.971306 8.618328 40 1 0 1.520005 5.990473 7.109056 41 1 0 1.954595 8.701562 2.407140 42 1 0 0.428257 10.844577 -0.981059 43 1 0 -1.604701 11.481732 0.373489 44 1 0 -0.937362 11.088976 4.820657 45 1 0 -0.265810 10.108341 6.137463 46 1 0 -0.463436 6.500631 3.634171 47 1 0 -2.239545 6.496806 3.633185 48 1 0 -1.354715 7.415235 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898418 0.000000 3 F 8.709115 5.418589 0.000000 4 O 4.641972 4.240217 4.787181 0.000000 5 N 5.430714 3.905897 5.599220 2.832116 0.000000 6 N 5.895812 5.203401 6.231958 3.088026 1.348192 7 N 7.617051 5.371853 5.632152 4.459998 2.190068 8 N 2.554161 5.259351 7.416516 2.774399 4.358366 9 N 9.345095 12.691294 13.177729 9.032526 10.149270 10 C 7.181385 5.875958 6.198297 4.045355 2.079052 11 C 6.595204 4.062800 5.212974 3.771556 1.346074 12 C 4.082187 3.014661 5.819412 2.420243 1.442685 13 C 4.030389 2.884146 4.877174 1.400258 2.493412 14 C 2.843725 3.001170 5.875667 2.435816 3.841292 15 C 3.714178 3.809614 5.599387 2.948161 5.045915 16 C 1.736537 4.218835 7.161213 2.936510 4.250642 17 C 1.714008 6.320683 9.527833 4.987857 5.903068 18 C 2.541483 6.340439 8.785206 4.086975 5.318443 19 C 8.186118 11.573866 12.274891 7.997618 9.148193 20 C 3.980877 7.626937 9.489133 4.766858 6.027168 21 C 4.697980 8.715936 10.844407 6.089938 7.023135 22 C 6.071659 9.943300 11.644678 6.977601 7.933026 23 C 6.761599 10.213891 11.231653 6.782807 7.978605 24 C 6.292324 9.306430 9.928579 5.624346 7.115275 25 C 4.977395 7.985372 8.986775 4.485509 6.090886 26 C 5.255766 2.374225 3.622611 2.353469 3.021836 27 C 6.417355 3.623484 2.346008 2.642539 3.658391 28 C 7.585750 4.077983 1.340606 4.027825 4.680068 29 C 7.827126 3.615584 2.348804 4.939849 5.159421 30 C 6.910552 2.342822 3.606040 4.791377 4.727213 31 C 5.590330 1.354131 4.064713 3.680789 3.696759 32 H 7.958656 6.951045 6.861302 4.774665 3.120917 33 H 6.794880 3.464497 4.972674 4.250317 2.136360 34 H 4.125042 4.779871 5.735084 0.975352 3.190005 35 H 2.837854 2.280414 6.220945 3.353737 4.118996 36 H 2.449668 7.230004 10.607334 6.051934 6.827126 37 H 4.422241 8.722999 11.370006 6.590910 7.274575 38 H 6.770289 10.805771 12.693041 7.999817 8.783527 39 H 7.118049 9.749361 9.771560 5.811486 7.442654 40 H 4.918932 7.365133 7.976870 3.632570 5.589588 41 H 6.558009 4.511634 2.590806 2.242192 3.761014 42 H 8.861003 4.504017 2.591438 5.983625 6.128580 43 H 7.348257 2.553651 4.506439 5.760762 5.460266 44 H 4.157667 2.309337 6.128250 3.357542 2.073991 45 H 3.482631 3.832942 6.766299 2.730796 2.038833 46 H 4.209644 4.649933 5.476882 2.607627 5.160692 47 H 3.466739 4.391337 6.574072 3.932593 5.952671 48 H 4.608255 3.474718 4.879397 3.345558 5.255735 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407433 6.399580 0.000000 9 N 9.147735 11.213688 7.629165 0.000000 10 C 1.320563 1.357126 5.695718 9.899155 0.000000 11 C 2.202454 1.319406 5.645920 11.307554 2.083457 12 C 2.425762 3.598469 3.370365 10.045691 3.464657 13 C 3.299306 4.400735 2.971879 10.016481 4.284948 14 C 4.597964 5.887665 2.477624 10.048625 5.715032 15 C 5.727998 6.915271 3.170488 10.356425 6.766450 16 C 4.681936 6.409820 1.303354 8.889254 5.952999 17 C 5.983629 8.011770 2.305145 7.757166 7.300073 18 C 5.197013 7.331397 1.377311 6.860092 6.498342 19 C 8.210796 10.337904 6.484091 1.162016 9.048335 20 C 5.583620 7.822379 2.460840 5.391210 6.796455 21 C 6.493465 8.751381 3.730165 4.830018 7.663110 22 C 7.220345 9.469325 4.874550 3.508033 8.277816 23 C 7.151523 9.348770 5.086616 2.591456 8.110676 24 C 6.331456 8.480305 4.247781 3.510869 7.290527 25 C 5.495729 7.678176 2.867029 4.833140 6.592497 26 C 4.047819 4.375087 4.429342 11.356318 4.673541 27 C 4.427029 4.466436 5.190006 11.531328 4.796150 28 C 5.519098 5.054742 6.539371 12.847351 5.656114 29 C 6.211297 5.533515 7.210298 13.932694 6.339081 30 C 5.947907 5.455672 6.688418 13.798164 6.246298 31 C 4.934793 4.898462 5.362023 12.575452 5.464440 32 H 2.099309 2.149225 6.308718 9.585559 1.081598 33 H 3.231160 2.146964 6.147769 12.257546 3.143788 34 H 3.198247 4.959836 1.940034 8.170487 4.321204 35 H 5.080248 6.138094 3.321386 10.944604 6.141167 36 H 6.850770 8.902089 3.348496 7.711349 8.151830 37 H 6.858300 9.078496 4.070723 5.633918 8.056208 38 H 8.050633 10.283116 5.833972 3.487419 9.077176 39 H 6.597181 8.623082 4.888286 3.493159 7.431604 40 H 5.087716 7.157419 2.517919 5.648650 6.159637 41 H 4.208807 4.508561 4.934872 10.726433 4.582112 42 H 7.160736 6.261848 8.283990 14.935700 7.167794 43 H 6.743675 6.137963 7.447229 14.707746 7.019618 44 H 3.253557 3.964681 4.090122 10.980786 4.115314 45 H 2.502567 4.182251 2.757481 9.223699 3.735541 46 H 5.619896 6.927976 2.987952 9.629846 6.637207 47 H 6.623557 7.908472 3.466890 10.530187 7.726164 48 H 6.082419 6.931896 4.177902 11.320056 6.979343 11 12 13 14 15 11 C 0.000000 12 C 2.523735 0.000000 13 C 3.369740 1.552581 0.000000 14 C 4.789377 2.543931 1.564330 0.000000 15 C 5.876948 3.914956 2.558542 1.532842 0.000000 16 C 5.439772 2.965332 2.520034 1.502987 2.479411 17 C 7.200661 4.781550 4.814420 3.912116 4.671181 18 C 6.653076 4.379674 4.269479 3.668593 4.344505 19 C 10.345545 8.967799 8.932328 8.917770 9.256036 20 C 7.362019 5.360793 5.283603 4.931355 5.474622 21 C 8.355241 6.404956 6.529040 6.143695 6.764602 22 C 9.231571 7.485514 7.596233 7.341415 7.878850 23 C 9.227442 7.676943 7.631442 7.540368 7.927124 24 C 8.336077 6.830727 6.599249 6.595192 6.865348 25 C 7.360733 5.630783 5.342865 5.233300 5.556231 26 C 3.298544 2.513519 1.523522 2.534444 2.996435 27 C 3.697006 3.578315 2.531585 3.620622 3.664299 28 C 4.367182 4.718801 3.806459 4.768360 4.659534 29 C 4.692726 5.077797 4.349494 5.121798 5.099149 30 C 4.379349 4.391189 3.847979 4.419977 4.640398 31 C 3.689202 3.108520 2.562030 3.122543 3.617467 32 H 3.127792 4.450580 5.212165 6.616900 7.616011 33 H 1.081251 2.861442 3.567809 4.866342 5.897111 34 H 4.331487 2.644309 1.922162 2.491938 3.088026 35 H 4.919500 2.741592 2.168123 1.093890 2.155003 36 H 8.121515 5.739938 5.873747 4.948481 5.670669 37 H 8.602749 6.557204 6.819717 6.309602 7.042934 38 H 10.072327 8.348321 8.559066 8.273629 8.858613 39 H 8.581020 7.288018 6.941241 7.071713 7.207672 40 H 6.804782 5.139514 4.623144 4.606737 4.782859 41 H 3.967089 3.815770 2.721548 3.861041 3.816134 42 H 5.525358 6.125504 5.433292 6.173156 6.064313 43 H 5.038045 5.072265 4.697020 5.094319 5.353664 44 H 2.734482 1.091648 2.187363 2.820478 4.229293 45 H 3.303464 1.091639 2.176961 2.726906 4.170088 46 H 6.042046 4.213965 2.776882 2.166411 1.092301 47 H 6.835197 4.710729 3.511545 2.171985 1.093121 48 H 5.861897 4.238157 2.825152 2.173053 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229200 0.000000 21 C 4.719915 3.027770 2.501815 3.716848 1.401823 22 C 5.975464 4.404755 3.772669 2.451532 2.423115 23 C 6.323230 5.204803 4.268665 1.429441 2.799761 24 C 5.539411 4.941112 3.761871 2.452636 2.423042 25 C 4.156104 3.761269 2.484606 3.718624 1.401161 26 C 3.860883 6.241383 5.755247 10.300161 6.765643 27 C 4.871231 7.236137 6.556594 10.540030 7.376695 28 C 6.125650 8.527968 7.909055 11.876574 8.756629 29 C 6.573432 8.982766 8.551637 12.922250 9.550058 30 C 5.866977 8.208804 7.960310 12.737004 9.094015 31 C 4.524784 6.846650 6.606913 11.493841 7.764303 32 H 6.732502 7.888355 6.999136 8.828188 7.084259 33 H 5.726792 7.628312 7.211469 11.266620 8.067322 34 H 2.451104 4.200384 3.185384 7.108878 3.792866 35 H 2.118398 4.258545 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213958 6.603452 2.937841 37 H 4.826424 2.740223 2.728120 4.582707 2.161616 38 H 6.864516 5.069579 4.647754 2.671565 3.407098 39 H 6.181797 5.880674 4.631873 2.674022 3.406832 40 H 3.774983 4.030350 2.683312 4.593829 2.150249 41 H 4.889458 7.136067 6.280206 9.778162 6.913796 42 H 7.638218 10.049858 9.628576 13.940957 10.620975 43 H 6.510791 8.766369 8.659659 13.628457 9.868004 44 H 3.388314 5.143737 5.011421 9.887126 6.131588 45 H 2.546029 3.913108 3.528348 8.131797 4.476692 46 H 2.764295 4.797979 4.187321 8.566630 5.081703 47 H 2.690421 4.481681 4.391619 9.421628 5.574947 48 H 3.434131 5.704584 5.400962 10.235600 6.523071 21 22 23 24 25 21 C 0.000000 22 C 1.384593 0.000000 23 C 2.410571 1.401527 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037608 9.080609 9.038033 7.930051 6.717711 27 C 8.707737 9.617759 9.376164 8.155192 7.068176 28 C 10.090606 11.001347 10.736285 9.493934 8.430743 29 C 10.847261 11.857704 11.719387 10.531985 9.387506 30 C 10.325636 11.435624 11.459811 10.366919 9.134046 31 C 8.970783 10.104172 10.188845 9.147698 7.883541 32 H 7.856346 8.302375 8.032800 7.270302 6.765162 33 H 9.090435 10.050073 10.099587 9.188340 8.133954 34 H 5.120959 6.012354 5.856927 4.738823 3.549815 35 H 6.800449 8.070161 8.399506 7.541860 6.166780 36 H 2.929406 4.249294 5.271606 5.283647 4.287657 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156842 3.406826 3.872632 39 H 3.872142 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394927 2.143867 1.084241 41 H 8.262546 9.057911 8.684973 7.412156 6.426438 42 H 11.924961 12.924550 12.757689 11.549898 10.427103 43 H 11.052813 12.215047 12.322641 11.275959 10.010490 44 H 7.097379 8.255538 8.567671 7.788476 6.551774 45 H 5.418720 6.521415 6.821672 6.100841 4.908219 46 H 6.437716 7.422978 7.300850 6.143254 4.914369 47 H 6.771934 7.925517 8.078740 7.113254 5.803331 48 H 7.827889 8.929395 8.929072 7.816132 6.534971 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408807 1.386270 0.000000 29 C 2.826118 2.428815 1.385989 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380416 2.724132 2.395103 1.384801 32 H 5.649056 5.639006 6.474564 7.246141 7.254712 33 H 3.121868 3.604787 4.014609 4.035499 3.598850 34 H 3.194433 3.608133 4.993257 5.875259 5.633193 35 H 2.758628 4.036915 4.993998 5.048542 4.095294 36 H 7.295120 8.312037 9.598535 10.022273 9.203348 37 H 8.338243 9.149194 10.518476 11.161011 10.515047 38 H 10.059393 10.641819 12.027409 12.854212 12.386093 39 H 8.155137 8.195935 9.481281 10.612234 10.588779 40 H 5.896966 6.131453 7.471913 8.478022 8.316492 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910840 4.965853 4.034609 45 H 3.459108 4.487520 5.711465 6.131350 5.425711 46 H 3.320578 3.653282 4.737898 5.443973 5.226272 47 H 4.006242 4.726040 5.640872 5.962955 5.409411 48 H 2.663616 3.188236 3.928225 4.239064 3.853184 31 32 33 34 35 31 C 0.000000 32 H 6.506846 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433168 4.951906 4.910466 0.000000 35 H 2.824019 7.117037 4.795817 3.492950 0.000000 36 H 7.843576 8.688674 8.556309 5.241779 5.201965 37 H 9.137507 8.315110 9.275487 5.649723 6.813032 38 H 11.038958 9.057763 10.896052 7.036261 8.940055 39 H 9.446127 7.324094 9.455299 5.024226 8.080815 40 H 7.124789 6.403424 7.536243 2.762040 5.623161 41 H 3.368414 5.283152 4.148988 3.165932 4.518269 42 H 3.389596 8.032610 4.802489 6.928984 6.056087 43 H 2.135099 8.047899 4.126012 6.554352 4.566536 44 H 2.794038 5.150828 2.702189 3.633598 2.572186 45 H 4.099026 4.582070 3.798099 2.546472 3.019059 46 H 4.247921 7.379915 6.214260 2.662293 3.061599 47 H 4.429259 8.570766 6.827295 3.900322 2.516915 48 H 3.068377 7.874477 5.718083 3.756738 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309144 0.000000 38 H 4.710867 2.459146 0.000000 39 H 6.298204 4.957104 4.301408 0.000000 40 H 4.758654 4.297480 4.956860 2.475168 0.000000 41 H 8.213063 8.815048 10.103637 7.350879 5.444896 42 H 11.085366 12.244321 13.926244 11.589022 9.497590 43 H 9.711233 11.158594 13.134070 11.550425 9.235020 44 H 6.035371 7.109145 9.065122 8.302716 6.104929 45 H 4.819098 5.519223 7.341744 6.673066 4.592382 46 H 5.809582 6.874460 8.449168 6.369779 4.033501 47 H 5.372371 6.959664 8.856032 7.531724 5.145121 48 H 6.701125 8.108007 9.919669 8.081834 5.695794 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965279 4.514078 0.000000 45 H 4.563391 7.190071 6.074720 1.773867 0.000000 46 H 3.492360 6.400416 6.061840 4.762905 4.395577 47 H 4.894379 6.878338 5.989836 4.918718 4.817699 48 H 3.550519 5.137160 4.551628 4.417715 4.731348 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773967 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311361 0.0724234 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211091083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000028 -0.000015 0.000021 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3122 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1100 308. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000566 -0.000001204 -0.000000749 2 9 0.000000025 -0.000000256 -0.000000293 3 9 0.000001221 0.000001304 0.000000374 4 8 0.000000802 0.000000243 -0.000000602 5 7 -0.000001222 0.000000999 -0.000000150 6 7 -0.000000366 0.000000248 0.000001180 7 7 -0.000001052 0.000000785 0.000001174 8 7 -0.000000373 -0.000000251 -0.000000697 9 7 -0.000000280 -0.000000047 -0.000000015 10 6 -0.000000514 0.000000713 0.000000916 11 6 -0.000000991 -0.000000083 0.000001174 12 6 -0.000000126 -0.000000850 -0.000000179 13 6 -0.000000597 0.000001298 0.000000003 14 6 0.000000396 -0.000000424 -0.000000656 15 6 0.000000815 -0.000000241 -0.000000348 16 6 0.000000737 -0.000000552 -0.000000346 17 6 -0.000000117 -0.000000681 -0.000001020 18 6 -0.000000085 -0.000001042 0.000000066 19 6 -0.000000075 -0.000000369 0.000000217 20 6 -0.000000130 -0.000000539 -0.000000261 21 6 -0.000000495 -0.000000716 -0.000000969 22 6 -0.000000036 -0.000000874 -0.000000413 23 6 -0.000000444 -0.000000186 0.000000036 24 6 -0.000000153 0.000000049 -0.000000192 25 6 0.000000065 -0.000000190 -0.000000091 26 6 0.000000599 0.000000097 0.000000177 27 6 0.000000591 0.000000710 0.000000391 28 6 0.000000087 0.000001250 0.000000701 29 6 0.000000947 0.000000682 0.000000124 30 6 0.000000376 0.000000358 0.000000231 31 6 -0.000000068 0.000000559 0.000000019 32 1 -0.000000959 0.000000870 0.000001310 33 1 -0.000000578 0.000000482 0.000000863 34 1 0.000000095 -0.000000202 0.000000834 35 1 0.000000066 -0.000000480 -0.000000418 36 1 -0.000000199 -0.000001379 -0.000000836 37 1 -0.000000605 -0.000001051 -0.000000548 38 1 -0.000000600 -0.000000900 -0.000000337 39 1 0.000000264 0.000000231 0.000000141 40 1 0.000000244 0.000000079 -0.000000165 41 1 0.000000654 0.000000906 0.000000351 42 1 0.000000753 0.000000984 0.000000449 43 1 0.000000280 0.000000255 0.000000087 44 1 -0.000000518 -0.000000218 -0.000000019 45 1 -0.000000653 -0.000000127 0.000000372 46 1 0.000000925 0.000000096 -0.000000554 47 1 0.000000874 -0.000000404 -0.000000859 48 1 0.000000987 0.000000069 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 RMS 0.000000623 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 0.000000153 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 19 114 DE= 1.36D-12 DEPred=-3.26D-11 R=-4.18D-02 Trust test=-4.18D-02 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00239 0.00248 0.00330 0.00367 0.00776 Eigenvalues --- 0.00927 0.00999 0.01392 0.01539 0.01660 Eigenvalues --- 0.01808 0.01890 0.02042 0.02078 0.02079 Eigenvalues --- 0.02139 0.02152 0.02182 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02323 0.02406 Eigenvalues --- 0.02468 0.02503 0.02783 0.03163 0.04532 Eigenvalues --- 0.04741 0.05019 0.05169 0.05462 0.05564 Eigenvalues --- 0.05622 0.06096 0.06537 0.06908 0.07231 Eigenvalues --- 0.07951 0.08329 0.08908 0.09636 0.12697 Eigenvalues --- 0.14920 0.15482 0.15851 0.15936 0.15978 Eigenvalues --- 0.15990 0.16003 0.16007 0.16012 0.16017 Eigenvalues --- 0.16050 0.16136 0.16165 0.16903 0.18838 Eigenvalues --- 0.19354 0.19769 0.21434 0.21893 0.22021 Eigenvalues --- 0.22301 0.22904 0.23019 0.23642 0.23761 Eigenvalues --- 0.23957 0.24584 0.24663 0.24916 0.24988 Eigenvalues --- 0.25076 0.25183 0.25388 0.25882 0.26794 Eigenvalues --- 0.28270 0.29376 0.30382 0.30632 0.32288 Eigenvalues --- 0.33252 0.33640 0.34345 0.34458 0.34537 Eigenvalues --- 0.34635 0.34750 0.34816 0.35291 0.35356 Eigenvalues --- 0.35425 0.35477 0.35488 0.35512 0.35563 Eigenvalues --- 0.35773 0.36002 0.36127 0.36308 0.37135 Eigenvalues --- 0.39175 0.39769 0.41298 0.42397 0.42664 Eigenvalues --- 0.43330 0.44604 0.45560 0.45889 0.46809 Eigenvalues --- 0.46993 0.47152 0.47512 0.47991 0.48012 Eigenvalues --- 0.48233 0.48668 0.49892 0.50700 0.51267 Eigenvalues --- 0.53304 0.53947 0.54965 0.56245 0.59542 Eigenvalues --- 0.63953 0.65997 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.64955831D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42261 0.57739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64610 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 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0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D120 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 -0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.255589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972960 6.685673 2 9 0 -2.018489 10.802733 2.800189 3 9 0 2.366569 9.395207 -0.054849 4 8 0 1.083373 8.432578 4.455565 5 7 0 1.115339 11.190445 5.099052 6 7 0 2.097018 10.918146 5.982105 7 7 0 2.730070 12.575624 4.579131 8 7 0 -0.484684 7.382128 6.489049 9 7 0 3.758520 4.215881 11.982159 10 6 0 3.039220 11.773523 5.629297 11 6 0 1.511166 12.175275 4.271197 12 6 0 -0.112703 10.433349 5.106643 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349043 8.335059 4.371640 15 6 0 -1.352184 7.108872 3.451826 16 6 0 -1.469128 7.889814 5.802132 17 6 0 -2.181899 7.279896 8.045553 18 6 0 -0.861543 7.036549 7.767931 19 6 0 2.977807 4.698302 11.269391 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111913 6.374157 10.061044 22 6 0 0.817371 5.800555 10.912226 23 6 0 2.015286 5.290122 10.393831 24 6 0 2.267877 5.364755 9.018332 25 6 0 1.329338 5.937675 8.175094 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173926 9.306742 1.963450 28 6 0 1.281477 9.742296 0.651784 29 6 0 0.308407 10.522349 0.047121 30 6 0 -0.810995 10.873872 0.793771 31 6 0 -0.916157 10.437340 2.103753 32 1 0 3.982973 11.823844 6.155274 33 1 0 0.886163 12.564613 3.479432 34 1 0 0.931534 8.013625 5.323169 35 1 0 -2.212462 8.963237 4.133951 36 1 0 -2.731952 7.071848 8.951960 37 1 0 -1.024043 6.787053 10.479753 38 1 0 0.627619 5.751965 11.979089 39 1 0 3.196227 4.971219 8.618317 40 1 0 1.519969 5.990398 7.109046 41 1 0 1.954607 8.701574 2.407149 42 1 0 0.428273 10.844588 -0.981051 43 1 0 -1.604695 11.481730 0.373490 44 1 0 -0.937374 11.088961 4.820662 45 1 0 -0.265811 10.108334 6.137467 46 1 0 -0.463419 6.500624 3.634177 47 1 0 -2.239529 6.496791 3.633182 48 1 0 -1.354695 7.415222 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430696 3.905889 5.599210 2.832124 0.000000 6 N 5.895809 5.203394 6.231919 3.088018 1.348193 7 N 7.617033 5.371833 5.632136 4.460013 2.190068 8 N 2.554162 5.259353 7.416517 2.774401 4.358376 9 N 9.345096 12.691297 13.177727 9.032528 10.149291 10 C 7.181378 5.875944 6.198255 4.045356 2.079052 11 C 6.595179 4.062782 5.212980 3.771576 1.346074 12 C 4.082166 3.014663 5.819409 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875669 2.435815 3.841293 15 C 3.714190 3.809620 5.599395 2.948156 5.045915 16 C 1.736539 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320675 9.527833 4.987853 5.903053 18 C 2.541483 6.340436 8.785207 4.086974 5.318442 19 C 8.186118 11.573869 12.274891 7.997620 9.148212 20 C 3.980877 7.626936 9.489132 4.766857 6.027175 21 C 4.697981 8.715924 10.844394 6.089925 7.023114 22 C 6.071661 9.943291 11.644667 6.977591 7.933013 23 C 6.761599 10.213893 11.231653 6.782808 7.978621 24 C 6.292323 9.306441 9.928590 5.624361 7.115319 25 C 4.977393 7.985383 8.986787 4.485525 6.090930 26 C 5.255761 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027823 4.680057 29 C 7.827125 3.615584 2.348804 4.939848 5.159409 30 C 6.910548 2.342822 3.606040 4.791376 4.727201 31 C 5.590325 1.354131 4.064713 3.680789 3.696750 32 H 7.958656 6.951030 6.861244 4.774660 3.120917 33 H 6.794845 3.464477 4.972713 4.250346 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190016 35 H 2.837853 2.280416 6.220946 3.353738 4.118997 36 H 2.449669 7.229995 10.607333 6.051930 6.827107 37 H 4.422243 8.722976 11.369985 6.590887 7.274528 38 H 6.770291 10.805756 12.693023 7.999801 8.783499 39 H 7.118047 9.749381 9.771581 5.811511 7.442721 40 H 4.918928 7.365155 7.976894 3.632605 5.589659 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861002 4.504017 2.591438 5.983623 6.128567 43 H 7.348252 2.553651 4.506439 5.760762 5.460254 44 H 4.157637 2.309340 6.128251 3.357542 2.073989 45 H 3.482613 3.832949 6.766295 2.730796 2.038834 46 H 4.209656 4.649938 5.476893 2.607622 5.160694 47 H 3.466760 4.391341 6.574080 3.932589 5.952672 48 H 4.608267 3.474725 4.879403 3.345550 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407449 6.399597 0.000000 9 N 9.147765 11.213735 7.629165 0.000000 10 C 1.320563 1.357126 5.695738 9.899202 0.000000 11 C 2.202454 1.319406 5.645932 11.307586 2.083457 12 C 2.425764 3.598468 3.370366 10.045695 3.464658 13 C 3.299298 4.400736 2.971881 10.016483 4.284943 14 C 4.597964 5.887666 2.477623 10.048623 5.715031 15 C 5.727991 6.915272 3.170481 10.356412 6.766445 16 C 4.681942 6.409822 1.303353 8.889253 5.953005 17 C 5.983629 8.011757 2.305145 7.757166 7.300072 18 C 5.197024 7.331404 1.377311 6.860092 6.498356 19 C 8.210825 10.337948 6.484091 1.162016 9.048380 20 C 5.583637 7.822397 2.460840 5.391210 6.796479 21 C 6.493455 8.751367 3.730162 4.830019 7.663104 22 C 7.220342 9.469323 4.874548 3.508034 8.277820 23 C 7.151550 9.348807 5.086615 2.591456 8.110715 24 C 6.331511 8.480376 4.247783 3.510868 7.290599 25 C 5.495783 7.678240 2.867031 4.833140 6.592564 26 C 4.047798 4.375077 4.429343 11.356319 4.673520 27 C 4.426998 4.466425 5.190007 11.531328 4.796120 28 C 5.519063 5.054723 6.539372 12.847350 5.656075 29 C 6.211266 5.533489 7.210300 13.932694 6.339043 30 C 5.947884 5.455644 6.688419 13.798165 6.246267 31 C 4.934776 4.898441 5.362025 12.575454 5.464417 32 H 2.099310 2.149225 6.308741 9.585618 1.081598 33 H 3.231160 2.146963 6.147778 12.257575 3.143788 34 H 3.198249 4.959855 1.940036 8.170487 4.321214 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850766 8.902071 3.348495 7.711347 8.151825 37 H 6.858264 9.078451 4.070718 5.633920 8.056172 38 H 8.050614 10.283094 5.833969 3.487420 9.077160 39 H 6.597258 8.623184 4.888289 3.493157 7.431704 40 H 5.087798 7.157515 2.517924 5.648650 6.159733 41 H 4.208774 4.508560 4.934874 10.726432 4.582084 42 H 7.160703 6.261819 8.283992 14.935700 7.167753 43 H 6.743655 6.137932 7.447230 14.707747 7.019588 44 H 3.253562 3.964676 4.090117 10.980787 4.115315 45 H 2.502578 4.182253 2.757484 9.223701 3.735548 46 H 5.619886 6.927983 2.987942 9.629830 6.637202 47 H 6.623554 7.908473 3.466883 10.530174 7.726161 48 H 6.082406 6.931892 4.177894 11.320042 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520032 1.502987 2.479412 17 C 7.200640 4.781530 4.814413 3.912116 4.671189 18 C 6.653075 4.379665 4.269476 3.668593 4.344504 19 C 10.345574 8.967803 8.932331 8.917769 9.256025 20 C 7.362028 5.360788 5.283602 4.931353 5.474617 21 C 8.355219 6.404930 6.529026 6.143691 6.764602 22 C 9.231559 7.485494 7.596222 7.341412 7.878847 23 C 9.227466 7.676944 7.631443 7.540366 7.927114 24 C 8.336132 6.830748 6.599262 6.595192 6.865332 25 C 7.360784 5.630805 5.342880 5.233301 5.556215 26 C 3.298544 2.513518 1.523521 2.534446 2.996440 27 C 3.697013 3.578312 2.531584 3.620624 3.664305 28 C 4.367184 4.718798 3.806458 4.768362 4.659541 29 C 4.692719 5.077796 4.349494 5.121801 5.099157 30 C 4.379335 4.391189 3.847979 4.419979 4.640406 31 C 3.689190 3.108520 2.562030 3.122545 3.617474 32 H 3.127793 4.450581 5.212157 6.616900 7.616002 33 H 1.081251 2.861440 3.567822 4.866344 5.897124 34 H 4.331507 2.644311 1.922164 2.491939 3.088020 35 H 4.919495 2.741595 2.168124 1.093890 2.155003 36 H 8.121488 5.739914 5.873739 4.948482 5.670680 37 H 8.602697 6.557158 6.819692 6.309595 7.042940 38 H 10.072298 8.348291 8.559049 8.273624 8.858614 39 H 8.581102 7.288054 6.941264 7.071716 7.207651 40 H 6.804864 5.139557 4.623173 4.606740 4.782834 41 H 3.967104 3.815767 2.721548 3.861044 3.816139 42 H 5.525350 6.125503 5.433292 6.173159 6.064322 43 H 5.038027 5.072266 4.697019 5.094320 5.353671 44 H 2.734472 1.091648 2.187360 2.820473 4.229289 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042057 4.213963 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861900 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229200 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451532 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241377 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125651 8.527966 7.909055 11.876574 8.756628 29 C 6.573433 8.982764 8.551637 12.922251 9.550057 30 C 5.866977 8.208799 7.960309 12.737006 9.094014 31 C 4.524784 6.846644 6.606911 11.493843 7.764302 32 H 6.732511 7.888362 6.999156 8.828244 7.084290 33 H 5.726786 7.628283 7.211463 11.266645 8.067326 34 H 2.451104 4.200381 3.185383 7.108879 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280206 9.778162 6.913795 42 H 7.638219 10.049856 9.628576 13.940958 10.620975 43 H 6.510791 8.766363 8.659658 13.628459 9.868003 44 H 3.388302 5.143708 5.011406 9.887127 6.131578 45 H 2.546027 3.913086 3.528339 8.131799 4.476686 46 H 2.764295 4.797987 4.187319 8.566616 5.081696 47 H 2.690423 4.481696 4.391621 9.421616 5.574944 48 H 3.434131 5.704590 5.400961 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080599 9.038034 7.930063 6.717724 27 C 8.707724 9.617748 9.376163 8.155204 7.068188 28 C 10.090593 11.001336 10.736285 9.493945 8.430755 29 C 10.847249 11.857694 11.719387 10.531996 9.387518 30 C 10.325623 11.435614 11.459812 10.366930 9.134057 31 C 8.970771 10.104162 10.188846 9.147710 7.883553 32 H 7.856348 8.302388 8.032850 7.270384 6.765237 33 H 9.090408 10.050057 10.099607 9.188390 8.134000 34 H 5.120946 6.012343 5.856927 4.738835 3.549830 35 H 6.800446 8.070158 8.399507 7.541862 6.166782 36 H 2.929410 4.249296 5.271603 5.283640 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262534 9.057900 8.684973 7.412168 6.426452 42 H 11.924949 12.924539 12.757690 11.549908 10.427114 43 H 11.052800 12.215037 12.322642 11.275970 10.010501 44 H 7.097349 8.255515 8.567669 7.788492 6.551790 45 H 5.418691 6.521393 6.821671 6.100860 4.908240 46 H 6.437715 7.422973 7.300837 6.143233 4.914348 47 H 6.771942 7.925520 8.078730 7.113231 5.803309 48 H 7.827887 8.929390 8.929061 7.816116 6.534956 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649031 5.638966 6.474514 7.246093 7.254675 33 H 3.121886 3.604820 4.014640 4.035517 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295114 8.312034 9.598533 10.022271 9.203343 37 H 8.338219 9.149170 10.518453 11.160989 10.515024 38 H 10.059376 10.641801 12.027391 12.854195 12.386077 39 H 8.155159 8.195957 9.481303 10.612255 10.588799 40 H 5.896992 6.131480 7.471938 8.478045 8.316515 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965855 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425713 46 H 3.320584 3.653290 4.737908 5.443984 5.226282 47 H 4.006246 4.726045 5.640879 5.962963 5.409418 48 H 2.663620 3.188240 3.928232 4.239074 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506819 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951914 4.910491 0.000000 35 H 2.824021 7.117038 4.795809 3.492952 0.000000 36 H 7.843570 8.688678 8.556272 5.241774 5.201964 37 H 9.137484 8.315082 9.275429 5.649701 6.813025 38 H 11.038942 9.057756 10.896018 7.036245 8.940051 39 H 9.446148 7.324207 9.455378 5.024248 8.080820 40 H 7.124813 6.403527 7.536320 2.762075 5.623166 41 H 3.368415 5.283112 4.149028 3.165931 4.518271 42 H 3.389596 8.032558 4.802506 6.928984 6.056089 43 H 2.135099 8.047864 4.126001 6.554353 4.566537 44 H 2.794039 5.150831 2.702173 3.633597 2.572183 45 H 4.099029 4.582080 3.798092 2.546473 3.019068 46 H 4.247929 7.379906 6.214281 2.662285 3.061599 47 H 4.429265 8.570763 6.827302 3.900318 2.516914 48 H 3.068386 7.874460 5.718098 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309158 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815026 10.103619 7.350903 5.444926 42 H 11.085365 12.244299 13.926227 11.589042 9.497612 43 H 9.711227 11.158571 13.134054 11.550445 9.235040 44 H 6.035340 7.109095 9.065088 8.302747 6.104964 45 H 4.819073 5.519173 7.341711 6.673101 4.592425 46 H 5.809592 6.874464 8.449167 6.369752 4.033469 47 H 5.372390 6.959684 8.856042 7.531692 5.145084 48 H 6.701135 8.108010 9.919667 8.081813 5.695772 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965282 4.514081 0.000000 45 H 4.563387 7.190072 6.074723 1.773867 0.000000 46 H 3.492367 6.400427 6.061849 4.762901 4.395576 47 H 4.894385 6.878346 5.989843 4.918714 4.817702 48 H 3.550521 5.137169 4.551638 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213389766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000016 0.000009 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2616. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000108 -0.000001068 -0.000000773 2 9 -0.000000050 -0.000000206 -0.000000145 3 9 0.000000939 0.000001382 0.000000570 4 8 0.000000230 0.000000328 0.000000173 5 7 -0.000000667 0.000000128 0.000000669 6 7 -0.000000738 0.000000438 0.000000713 7 7 -0.000000761 0.000000711 0.000001248 8 7 0.000000091 -0.000000350 -0.000000394 9 7 -0.000000283 -0.000000076 0.000000048 10 6 -0.000000920 0.000000755 0.000000987 11 6 -0.000000686 0.000000528 0.000000800 12 6 -0.000000414 -0.000000044 0.000000203 13 6 0.000000127 0.000000048 0.000000022 14 6 0.000000273 -0.000000269 -0.000000379 15 6 0.000000800 -0.000000130 -0.000000574 16 6 0.000000125 -0.000000544 -0.000000468 17 6 -0.000000276 -0.000001061 -0.000000713 18 6 -0.000000138 -0.000000649 -0.000000508 19 6 -0.000000173 -0.000000230 0.000000023 20 6 -0.000000148 -0.000000552 -0.000000328 21 6 -0.000000436 -0.000000822 -0.000000384 22 6 -0.000000471 -0.000000705 -0.000000322 23 6 -0.000000197 -0.000000315 -0.000000127 24 6 0.000000096 -0.000000034 -0.000000072 25 6 0.000000131 -0.000000157 -0.000000228 26 6 0.000000280 0.000000362 0.000000111 27 6 0.000000543 0.000000753 0.000000296 28 6 0.000000725 0.000000972 0.000000392 29 6 0.000000618 0.000000831 0.000000297 30 6 0.000000374 0.000000414 0.000000115 31 6 0.000000226 0.000000180 0.000000019 32 1 -0.000001059 0.000000850 0.000001268 33 1 -0.000000687 0.000000469 0.000000676 34 1 0.000000170 0.000000203 0.000000016 35 1 0.000000160 -0.000000468 -0.000000479 36 1 -0.000000350 -0.000001348 -0.000000884 37 1 -0.000000609 -0.000001133 -0.000000566 38 1 -0.000000665 -0.000000926 -0.000000356 39 1 0.000000274 0.000000272 0.000000059 40 1 0.000000313 0.000000069 -0.000000146 41 1 0.000000604 0.000000896 0.000000372 42 1 0.000000762 0.000001012 0.000000370 43 1 0.000000302 0.000000272 0.000000038 44 1 -0.000000555 -0.000000224 0.000000107 45 1 -0.000000570 -0.000000262 0.000000126 46 1 0.000000927 0.000000068 -0.000000478 47 1 0.000000925 -0.000000396 -0.000000859 48 1 0.000000946 0.000000024 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000020 Search for a local minimum. Step number 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 19 115 DE= -2.36D-11 DEPred=-5.26D-11 R= 4.50D-01 Trust test= 4.50D-01 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00232 0.00261 0.00306 0.00360 0.00774 Eigenvalues --- 0.00930 0.01009 0.01377 0.01556 0.01658 Eigenvalues --- 0.01807 0.01891 0.02043 0.02077 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02209 0.02214 0.02221 0.02236 0.02245 Eigenvalues --- 0.02256 0.02266 0.02272 0.02323 0.02413 Eigenvalues --- 0.02454 0.02499 0.02785 0.03164 0.04474 Eigenvalues --- 0.04739 0.04918 0.05205 0.05463 0.05575 Eigenvalues --- 0.05625 0.06121 0.06570 0.06941 0.07354 Eigenvalues --- 0.08047 0.08329 0.08922 0.09643 0.12723 Eigenvalues --- 0.15008 0.15640 0.15833 0.15936 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16011 0.16017 Eigenvalues --- 0.16063 0.16135 0.16185 0.16916 0.18895 Eigenvalues --- 0.19372 0.19841 0.21442 0.21814 0.22033 Eigenvalues --- 0.22323 0.23016 0.23075 0.23708 0.23783 Eigenvalues --- 0.23966 0.24602 0.24737 0.24935 0.24993 Eigenvalues --- 0.25118 0.25153 0.25417 0.25888 0.26777 Eigenvalues --- 0.28267 0.29394 0.30401 0.30630 0.32316 Eigenvalues --- 0.33338 0.33673 0.34309 0.34470 0.34537 Eigenvalues --- 0.34630 0.34753 0.34816 0.35263 0.35354 Eigenvalues --- 0.35424 0.35476 0.35487 0.35508 0.35563 Eigenvalues --- 0.35779 0.36003 0.36134 0.36355 0.37096 Eigenvalues --- 0.39167 0.39847 0.41326 0.42382 0.42649 Eigenvalues --- 0.43332 0.44501 0.45540 0.45640 0.46820 Eigenvalues --- 0.46994 0.47129 0.47595 0.47929 0.48082 Eigenvalues --- 0.48238 0.48704 0.49838 0.51180 0.51559 Eigenvalues --- 0.53180 0.53999 0.54937 0.56506 0.59605 Eigenvalues --- 0.64031 0.66316 1.26748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.31989906D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88505 0.11495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 -0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 -0.00000 0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 -0.00000 0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 -0.00000 0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 -0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 -0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 -0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 0.00000 2.93395 R19 2.06292 0.00000 -0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 -0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 -0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R28 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 -0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 0.00000 2.64850 R38 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 -0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R44 2.63770 0.00000 -0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 -0.00000 0.00000 2.61914 R48 2.62809 0.00000 -0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 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0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 0.00000 1.89465 A38 1.89058 0.00000 -0.00000 0.00000 -0.00000 1.89058 A39 1.98202 0.00000 -0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 -0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 -0.00000 0.00000 0.00000 1.92763 A43 2.10807 0.00000 -0.00000 0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 -0.00000 0.00000 2.24718 A45 1.98997 0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 -0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 0.00000 2.09263 A50 2.07452 0.00000 -0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 0.00000 2.09757 A53 2.07662 0.00000 -0.00000 0.00000 -0.00000 2.07662 A54 2.09111 0.00000 -0.00000 0.00000 0.00000 2.09111 A55 2.10110 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0.00000 2.07604 A74 2.13548 -0.00000 -0.00000 0.00000 -0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 0.00000 2.06365 A76 2.09834 -0.00000 -0.00000 0.00000 -0.00000 2.09834 A77 2.12120 0.00000 -0.00000 0.00000 -0.00000 2.12120 A78 2.08210 -0.00000 -0.00000 0.00000 -0.00000 2.08210 A79 2.12081 0.00000 -0.00000 0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 -0.00000 0.00000 2.08027 A81 2.08370 0.00000 -0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D2 3.11787 -0.00000 -0.00000 0.00000 -0.00000 3.11787 D3 0.00706 0.00000 0.00000 -0.00000 0.00000 0.00706 D4 -3.11054 0.00000 -0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 0.00000 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13880 -0.00000 -0.00000 0.00000 -0.00000 -3.13880 D12 -3.10432 0.00000 -0.00000 0.00000 0.00000 -3.10432 D13 0.04525 -0.00000 -0.00000 0.00000 0.00000 0.04525 D14 -1.58356 -0.00000 -0.00000 0.00000 -0.00000 -1.58357 D15 2.55361 -0.00000 -0.00000 0.00000 -0.00000 2.55361 D16 0.51160 -0.00000 -0.00000 0.00000 -0.00000 0.51160 D17 1.51154 -0.00000 -0.00000 -0.00000 -0.00000 1.51154 D18 -0.63447 -0.00000 -0.00000 -0.00000 -0.00000 -0.63448 D19 -2.67648 -0.00000 -0.00000 -0.00000 -0.00000 -2.67648 D20 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D21 3.13304 0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D23 -3.13586 0.00000 -0.00000 0.00000 0.00000 -3.13586 D24 0.00415 -0.00000 -0.00000 0.00000 -0.00000 0.00415 D25 3.13741 0.00000 0.00000 -0.00000 0.00000 3.13741 D26 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D27 -3.12467 0.00000 0.00000 -0.00000 0.00000 -3.12467 D28 0.01294 0.00000 0.00000 -0.00000 -0.00000 0.01294 D29 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D30 0.90108 -0.00000 -0.00000 -0.00000 -0.00000 0.90107 D31 3.01984 -0.00000 -0.00000 -0.00000 -0.00000 3.01984 D32 -1.15020 -0.00000 -0.00000 -0.00000 -0.00000 -1.15020 D33 3.03378 -0.00000 -0.00000 -0.00000 -0.00000 3.03378 D34 -1.13064 -0.00000 -0.00000 -0.00000 -0.00000 -1.13064 D35 0.98251 -0.00000 -0.00000 -0.00000 -0.00000 0.98251 D36 -1.16052 -0.00000 -0.00000 -0.00000 -0.00000 -1.16052 D37 0.95824 -0.00000 -0.00000 -0.00000 -0.00000 0.95824 D38 3.07139 -0.00000 -0.00000 -0.00000 -0.00000 3.07138 D39 -1.04338 0.00000 -0.00000 0.00000 -0.00000 -1.04338 D40 1.08498 -0.00000 -0.00000 0.00000 -0.00000 1.08498 D41 -3.13420 0.00000 -0.00000 -0.00000 -0.00000 -3.13420 D42 3.12512 -0.00000 -0.00000 -0.00000 -0.00000 3.12512 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0.00000 -0.00000 0.00000 -0.01140 D80 3.11026 0.00000 0.00000 -0.00000 0.00000 3.11026 D81 -3.13085 -0.00000 -0.00000 0.00000 -0.00000 -3.13085 D82 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D83 0.00834 -0.00000 -0.00000 0.00000 -0.00000 0.00834 D84 -3.14063 0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D85 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13821 0.00000 0.00000 -0.00000 0.00000 3.13821 D87 -3.11563 0.00000 -0.00000 0.00000 -0.00000 -3.11563 D88 0.01631 -0.00000 -0.00000 0.00000 -0.00000 0.01631 D89 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 -0.00000 -0.00000 0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 -0.00000 0.00000 -0.00000 0.00856 D92 -3.12994 -0.00000 -0.00000 0.00000 -0.00000 -3.12994 D93 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 -0.00000 0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 -0.00000 0.00000 3.13943 D97 -0.00021 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00004 D116 3.14074 0.00000 -0.00000 0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 -0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D123 -0.00404 0.00000 -0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.395896D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961780 7.972957 6.685673 2 9 0 -2.018489 10.802734 2.800189 3 9 0 2.366568 9.395205 -0.054850 4 8 0 1.083372 8.432578 4.455565 5 7 0 1.115340 11.190444 5.099053 6 7 0 2.097017 10.918145 5.982108 7 7 0 2.730075 12.575619 4.579132 8 7 0 -0.484684 7.382129 6.489049 9 7 0 3.758522 4.215885 11.982159 10 6 0 3.039222 11.773519 5.629301 11 6 0 1.511171 12.175271 4.271196 12 6 0 -0.112703 10.433349 5.106642 13 6 0 -0.057035 9.194296 4.172750 14 6 0 -1.349044 8.335060 4.371640 15 6 0 -1.352186 7.108874 3.451826 16 6 0 -1.469128 7.889814 5.802132 17 6 0 -2.181900 7.279894 8.045552 18 6 0 -0.861543 7.036548 7.767930 19 6 0 2.977809 4.698305 11.269391 20 6 0 0.125555 6.445502 8.681324 21 6 0 -0.111914 6.374153 10.061043 22 6 0 0.817370 5.800552 10.912225 23 6 0 2.015287 5.290125 10.393831 24 6 0 2.267880 5.364762 9.018333 25 6 0 1.329341 5.937681 8.175094 26 6 0 0.056483 9.651384 2.723854 27 6 0 1.173925 9.306742 1.963450 28 6 0 1.281475 9.742295 0.651783 29 6 0 0.308406 10.522349 0.047120 30 6 0 -0.810996 10.873873 0.793770 31 6 0 -0.916157 10.437341 2.103753 32 1 0 3.982974 11.823839 6.155280 33 1 0 0.886171 12.564609 3.479429 34 1 0 0.931534 8.013625 5.323169 35 1 0 -2.212463 8.963238 4.133952 36 1 0 -2.731953 7.071844 8.951959 37 1 0 -1.024047 6.787045 10.479752 38 1 0 0.627616 5.751958 11.979088 39 1 0 3.196232 4.971230 8.618318 40 1 0 1.519973 5.990407 7.109047 41 1 0 1.954606 8.701573 2.407149 42 1 0 0.428272 10.844587 -0.981052 43 1 0 -1.604695 11.481730 0.373489 44 1 0 -0.937373 11.088963 4.820661 45 1 0 -0.265812 10.108335 6.137467 46 1 0 -0.463422 6.500625 3.634176 47 1 0 -2.239531 6.496793 3.633182 48 1 0 -1.354698 7.415223 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898410 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641970 4.240219 4.787179 0.000000 5 N 5.430699 3.905891 5.599211 2.832124 0.000000 6 N 5.895809 5.203396 6.231923 3.088019 1.348193 7 N 7.617035 5.371836 5.632136 4.460010 2.190068 8 N 2.554162 5.259353 7.416517 2.774401 4.358374 9 N 9.345096 12.691297 13.177726 9.032527 10.149287 10 C 7.181379 5.875946 6.198258 4.045355 2.079053 11 C 6.595182 4.062785 5.212978 3.771573 1.346074 12 C 4.082169 3.014663 5.819409 2.420244 1.442685 13 C 4.030383 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875669 2.435815 3.841293 15 C 3.714189 3.809619 5.599394 2.948157 5.045915 16 C 1.736539 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320676 9.527833 4.987854 5.903054 18 C 2.541483 6.340437 8.785206 4.086974 5.318442 19 C 8.186118 11.573869 12.274889 7.997619 9.148208 20 C 3.980877 7.626936 9.489132 4.766857 6.027173 21 C 4.697982 8.715926 10.844395 6.089926 7.023115 22 C 6.071661 9.943292 11.644668 6.977591 7.933013 23 C 6.761599 10.213893 11.231652 6.782807 7.978618 24 C 6.292323 9.306440 9.928588 5.624358 7.115312 25 C 4.977394 7.985382 8.986784 4.485522 6.090923 26 C 5.255762 2.374225 3.622611 2.353468 3.021830 27 C 6.417354 3.623484 2.346008 2.642537 3.658384 28 C 7.585750 4.077983 1.340607 4.027823 4.680058 29 C 7.827125 3.615584 2.348804 4.939848 5.159411 30 C 6.910549 2.342822 3.606040 4.791376 4.727203 31 C 5.590326 1.354131 4.064713 3.680789 3.696751 32 H 7.958656 6.951032 6.861249 4.774660 3.120917 33 H 6.794850 3.464480 4.972708 4.250343 2.136359 34 H 4.125041 4.779874 5.735082 0.975353 3.190014 35 H 2.837853 2.280416 6.220946 3.353738 4.118997 36 H 2.449669 7.229997 10.607333 6.051930 6.827109 37 H 4.422243 8.722979 11.369987 6.590889 7.274532 38 H 6.770292 10.805758 12.693024 7.999802 8.783500 39 H 7.118047 9.749379 9.771578 5.811507 7.442711 40 H 4.918929 7.365152 7.976891 3.632600 5.589650 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861003 4.504017 2.591438 5.983623 6.128569 43 H 7.348253 2.553651 4.506439 5.760762 5.460256 44 H 4.157642 2.309339 6.128250 3.357542 2.073989 45 H 3.482615 3.832948 6.766296 2.730797 2.038834 46 H 4.209655 4.649937 5.476892 2.607622 5.160693 47 H 3.466757 4.391340 6.574079 3.932590 5.952672 48 H 4.608265 3.474724 4.879403 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407446 6.399594 0.000000 9 N 9.147759 11.213726 7.629165 0.000000 10 C 1.320563 1.357126 5.695734 9.899193 0.000000 11 C 2.202454 1.319406 5.645930 11.307580 2.083457 12 C 2.425764 3.598468 3.370366 10.045694 3.464658 13 C 3.299299 4.400736 2.971881 10.016482 4.284943 14 C 4.597964 5.887665 2.477623 10.048623 5.715031 15 C 5.727991 6.915272 3.170482 10.356414 6.766445 16 C 4.681941 6.409821 1.303353 8.889253 5.953004 17 C 5.983628 8.011758 2.305145 7.757166 7.300072 18 C 5.197022 7.331403 1.377311 6.860092 6.498353 19 C 8.210819 10.337940 6.484091 1.162016 9.048372 20 C 5.583634 7.822394 2.460840 5.391210 6.796474 21 C 6.493454 8.751367 3.730162 4.830019 7.663103 22 C 7.220340 9.469321 4.874548 3.508034 8.277817 23 C 7.151544 9.348800 5.086616 2.591456 8.110708 24 C 6.331502 8.480365 4.247782 3.510868 7.290588 25 C 5.495775 7.678231 2.867031 4.833140 6.592554 26 C 4.047800 4.375077 4.429343 11.356318 4.673522 27 C 4.427001 4.466425 5.190007 11.531327 4.796122 28 C 5.519067 5.054724 6.539372 12.847349 5.656079 29 C 6.211269 5.533491 7.210300 13.932693 6.339047 30 C 5.947886 5.455647 6.688419 13.798164 6.246270 31 C 4.934778 4.898443 5.362025 12.575454 5.464420 32 H 2.099310 2.149225 6.308737 9.585607 1.081598 33 H 3.231160 2.146964 6.147776 12.257569 3.143788 34 H 3.198248 4.959852 1.940035 8.170486 4.321211 35 H 5.080252 6.138091 3.321386 10.944604 6.141167 36 H 6.850766 8.902073 3.348495 7.711347 8.151825 37 H 6.858267 9.078454 4.070718 5.633920 8.056174 38 H 8.050614 10.283094 5.833969 3.487420 9.077160 39 H 6.597247 8.623170 4.888289 3.493157 7.431689 40 H 5.087787 7.157502 2.517923 5.648651 6.159720 41 H 4.208778 4.508558 4.934874 10.726431 4.582086 42 H 7.160707 6.261822 8.283992 14.935699 7.167757 43 H 6.743657 6.137936 7.447230 14.707747 7.019591 44 H 3.253562 3.964677 4.090118 10.980787 4.115315 45 H 2.502577 4.182253 2.757483 9.223701 3.735548 46 H 5.619886 6.927981 2.987943 9.629832 6.637202 47 H 6.623554 7.908473 3.466884 10.530176 7.726161 48 H 6.082408 6.931892 4.177895 11.320044 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520033 1.502987 2.479412 17 C 7.200643 4.781532 4.814414 3.912116 4.671188 18 C 6.653074 4.379666 4.269476 3.668593 4.344505 19 C 10.345568 8.967801 8.932330 8.917769 9.256027 20 C 7.362025 5.360788 5.283602 4.931354 5.474618 21 C 8.355220 6.404932 6.529028 6.143691 6.764602 22 C 9.231559 7.485495 7.596223 7.341412 7.878848 23 C 9.227461 7.676944 7.631442 7.540367 7.927115 24 C 8.336124 6.830745 6.599260 6.595192 6.865334 25 C 7.360776 5.630801 5.342877 5.233301 5.556217 26 C 3.298544 2.513518 1.523521 2.534446 2.996440 27 C 3.697011 3.578312 2.531584 3.620624 3.664304 28 C 4.367183 4.718798 3.806458 4.768362 4.659541 29 C 4.692719 5.077796 4.349494 5.121801 5.099157 30 C 4.379336 4.391188 3.847979 4.419979 4.640405 31 C 3.689191 3.108520 2.562031 3.122545 3.617473 32 H 3.127792 4.450581 5.212158 6.616899 7.616002 33 H 1.081251 2.861440 3.567820 4.866344 5.897122 34 H 4.331504 2.644310 1.922164 2.491939 3.088022 35 H 4.919496 2.741595 2.168124 1.093890 2.155003 36 H 8.121491 5.739917 5.873740 4.948482 5.670678 37 H 8.602702 6.557163 6.819695 6.309596 7.042940 38 H 10.072299 8.348293 8.559050 8.273624 8.858614 39 H 8.581090 7.288049 6.941261 7.071715 7.207654 40 H 6.804853 5.139551 4.623169 4.606739 4.782837 41 H 3.967101 3.815767 2.721548 3.861044 3.816139 42 H 5.525351 6.125503 5.433292 6.173159 6.064321 43 H 5.038029 5.072266 4.697019 5.094321 5.353671 44 H 2.734473 1.091648 2.187360 2.820474 4.229290 45 H 3.303462 1.091639 2.176962 2.726909 4.170089 46 H 6.042055 4.213963 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241378 5.755245 10.300162 6.765642 27 C 4.871232 7.236135 6.556593 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756628 29 C 6.573433 8.982764 8.551637 12.922250 9.550057 30 C 5.866978 8.208800 7.960309 12.737005 9.094015 31 C 4.524784 6.846645 6.606911 11.493843 7.764302 32 H 6.732509 7.888360 6.999153 8.828234 7.084285 33 H 5.726787 7.628286 7.211463 11.266641 8.067324 34 H 2.451104 4.200381 3.185383 7.108878 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826420 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774983 4.030345 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280206 9.778161 6.913795 42 H 7.638219 10.049857 9.628576 13.940957 10.620975 43 H 6.510791 8.766364 8.659658 13.628458 9.868003 44 H 3.388304 5.143712 5.011408 9.887127 6.131579 45 H 2.546027 3.913088 3.528340 8.131798 4.476687 46 H 2.764295 4.797986 4.187320 8.566618 5.081697 47 H 2.690423 4.481694 4.391621 9.421618 5.574945 48 H 3.434131 5.704590 5.400961 10.235590 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037595 9.080600 9.038033 7.930061 6.717722 27 C 8.707725 9.617749 9.376163 8.155202 7.068186 28 C 10.090594 11.001337 10.736284 9.493943 8.430753 29 C 10.847250 11.857694 11.719387 10.531994 9.387516 30 C 10.325625 11.435615 11.459811 10.366928 9.134056 31 C 8.970772 10.104163 10.188846 9.147708 7.883552 32 H 7.856346 8.302383 8.032841 7.270371 6.765226 33 H 9.090410 10.050058 10.099603 9.188383 8.133994 34 H 5.120947 6.012344 5.856926 4.738833 3.549827 35 H 6.800446 8.070158 8.399506 7.541862 6.166782 36 H 2.929410 4.249296 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262535 9.057900 8.684973 7.412166 6.426449 42 H 11.924950 12.924540 12.757689 11.549906 10.427112 43 H 11.052802 12.215038 12.322641 11.275968 10.010499 44 H 7.097352 8.255518 8.567669 7.788490 6.551788 45 H 5.418694 6.521395 6.821671 6.100858 4.908238 46 H 6.437715 7.422974 7.300839 6.143235 4.914351 47 H 6.771941 7.925520 8.078731 7.113234 5.803312 48 H 7.827887 8.929391 8.929063 7.816118 6.534958 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649033 5.638969 6.474519 7.246098 7.254679 33 H 3.121883 3.604816 4.014636 4.035515 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048544 4.095296 36 H 7.295115 8.312034 9.598533 10.022271 9.203344 37 H 8.338222 9.149173 10.518456 11.160991 10.515027 38 H 10.059378 10.641802 12.027392 12.854197 12.386078 39 H 8.155156 8.195954 9.481299 10.612252 10.588796 40 H 5.896988 6.131476 7.471934 8.478042 8.316512 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974613 4.910840 4.965854 4.034611 45 H 3.459109 4.487518 5.711463 6.131350 5.425713 46 H 3.320583 3.653289 4.737907 5.443983 5.226280 47 H 4.006246 4.726045 5.640879 5.962963 5.409417 48 H 2.663620 3.188240 3.928232 4.239073 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506822 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951911 4.910488 0.000000 35 H 2.824021 7.117038 4.795811 3.492952 0.000000 36 H 7.843571 8.688677 8.556277 5.241775 5.201964 37 H 9.137486 8.315083 9.275435 5.649703 6.813026 38 H 11.038944 9.057754 10.896020 7.036246 8.940052 39 H 9.446145 7.324191 9.455367 5.024245 8.080819 40 H 7.124810 6.403513 7.536310 2.762070 5.623165 41 H 3.368415 5.283115 4.149022 3.165931 4.518271 42 H 3.389596 8.032563 4.802503 6.928984 6.056090 43 H 2.135099 8.047868 4.126003 6.554353 4.566538 44 H 2.794038 5.150831 2.702174 3.633597 2.572183 45 H 4.099029 4.582079 3.798093 2.546473 3.019067 46 H 4.247928 7.379906 6.214278 2.662286 3.061599 47 H 4.429265 8.570762 6.827301 3.900319 2.516914 48 H 3.068385 7.874461 5.718096 3.756732 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309157 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815028 10.103621 7.350899 5.444922 42 H 11.085365 12.244301 13.926228 11.589039 9.497609 43 H 9.711228 11.158574 13.134056 11.550442 9.235037 44 H 6.035345 7.109101 9.065092 8.302743 6.104959 45 H 4.819076 5.519178 7.341714 6.673097 4.592420 46 H 5.809591 6.874464 8.449167 6.369756 4.033473 47 H 5.372388 6.959682 8.856041 7.531696 5.145088 48 H 6.701134 8.108010 9.919668 8.081816 5.695775 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965281 4.514080 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492367 6.400426 6.061847 4.762901 4.395576 47 H 4.894384 6.878346 5.989843 4.918714 4.817701 48 H 3.550521 5.137169 4.551637 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213621269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2813 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2971 2762. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 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 -0.000000119 -0.000001040 -0.000000777 2 9 -0.000000064 -0.000000209 -0.000000144 3 9 0.000000946 0.000001390 0.000000570 4 8 0.000000207 0.000000336 0.000000197 5 7 -0.000000557 0.000000035 0.000000842 6 7 -0.000000719 0.000000468 0.000000537 7 7 -0.000000661 0.000000830 0.000001275 8 7 0.000000027 -0.000000354 -0.000000479 9 7 -0.000000289 -0.000000095 0.000000046 10 6 -0.000001013 0.000000633 0.000001052 11 6 -0.000000838 0.000000515 0.000000772 12 6 -0.000000395 -0.000000016 0.000000205 13 6 0.000000136 0.000000060 0.000000030 14 6 0.000000258 -0.000000287 -0.000000372 15 6 0.000000814 -0.000000141 -0.000000573 16 6 0.000000201 -0.000000579 -0.000000409 17 6 -0.000000312 -0.000001026 -0.000000695 18 6 -0.000000131 -0.000000624 -0.000000589 19 6 -0.000000458 -0.000000038 -0.000000239 20 6 -0.000000134 -0.000000558 -0.000000300 21 6 -0.000000371 -0.000000829 -0.000000250 22 6 -0.000000197 -0.000000789 -0.000000405 23 6 -0.000000155 -0.000000349 -0.000000049 24 6 0.000000045 -0.000000096 0.000000193 25 6 0.000000244 -0.000000251 -0.000000232 26 6 0.000000292 0.000000343 0.000000122 27 6 0.000000542 0.000000754 0.000000310 28 6 0.000000732 0.000000967 0.000000399 29 6 0.000000628 0.000000834 0.000000283 30 6 0.000000359 0.000000419 0.000000109 31 6 0.000000237 0.000000170 0.000000021 32 1 -0.000001032 0.000000861 0.000001262 33 1 -0.000000714 0.000000505 0.000000649 34 1 0.000000182 0.000000205 -0.000000007 35 1 0.000000159 -0.000000473 -0.000000482 36 1 -0.000000358 -0.000001348 -0.000000852 37 1 -0.000000622 -0.000001089 -0.000000575 38 1 -0.000000669 -0.000000883 -0.000000430 39 1 0.000000193 0.000000277 0.000000049 40 1 0.000000284 0.000000057 -0.000000158 41 1 0.000000598 0.000000906 0.000000368 42 1 0.000000764 0.000001015 0.000000367 43 1 0.000000296 0.000000271 0.000000036 44 1 -0.000000560 -0.000000230 0.000000111 45 1 -0.000000562 -0.000000247 0.000000088 46 1 0.000000914 0.000000077 -0.000000482 47 1 0.000000926 -0.000000397 -0.000000862 48 1 0.000000947 0.000000021 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000064 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 19 116 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00238 0.00278 0.00339 0.00398 0.00777 Eigenvalues --- 0.00943 0.00993 0.01399 0.01536 0.01666 Eigenvalues --- 0.01808 0.01890 0.02042 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02245 Eigenvalues --- 0.02256 0.02265 0.02272 0.02324 0.02402 Eigenvalues --- 0.02474 0.02510 0.02781 0.03161 0.04499 Eigenvalues --- 0.04735 0.05078 0.05188 0.05466 0.05570 Eigenvalues --- 0.05622 0.06090 0.06562 0.06921 0.07165 Eigenvalues --- 0.07997 0.08324 0.08886 0.09634 0.12695 Eigenvalues --- 0.14908 0.15537 0.15825 0.15937 0.15981 Eigenvalues --- 0.15992 0.16003 0.16007 0.16011 0.16018 Eigenvalues --- 0.16070 0.16134 0.16189 0.16926 0.18813 Eigenvalues --- 0.19366 0.19740 0.21425 0.21922 0.22086 Eigenvalues --- 0.22441 0.22955 0.23021 0.23661 0.23773 Eigenvalues --- 0.23958 0.24592 0.24674 0.24920 0.24990 Eigenvalues --- 0.25092 0.25216 0.25383 0.25905 0.26767 Eigenvalues --- 0.28222 0.29375 0.30353 0.30673 0.32154 Eigenvalues --- 0.33041 0.33539 0.34327 0.34447 0.34540 Eigenvalues --- 0.34623 0.34752 0.34806 0.35118 0.35350 Eigenvalues --- 0.35424 0.35471 0.35491 0.35507 0.35567 Eigenvalues --- 0.35758 0.35996 0.36072 0.36342 0.37080 Eigenvalues --- 0.39149 0.39826 0.41152 0.42141 0.42601 Eigenvalues --- 0.43518 0.44528 0.45556 0.45980 0.46918 Eigenvalues --- 0.47004 0.47108 0.47455 0.47891 0.48001 Eigenvalues --- 0.48236 0.48500 0.49901 0.50910 0.51384 Eigenvalues --- 0.53277 0.53992 0.54948 0.56416 0.59596 Eigenvalues --- 0.63930 0.66557 1.26764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.77499039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37512433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77603 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 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-0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.734920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961769 7.972970 6.685674 2 9 0 -2.018491 10.802721 2.800187 3 9 0 2.366581 9.395224 -0.054844 4 8 0 1.083380 8.432581 4.455567 5 7 0 1.115328 11.190453 5.099051 6 7 0 2.097018 10.918155 5.982092 7 7 0 2.730036 12.575664 4.579139 8 7 0 -0.484679 7.382118 6.489045 9 7 0 3.758503 4.215851 11.982160 10 6 0 3.039205 11.773550 5.629290 11 6 0 1.511134 12.175303 4.271208 12 6 0 -0.112707 10.433346 5.106644 13 6 0 -0.057030 9.194294 4.172751 14 6 0 -1.349034 8.335051 4.371637 15 6 0 -1.352165 7.108862 3.451824 16 6 0 -1.469122 7.889808 5.802129 17 6 0 -2.181891 7.279907 8.045555 18 6 0 -0.861538 7.036549 7.767930 19 6 0 2.977794 4.698278 11.269391 20 6 0 0.125557 6.445498 8.681324 21 6 0 -0.111886 6.374209 10.061050 22 6 0 0.817393 5.800600 10.912233 23 6 0 2.015278 5.290105 10.393830 24 6 0 2.267846 5.364684 9.018325 25 6 0 1.329312 5.937611 8.175086 26 6 0 0.056489 9.651384 2.723855 27 6 0 1.173935 9.306750 1.963452 28 6 0 1.281485 9.742306 0.651786 29 6 0 0.308411 10.522353 0.047122 30 6 0 -0.810995 10.873869 0.793771 31 6 0 -0.916155 10.437335 2.103753 32 1 0 3.982961 11.823876 6.155260 33 1 0 0.886120 12.564644 3.479454 34 1 0 0.931543 8.013625 5.323168 35 1 0 -2.212456 8.963222 4.133943 36 1 0 -2.731942 7.071864 8.951965 37 1 0 -1.023992 6.787156 10.479763 38 1 0 0.627661 5.752053 11.979102 39 1 0 3.196173 4.971100 8.618304 40 1 0 1.519923 5.990293 7.109032 41 1 0 1.954618 8.701587 2.407153 42 1 0 0.428277 10.844593 -0.981049 43 1 0 -1.604697 11.481721 0.373489 44 1 0 -0.937384 11.088952 4.820665 45 1 0 -0.265811 10.108329 6.137468 46 1 0 -0.463399 6.500617 3.634182 47 1 0 -2.239508 6.496778 3.633175 48 1 0 -1.354669 7.415209 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898395 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641966 4.240218 4.787180 0.000000 5 N 5.430680 3.905885 5.599207 2.832128 0.000000 6 N 5.895801 5.203389 6.231900 3.088012 1.348192 7 N 7.617015 5.371825 5.632149 4.460032 2.190068 8 N 2.554162 5.259352 7.416520 2.774404 4.358386 9 N 9.345092 12.691302 13.177739 9.032535 10.149317 10 C 7.181368 5.875936 6.198245 4.045362 2.079052 11 C 6.595158 4.062775 5.212999 3.771595 1.346074 12 C 4.082149 3.014663 5.819409 2.420245 1.442685 13 C 4.030375 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714202 3.809622 5.599397 2.948153 5.045915 16 C 1.736538 4.218830 7.161216 2.936511 4.250642 17 C 1.714008 6.320665 9.527835 4.987852 5.903042 18 C 2.541482 6.340431 8.785208 4.086974 5.318442 19 C 8.186115 11.573872 12.274901 7.997626 9.148235 20 C 3.980876 7.626934 9.489137 4.766860 6.027183 21 C 4.697982 8.715905 10.844383 6.089910 7.023083 22 C 6.071660 9.943277 11.644659 6.977580 7.932992 23 C 6.761596 10.213895 11.231661 6.782814 7.978640 24 C 6.292320 9.306459 9.928615 5.624386 7.115377 25 C 4.977390 7.985401 8.986811 4.485553 6.090988 26 C 5.255756 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642538 3.658381 28 C 7.585747 4.077983 1.340607 4.027824 4.680054 29 C 7.827120 3.615584 2.348804 4.939849 5.159405 30 C 6.910540 2.342822 3.606040 4.791377 4.727196 31 C 5.590316 1.354131 4.064713 3.680789 3.696745 32 H 7.958649 6.951022 6.861227 4.774663 3.120917 33 H 6.794819 3.464468 4.972751 4.250371 2.136360 34 H 4.125040 4.779874 5.735082 0.975352 3.190022 35 H 2.837852 2.280413 6.220944 3.353738 4.118998 36 H 2.449671 7.229985 10.607335 6.051928 6.827094 37 H 4.422244 8.722940 11.369958 6.590856 7.274460 38 H 6.770292 10.805732 12.693006 7.999781 8.783457 39 H 7.118043 9.749411 9.771622 5.811552 7.442810 40 H 4.918923 7.365187 7.976936 3.632660 5.589757 41 H 6.558010 4.511634 2.590806 2.242191 3.761008 42 H 8.860998 4.504018 2.591438 5.983624 6.128563 43 H 7.348242 2.553650 4.506439 5.760762 5.460249 44 H 4.157612 2.309340 6.128253 3.357542 2.073989 45 H 3.482596 3.832951 6.766294 2.730795 2.038835 46 H 4.209665 4.649942 5.476902 2.607620 5.160696 47 H 3.466779 4.391340 6.574080 3.932588 5.952672 48 H 4.608278 3.474731 4.879400 3.345544 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407462 6.399614 0.000000 9 N 9.147799 11.213783 7.629164 0.000000 10 C 1.320563 1.357126 5.695754 9.899250 0.000000 11 C 2.202454 1.319406 5.645945 11.307622 2.083457 12 C 2.425765 3.598468 3.370369 10.045707 3.464658 13 C 3.299293 4.400744 2.971883 10.016489 4.284943 14 C 4.597964 5.887671 2.477622 10.048622 5.715034 15 C 5.727986 6.915282 3.170475 10.356401 6.766446 16 C 4.681946 6.409826 1.303353 8.889252 5.953010 17 C 5.983627 8.011748 2.305146 7.757162 7.300069 18 C 5.197031 7.331411 1.377311 6.860091 6.498365 19 C 8.210857 10.337992 6.484090 1.162016 9.048424 20 C 5.583653 7.822415 2.460840 5.391209 6.796499 21 C 6.493428 8.751338 3.730157 4.830018 7.663077 22 C 7.220326 9.469307 4.874544 3.508033 8.277806 23 C 7.151577 9.348844 5.086615 2.591456 8.110754 24 C 6.331582 8.480462 4.247786 3.510868 7.290687 25 C 5.495855 7.678321 2.867037 4.833139 6.592647 26 C 4.047786 4.375082 4.429345 11.356326 4.673515 27 C 4.426982 4.466438 5.190010 11.531337 4.796113 28 C 5.519046 5.054732 6.539374 12.847361 5.656066 29 C 6.211251 5.533491 7.210301 13.932703 6.339032 30 C 5.947871 5.455641 6.688420 13.798172 6.246256 31 C 4.934766 4.898438 5.362025 12.575460 5.464409 32 H 2.099309 2.149225 6.308759 9.585675 1.081598 33 H 3.231160 2.146964 6.147789 12.257607 3.143788 34 H 3.198251 4.959875 1.940040 8.170493 4.321225 35 H 5.080254 6.138091 3.321387 10.944606 6.141169 36 H 6.850763 8.902058 3.348495 7.711340 8.151820 37 H 6.858200 9.078376 4.070708 5.633921 8.056102 38 H 8.050574 10.283049 5.833964 3.487419 9.077118 39 H 6.597365 8.623314 4.888295 3.493156 7.431835 40 H 5.087913 7.157643 2.517933 5.648651 6.159863 41 H 4.208758 4.508578 4.934878 10.726443 4.582080 42 H 7.160687 6.261821 8.283993 14.935709 7.167740 43 H 6.743644 6.137924 7.447229 14.707754 7.019576 44 H 3.253564 3.964671 4.090117 10.980796 4.115314 45 H 2.502583 4.182252 2.757488 9.223709 3.735551 46 H 5.619880 6.927999 2.987932 9.629815 6.637207 47 H 6.623552 7.908481 3.466878 10.530162 7.726164 48 H 6.082397 6.931899 4.177888 11.320030 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369755 1.552580 0.000000 14 C 4.789383 2.543931 1.564331 0.000000 15 C 5.876963 3.914955 2.558541 1.532841 0.000000 16 C 5.439771 2.965323 2.520031 1.502987 2.479412 17 C 7.200627 4.781516 4.814408 3.912117 4.671195 18 C 6.653076 4.379660 4.269474 3.668592 4.344503 19 C 10.345606 8.967812 8.932335 8.917767 9.256015 20 C 7.362039 5.360788 5.283602 4.931353 5.474613 21 C 8.355187 6.404899 6.529009 6.143685 6.764604 22 C 9.231540 7.485472 7.596209 7.341407 7.878847 23 C 9.227492 7.676952 7.631447 7.540365 7.927105 24 C 8.336202 6.830784 6.599284 6.595196 6.865316 25 C 7.360851 5.630843 5.342903 5.233305 5.556199 26 C 3.298555 2.513518 1.523522 2.534446 2.996442 27 C 3.697031 3.578312 2.531584 3.620625 3.664306 28 C 4.367199 4.718798 3.806459 4.768363 4.659544 29 C 4.692727 5.077796 4.349494 5.121801 5.099160 30 C 4.379336 4.391189 3.847979 4.419978 4.640408 31 C 3.689191 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212156 6.616902 7.616002 33 H 1.081251 2.861439 3.567836 4.866350 5.897138 34 H 4.331525 2.644313 1.922164 2.491939 3.088016 35 H 4.919495 2.741598 2.168125 1.093890 2.155003 36 H 8.121470 5.739900 5.873734 4.948483 5.670688 37 H 8.602624 6.557099 6.819658 6.309583 7.042948 38 H 10.072253 8.348253 8.559027 8.273616 8.858617 39 H 8.581209 7.288112 6.941300 7.071723 7.207629 40 H 6.804974 5.139626 4.623218 4.606749 4.782808 41 H 3.967126 3.815767 2.721548 3.861045 3.816140 42 H 5.525358 6.125504 5.433292 6.173158 6.064324 43 H 5.038023 5.072266 4.697020 5.094319 5.353674 44 H 2.734466 1.091648 2.187360 2.820470 4.229288 45 H 3.303459 1.091639 2.176962 2.726912 4.170089 46 H 6.042073 4.213963 2.776885 2.166411 1.092301 47 H 6.835207 4.710728 3.511545 2.171984 1.093121 48 H 5.861910 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431663 0.000000 18 C 2.227461 1.370997 0.000000 19 C 7.736400 6.609105 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229199 0.000000 21 C 4.719909 3.027776 2.501814 3.716848 1.401822 22 C 5.975459 4.404758 3.772668 2.451532 2.423115 23 C 6.323229 5.204799 4.268664 1.429441 2.799760 24 C 5.539413 4.941105 3.761870 2.452636 2.423041 25 C 4.156108 3.761261 2.484606 3.718624 1.401161 26 C 3.860882 6.241374 5.755243 10.300169 6.765643 27 C 4.871233 7.236134 6.556593 10.540039 7.376697 28 C 6.125651 8.527965 7.909055 11.876582 8.756631 29 C 6.573432 8.982761 8.551636 12.922259 9.550059 30 C 5.866975 8.208794 7.960306 12.737011 9.094014 31 C 4.524781 6.846638 6.606907 11.493848 7.764301 32 H 6.732518 7.888363 6.999169 8.828297 7.084315 33 H 5.726786 7.628264 7.211461 11.266674 8.067333 34 H 2.451106 4.200381 3.185384 7.108884 3.792868 35 H 2.118398 4.258544 4.329308 9.800157 5.699467 36 H 3.490733 1.080471 2.213956 6.603443 2.937837 37 H 4.826411 2.740237 2.728118 4.582709 2.161614 38 H 6.864509 5.069586 4.647754 2.671565 3.407097 39 H 6.181802 5.880664 4.631872 2.674020 3.406832 40 H 3.774989 4.030335 2.683310 4.593830 2.150248 41 H 4.889462 7.136068 6.280208 9.778171 6.913800 42 H 7.638218 10.049853 9.628575 13.940965 10.620977 43 H 6.510787 8.766356 8.659654 13.628463 9.868002 44 H 3.388294 5.143689 5.011396 9.887133 6.131574 45 H 2.546025 3.913071 3.528332 8.131805 4.476685 46 H 2.764294 4.797991 4.187315 8.566600 5.081687 47 H 2.690425 4.481709 4.391623 9.421605 5.574942 48 H 3.434132 5.704597 5.400959 10.235577 6.523060 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425020 1.400488 0.000000 25 C 2.413407 2.787976 2.410942 1.385692 0.000000 26 C 8.037578 9.080587 9.038038 7.930085 6.717746 27 C 8.707711 9.617738 9.376170 8.155229 7.068213 28 C 10.090580 11.001327 10.736292 9.493969 8.430778 29 C 10.847235 11.857683 11.719393 10.532018 9.387539 30 C 10.325607 11.435602 11.459816 10.366951 9.134077 31 C 8.970754 10.104149 10.188850 9.147730 7.883573 32 H 7.856325 8.302377 8.032895 7.270483 6.765328 33 H 9.090375 10.050036 10.099630 9.188454 8.134061 34 H 5.120933 6.012334 5.856932 4.738858 3.549858 35 H 6.800440 8.070154 8.399507 7.541868 6.166789 36 H 2.929417 4.249299 5.271597 5.283630 4.287640 37 H 1.085257 2.133313 3.389057 3.872393 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262522 9.057892 8.684982 7.412195 6.426478 42 H 11.924935 12.924529 12.757696 11.549931 10.427135 43 H 11.052783 12.215023 12.322645 11.275989 10.010519 44 H 7.097315 8.255490 8.567672 7.788523 6.551822 45 H 5.418657 6.521368 6.821676 6.100895 4.908278 46 H 6.437715 7.422969 7.300823 6.143210 4.914325 47 H 6.771955 7.925528 8.078721 7.113207 5.803284 48 H 7.827887 8.929388 8.929051 7.816100 6.534941 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385989 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395808 2.380416 2.724132 2.395103 1.384801 32 H 5.649022 5.638954 6.474499 7.246077 7.254660 33 H 3.121907 3.604854 4.014675 4.035542 3.598863 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993997 5.048540 4.095291 36 H 7.295110 8.312034 9.598532 10.022268 9.203337 37 H 8.338186 9.149141 10.518424 11.160958 10.514991 38 H 10.059355 10.641782 12.027372 12.854175 12.386055 39 H 8.155196 8.195997 9.481342 10.612292 10.588834 40 H 5.897034 6.131524 7.471979 8.478083 8.316550 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320590 3.653298 4.737916 5.443993 5.226289 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506808 0.000000 33 H 3.109051 4.159219 0.000000 34 H 4.433170 4.951923 4.910512 0.000000 35 H 2.824017 7.117040 4.795807 3.492953 0.000000 36 H 7.843563 8.688677 8.556249 5.241775 5.201965 37 H 9.137449 8.315014 9.275356 5.649673 6.813013 38 H 11.038920 9.057715 10.895972 7.036228 8.940044 39 H 9.446182 7.324354 9.455477 5.024284 8.080830 40 H 7.124849 6.403665 7.536421 2.762132 5.623177 41 H 3.368414 5.283103 4.149065 3.165932 4.518271 42 H 3.389596 8.032540 4.802529 6.928984 6.056085 43 H 2.135099 8.047849 4.126004 6.554352 4.566533 44 H 2.794041 5.150831 2.702162 3.633598 2.572182 45 H 4.099030 4.582083 3.798088 2.546473 3.019074 46 H 4.247935 7.379908 6.214304 2.662279 3.061599 47 H 4.429264 8.570765 6.827311 3.900316 2.516912 48 H 3.068389 7.874453 5.718115 3.756723 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309181 0.000000 38 H 4.710880 2.459149 0.000000 39 H 6.298182 4.957105 4.301407 0.000000 40 H 4.758629 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.814999 10.103602 7.350945 5.444974 42 H 11.085362 12.244268 13.926207 11.589080 9.497649 43 H 9.711219 11.158537 13.134031 11.550478 9.235073 44 H 6.035319 7.109032 9.065047 8.302799 6.105023 45 H 4.819058 5.519108 7.341670 6.673156 4.592494 46 H 5.809597 6.874470 8.449168 6.369722 4.033432 47 H 5.372405 6.959710 8.856058 7.531656 5.145040 48 H 6.701144 8.108014 9.919668 8.081793 5.695750 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965285 4.514083 0.000000 45 H 4.563385 7.190072 6.074725 1.773866 0.000000 46 H 3.492374 6.400436 6.061855 4.762900 4.395573 47 H 4.894386 6.878346 5.989841 4.918711 4.817703 48 H 3.550516 5.137171 4.551642 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0207973609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000022 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3045 2472. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000235 -0.000001132 -0.000000775 2 9 0.000000062 -0.000000245 -0.000000231 3 9 0.000001041 0.000001345 0.000000500 4 8 0.000000565 0.000000473 -0.000000355 5 7 -0.000000879 0.000000988 -0.000000029 6 7 -0.000000772 0.000000162 0.000001155 7 7 -0.000001273 0.000000648 0.000000933 8 7 -0.000000002 -0.000000394 -0.000000255 9 7 -0.000000149 -0.000000141 0.000000129 10 6 -0.000000506 0.000000842 0.000001073 11 6 -0.000000752 0.000000166 0.000000898 12 6 -0.000000338 -0.000000323 0.000000019 13 6 -0.000000278 0.000000520 -0.000000123 14 6 0.000000366 -0.000000334 -0.000000548 15 6 0.000000735 -0.000000160 -0.000000492 16 6 0.000000058 -0.000000446 -0.000000539 17 6 0.000000014 -0.000000948 -0.000000961 18 6 0.000000023 -0.000000936 0.000000023 19 6 -0.000000027 -0.000000343 0.000000239 20 6 -0.000000088 -0.000000524 -0.000000552 21 6 -0.000000487 -0.000000810 -0.000000898 22 6 -0.000000631 -0.000000642 -0.000000240 23 6 -0.000000229 -0.000000294 -0.000000193 24 6 0.000000021 0.000000048 -0.000000367 25 6 -0.000000233 0.000000078 -0.000000042 26 6 0.000000363 0.000000237 0.000000119 27 6 0.000000531 0.000000768 0.000000335 28 6 0.000000428 0.000001137 0.000000461 29 6 0.000000774 0.000000719 0.000000288 30 6 0.000000388 0.000000384 0.000000197 31 6 0.000000073 0.000000347 0.000000043 32 1 -0.000000936 0.000000844 0.000001347 33 1 -0.000000481 0.000000365 0.000000995 34 1 0.000000073 -0.000000108 0.000000598 35 1 0.000000183 -0.000000429 -0.000000424 36 1 -0.000000351 -0.000001298 -0.000000922 37 1 -0.000000588 -0.000001179 -0.000000505 38 1 -0.000000632 -0.000000955 -0.000000272 39 1 0.000000335 0.000000256 0.000000096 40 1 0.000000361 0.000000036 -0.000000085 41 1 0.000000629 0.000000872 0.000000378 42 1 0.000000752 0.000001001 0.000000419 43 1 0.000000320 0.000000257 0.000000047 44 1 -0.000000489 -0.000000259 0.000000146 45 1 -0.000000550 -0.000000281 0.000000225 46 1 0.000000951 0.000000064 -0.000000500 47 1 0.000000914 -0.000000417 -0.000000867 48 1 0.000000946 0.000000043 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001347 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000625 RMS 0.000000104 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 19 117 DE= 3.77D-11 DEPred=-2.73D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00242 0.00296 0.00336 0.00425 0.00775 Eigenvalues --- 0.00913 0.01001 0.01377 0.01549 0.01661 Eigenvalues --- 0.01808 0.01890 0.02044 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02186 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02272 0.02324 0.02411 Eigenvalues --- 0.02461 0.02501 0.02786 0.03149 0.04482 Eigenvalues --- 0.04726 0.05005 0.05189 0.05460 0.05568 Eigenvalues --- 0.05621 0.06087 0.06574 0.06913 0.07189 Eigenvalues --- 0.08047 0.08323 0.08893 0.09618 0.12701 Eigenvalues --- 0.14886 0.15536 0.15816 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16011 0.16018 Eigenvalues --- 0.16073 0.16135 0.16159 0.16930 0.18878 Eigenvalues --- 0.19373 0.19796 0.21484 0.21867 0.21962 Eigenvalues --- 0.22291 0.22960 0.23020 0.23669 0.23772 Eigenvalues --- 0.23960 0.24593 0.24696 0.24919 0.24985 Eigenvalues --- 0.25096 0.25186 0.25400 0.25899 0.26769 Eigenvalues --- 0.28189 0.29384 0.30398 0.30614 0.32258 Eigenvalues --- 0.33281 0.33608 0.34324 0.34454 0.34538 Eigenvalues --- 0.34623 0.34752 0.34808 0.35219 0.35350 Eigenvalues --- 0.35425 0.35472 0.35493 0.35511 0.35578 Eigenvalues --- 0.35774 0.36000 0.36132 0.36329 0.37083 Eigenvalues --- 0.39148 0.39837 0.41242 0.42386 0.42813 Eigenvalues --- 0.43392 0.44542 0.45491 0.45600 0.46854 Eigenvalues --- 0.47025 0.47209 0.47538 0.47999 0.48039 Eigenvalues --- 0.48239 0.48653 0.49942 0.51029 0.51634 Eigenvalues --- 0.53152 0.53996 0.54983 0.56368 0.59551 Eigenvalues --- 0.63709 0.66282 1.26706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-9.95304421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41526836D-03 Quartic linear search produced a step of -0.81081. Iteration 1 RMS(Cart)= 0.00003044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R31 2.77603 -0.00000 -0.00000 0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 0.00000 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1.86141 0.00000 -0.00000 0.00000 -0.00000 1.86141 A3 1.91397 0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 -0.00000 -0.00000 0.00000 -0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 0.00000 0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 0.00000 1.90339 A17 1.85522 0.00000 -0.00000 0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 0.00000 1.92806 A29 1.88479 -0.00000 -0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 -0.00000 0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 -0.00000 0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 -0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 -0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 -0.00000 0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 -0.00000 0.00000 -0.00000 1.98202 A40 2.13974 0.00000 -0.00000 0.00000 -0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 0.00000 2.24718 A45 1.98997 -0.00000 -0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 0.00000 2.09263 A50 2.07452 0.00000 -0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 -0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 -0.00000 0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 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0.00000 3.13846 D100 0.00430 0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12462 -0.00000 0.00000 0.00000 0.00000 -3.12461 D102 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 -0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 -0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 -0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 -0.00000 0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 -0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 -0.00000 0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 -0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.137838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961775 7.972969 6.685676 2 9 0 -2.018491 10.802728 2.800186 3 9 0 2.366574 9.395213 -0.054847 4 8 0 1.083374 8.432577 4.455565 5 7 0 1.115336 11.190446 5.099053 6 7 0 2.097017 10.918147 5.982103 7 7 0 2.730063 12.575630 4.579133 8 7 0 -0.484684 7.382124 6.489048 9 7 0 3.758516 4.215872 11.982157 10 6 0 3.039216 11.773526 5.629297 11 6 0 1.511159 12.175279 4.271199 12 6 0 -0.112705 10.433347 5.106642 13 6 0 -0.057034 9.194294 4.172750 14 6 0 -1.349042 8.335057 4.371639 15 6 0 -1.352182 7.108869 3.451826 16 6 0 -1.469126 7.889813 5.802131 17 6 0 -2.181895 7.279907 8.045557 18 6 0 -0.861541 7.036551 7.767932 19 6 0 2.977805 4.698295 11.269390 20 6 0 0.125556 6.445502 8.681325 21 6 0 -0.111909 6.374163 10.061045 22 6 0 0.817374 5.800558 10.912227 23 6 0 2.015285 5.290118 10.393830 24 6 0 2.267873 5.364746 9.018331 25 6 0 1.329336 5.937668 8.175093 26 6 0 0.056485 9.651383 2.723853 27 6 0 1.173929 9.306744 1.963451 28 6 0 1.281480 9.742299 0.651785 29 6 0 0.308409 10.522350 0.047121 30 6 0 -0.810995 10.873870 0.793770 31 6 0 -0.916157 10.437337 2.103752 32 1 0 3.982970 11.823848 6.155273 33 1 0 0.886155 12.564618 3.479436 34 1 0 0.931536 8.013624 5.323168 35 1 0 -2.212461 8.963233 4.133950 36 1 0 -2.731946 7.071865 8.951966 37 1 0 -1.024036 6.787065 10.479755 38 1 0 0.627624 5.751972 11.979090 39 1 0 3.196220 4.971204 8.618314 40 1 0 1.519964 5.990387 7.109044 41 1 0 1.954611 8.701578 2.407151 42 1 0 0.428275 10.844589 -0.981051 43 1 0 -1.604696 11.481726 0.373488 44 1 0 -0.937377 11.088958 4.820661 45 1 0 -0.265813 10.108332 6.137466 46 1 0 -0.463415 6.500622 3.634175 47 1 0 -2.239525 6.496786 3.633183 48 1 0 -1.354694 7.415218 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898403 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430687 3.905890 5.599208 2.832126 0.000000 6 N 5.895800 5.203395 6.231914 3.088017 1.348192 7 N 7.617023 5.371834 5.632135 4.460016 2.190068 8 N 2.554162 5.259353 7.416519 2.774402 4.358378 9 N 9.345095 12.691299 13.177728 9.032529 10.149296 10 C 7.181370 5.875944 6.198250 4.045356 2.079052 11 C 6.595169 4.062783 5.212981 3.771579 1.346074 12 C 4.082157 3.014664 5.819408 2.420244 1.442685 13 C 4.030379 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875671 2.435816 3.841293 15 C 3.714196 3.809618 5.599398 2.948156 5.045915 16 C 1.736539 4.218832 7.161216 2.936510 4.250640 17 C 1.714008 6.320670 9.527834 4.987852 5.903044 18 C 2.541483 6.340434 8.785207 4.086974 5.318439 19 C 8.186118 11.573870 12.274891 7.997621 9.148216 20 C 3.980877 7.626935 9.489133 4.766858 6.027174 21 C 4.697982 8.715922 10.844394 6.089924 7.023110 22 C 6.071661 9.943291 11.644666 6.977590 7.933011 23 C 6.761599 10.213894 11.231654 6.782809 7.978624 24 C 6.292323 9.306443 9.928593 5.624363 7.115326 25 C 4.977393 7.985385 8.986789 4.485528 6.090935 26 C 5.255759 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027823 4.680056 29 C 7.827124 3.615584 2.348804 4.939848 5.159408 30 C 6.910546 2.342822 3.606040 4.791376 4.727201 31 C 5.590321 1.354131 4.064713 3.680789 3.696750 32 H 7.958648 6.951030 6.861238 4.774660 3.120917 33 H 6.794835 3.464477 4.972718 4.250351 2.136360 34 H 4.125039 4.779874 5.735082 0.975353 3.190017 35 H 2.837852 2.280414 6.220947 3.353738 4.118996 36 H 2.449670 7.229990 10.607334 6.051928 6.827095 37 H 4.422243 8.722973 11.369983 6.590884 7.274520 38 H 6.770291 10.805755 12.693021 7.999799 8.783494 39 H 7.118047 9.749384 9.771586 5.811515 7.442732 40 H 4.918928 7.365157 7.976899 3.632610 5.589669 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861002 4.504018 2.591438 5.983623 6.128567 43 H 7.348249 2.553650 4.506439 5.760762 5.460254 44 H 4.157627 2.309340 6.128249 3.357542 2.073989 45 H 3.482602 3.832949 6.766294 2.730797 2.038834 46 H 4.209663 4.649936 5.476895 2.607621 5.160694 47 H 3.466768 4.391340 6.574084 3.932589 5.952672 48 H 4.608270 3.474723 4.879408 3.345552 5.255735 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407452 6.399600 0.000000 9 N 9.147771 11.213743 7.629164 0.000000 10 C 1.320563 1.357126 5.695740 9.899210 0.000000 11 C 2.202454 1.319406 5.645935 11.307593 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299297 4.400737 2.971882 10.016484 4.284942 14 C 4.597964 5.887666 2.477622 10.048622 5.715031 15 C 5.727990 6.915274 3.170479 10.356410 6.766445 16 C 4.681941 6.409821 1.303353 8.889252 5.953004 17 C 5.983620 8.011748 2.305145 7.757166 7.300064 18 C 5.197022 7.331402 1.377311 6.860092 6.498354 19 C 8.210831 10.337955 6.484091 1.162016 9.048387 20 C 5.583637 7.822398 2.460840 5.391210 6.796480 21 C 6.493451 8.751363 3.730162 4.830019 7.663100 22 C 7.220340 9.469322 4.874548 3.508034 8.277819 23 C 7.151554 9.348813 5.086615 2.591456 8.110721 24 C 6.331519 8.480386 4.247783 3.510868 7.290610 25 C 5.495790 7.678249 2.867031 4.833139 6.592572 26 C 4.047796 4.375078 4.429344 11.356320 4.673519 27 C 4.426994 4.466426 5.190008 11.531329 4.796117 28 C 5.519059 5.054723 6.539373 12.847352 5.656072 29 C 6.211263 5.533489 7.210301 13.932695 6.339041 30 C 5.947882 5.455644 6.688420 13.798166 6.246265 31 C 4.934775 4.898441 5.362025 12.575456 5.464416 32 H 2.099309 2.149225 6.308744 9.585628 1.081598 33 H 3.231160 2.146964 6.147781 12.257581 3.143788 34 H 3.198249 4.959858 1.940037 8.170488 4.321215 35 H 5.080252 6.138090 3.321386 10.944604 6.141167 36 H 6.850756 8.902059 3.348495 7.711346 8.151814 37 H 6.858257 9.078441 4.070718 5.633920 8.056163 38 H 8.050610 10.283089 5.833969 3.487420 9.077156 39 H 6.597272 8.623201 4.888289 3.493156 7.431721 40 H 5.087809 7.157528 2.517923 5.648650 6.159747 41 H 4.208770 4.508560 4.934876 10.726433 4.582080 42 H 7.160700 6.261819 8.283993 14.935701 7.167750 43 H 6.743654 6.137932 7.447230 14.707749 7.019586 44 H 3.253563 3.964675 4.090118 10.980790 4.115315 45 H 2.502579 4.182253 2.757485 9.223704 3.735549 46 H 5.619885 6.927984 2.987941 9.629828 6.637202 47 H 6.623553 7.908475 3.466880 10.530168 7.726161 48 H 6.082407 6.931896 4.177893 11.320040 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965325 2.520032 1.502987 2.479412 17 C 7.200631 4.781522 4.814410 3.912116 4.671193 18 C 6.653072 4.379662 4.269475 3.668593 4.344505 19 C 10.345579 8.967805 8.932332 8.917768 9.256023 20 C 7.362028 5.360787 5.283602 4.931353 5.474617 21 C 8.355215 6.404926 6.529025 6.143691 6.764602 22 C 9.231557 7.485492 7.596221 7.341411 7.878847 23 C 9.227470 7.676946 7.631444 7.540366 7.927112 24 C 8.336141 6.830752 6.599264 6.595192 6.865329 25 C 7.360791 5.630808 5.342882 5.233301 5.556213 26 C 3.298546 2.513518 1.523521 2.534446 2.996441 27 C 3.697015 3.578311 2.531584 3.620625 3.664307 28 C 4.367185 4.718797 3.806458 4.768363 4.659544 29 C 4.692719 5.077796 4.349494 5.121802 5.099159 30 C 4.379335 4.391189 3.847979 4.419979 4.640407 31 C 3.689191 3.108520 2.562030 3.122545 3.617474 32 H 3.127792 4.450581 5.212157 6.616899 7.616002 33 H 1.081251 2.861440 3.567824 4.866345 5.897127 34 H 4.331510 2.644311 1.922164 2.491939 3.088020 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121475 5.739905 5.873736 4.948482 5.670685 37 H 8.602688 6.557152 6.819689 6.309595 7.042942 38 H 10.072293 8.348287 8.559047 8.273623 8.858614 39 H 8.581116 7.288061 6.941268 7.071715 7.207647 40 H 6.804875 5.139563 4.623177 4.606740 4.782830 41 H 3.967105 3.815766 2.721548 3.861045 3.816142 42 H 5.525351 6.125503 5.433292 6.173160 6.064324 43 H 5.038027 5.072266 4.697019 5.094320 5.353672 44 H 2.734471 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726909 4.170088 46 H 6.042059 4.213962 2.776883 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229200 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451532 2.423115 23 C 6.323229 5.204802 4.268665 1.429442 2.799761 24 C 5.539410 4.941110 3.761870 2.452636 2.423041 25 C 4.156105 3.761267 2.484606 3.718624 1.401161 26 C 3.860882 6.241375 5.755244 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540032 7.376695 28 C 6.125652 8.527966 7.909055 11.876575 8.756629 29 C 6.573434 8.982763 8.551637 12.922252 9.550058 30 C 5.866977 8.208797 7.960308 12.737007 9.094014 31 C 4.524783 6.846641 6.606910 11.493844 7.764302 32 H 6.732510 7.888354 6.999155 8.828253 7.084291 33 H 5.726785 7.628273 7.211460 11.266650 8.067325 34 H 2.451105 4.200380 3.185383 7.108879 3.792865 35 H 2.118397 4.258543 4.329308 9.800156 5.699466 36 H 3.490733 1.080471 2.213956 6.603449 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407097 39 H 6.181798 5.880670 4.631872 2.674020 3.406832 40 H 3.774983 4.030344 2.683311 4.593830 2.150249 41 H 4.889461 7.136066 6.280207 9.778163 6.913796 42 H 7.638220 10.049855 9.628576 13.940958 10.620975 43 H 6.510790 8.766361 8.659657 13.628460 9.868003 44 H 3.388300 5.143700 5.011403 9.887129 6.131577 45 H 2.546024 3.913076 3.528335 8.131801 4.476685 46 H 2.764297 4.797993 4.187322 8.566614 5.081697 47 H 2.690423 4.481701 4.391621 9.421611 5.574942 48 H 3.434131 5.704594 5.400962 10.235587 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037593 9.080598 9.038034 7.930066 6.717726 27 C 8.707723 9.617747 9.376164 8.155207 7.068191 28 C 10.090592 11.001335 10.736286 9.493948 8.430757 29 C 10.847248 11.857693 11.719388 10.531998 9.387520 30 C 10.325622 11.435613 11.459812 10.366932 9.134059 31 C 8.970770 10.104161 10.188847 9.147712 7.883555 32 H 7.856345 8.302387 8.032856 7.270396 6.765246 33 H 9.090404 10.050055 10.099610 9.188398 8.134007 34 H 5.120945 6.012343 5.856928 4.738837 3.549832 35 H 6.800445 8.070158 8.399506 7.541862 6.166782 36 H 2.929409 4.249296 5.271603 5.283640 4.287651 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057899 8.684975 7.412171 6.426455 42 H 11.924948 12.924539 12.757690 11.549911 10.427116 43 H 11.052799 12.215036 12.322643 11.275972 10.010502 44 H 7.097346 8.255513 8.567670 7.788496 6.551793 45 H 5.418687 6.521391 6.821673 6.100865 4.908244 46 H 6.437717 7.422974 7.300836 6.143230 4.914347 47 H 6.771942 7.925519 8.078726 7.113225 5.803303 48 H 7.827888 8.929391 8.929060 7.816114 6.534955 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638962 6.474509 7.246089 7.254672 33 H 3.121890 3.604825 4.014645 4.035521 3.598854 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036918 4.994000 5.048545 4.095295 36 H 7.295111 8.312033 9.598532 10.022269 9.203340 37 H 8.338216 9.149168 10.518451 11.160987 10.515022 38 H 10.059374 10.641799 12.027389 12.854194 12.386075 39 H 8.155163 8.195961 9.481307 10.612259 10.588803 40 H 5.896995 6.131484 7.471942 8.478049 8.316518 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974613 4.910840 4.965855 4.034611 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320583 3.653291 4.737909 5.443984 5.226281 47 H 4.006247 4.726049 5.640883 5.962967 5.409420 48 H 2.663622 3.188244 3.928237 4.239077 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506817 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951914 4.910494 0.000000 35 H 2.824020 7.117038 4.795809 3.492952 0.000000 36 H 7.843566 8.688667 8.556260 5.241773 5.201963 37 H 9.137481 8.315073 9.275420 5.649699 6.813025 38 H 11.038941 9.057752 10.896013 7.036244 8.940051 39 H 9.446152 7.324226 9.455391 5.024251 8.080820 40 H 7.124815 6.403541 7.536330 2.762080 5.623166 41 H 3.368415 5.283108 4.149033 3.165931 4.518272 42 H 3.389596 8.032553 4.802509 6.928984 6.056090 43 H 2.135099 8.047862 4.126003 6.554353 4.566537 44 H 2.794039 5.150831 2.702170 3.633598 2.572182 45 H 4.099030 4.582081 3.798091 2.546474 3.019067 46 H 4.247928 7.379905 6.214284 2.662285 3.061599 47 H 4.429266 8.570762 6.827305 3.900317 2.516915 48 H 3.068386 7.874461 5.718103 3.756731 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309157 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815023 10.103618 7.350907 5.444931 42 H 11.085364 12.244296 13.926225 11.589046 9.497615 43 H 9.711223 11.158568 13.134052 11.550448 9.235043 44 H 6.035330 7.109089 9.065085 8.302754 6.104969 45 H 4.819061 5.519166 7.341707 6.673108 4.592432 46 H 5.809600 6.874468 8.449168 6.369748 4.033466 47 H 5.372398 6.959686 8.856041 7.531684 5.145076 48 H 6.701140 8.108012 9.919668 8.081811 5.695770 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965282 4.514081 0.000000 45 H 4.563386 7.190071 6.074723 1.773866 0.000000 46 H 3.492369 6.400428 6.061848 4.762900 4.395575 47 H 4.894388 6.878350 5.989845 4.918713 4.817700 48 H 3.550526 5.137173 4.551638 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214073965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= 0.000007 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000022 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2854 2396. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001036 -0.000000782 2 9 0.000000001 -0.000000210 -0.000000168 3 9 0.000000944 0.000001372 0.000000566 4 8 0.000000262 0.000000422 0.000000048 5 7 -0.000000595 0.000000428 0.000000284 6 7 -0.000000726 0.000000163 0.000000924 7 7 -0.000001132 0.000000650 0.000001019 8 7 0.000000240 -0.000000402 -0.000000222 9 7 -0.000000217 -0.000000118 0.000000105 10 6 -0.000000816 0.000000843 0.000001056 11 6 -0.000000601 0.000000642 0.000000838 12 6 -0.000000550 -0.000000056 0.000000206 13 6 0.000000095 0.000000054 0.000000002 14 6 0.000000273 -0.000000259 -0.000000391 15 6 0.000000800 -0.000000106 -0.000000593 16 6 -0.000000157 -0.000000410 -0.000000603 17 6 -0.000000186 -0.000001132 -0.000000821 18 6 -0.000000142 -0.000000700 -0.000000266 19 6 -0.000000049 -0.000000304 0.000000144 20 6 -0.000000140 -0.000000551 -0.000000437 21 6 -0.000000413 -0.000000744 -0.000000495 22 6 -0.000000643 -0.000000632 -0.000000248 23 6 -0.000000247 -0.000000285 -0.000000221 24 6 0.000000110 -0.000000018 -0.000000250 25 6 -0.000000033 -0.000000160 -0.000000164 26 6 0.000000277 0.000000370 0.000000121 27 6 0.000000547 0.000000770 0.000000273 28 6 0.000000684 0.000000998 0.000000390 29 6 0.000000627 0.000000810 0.000000321 30 6 0.000000390 0.000000414 0.000000108 31 6 0.000000177 0.000000186 0.000000041 32 1 -0.000001004 0.000000834 0.000001310 33 1 -0.000000565 0.000000373 0.000000858 34 1 0.000000126 0.000000119 0.000000141 35 1 0.000000168 -0.000000498 -0.000000482 36 1 -0.000000356 -0.000001343 -0.000000928 37 1 -0.000000579 -0.000001131 -0.000000543 38 1 -0.000000646 -0.000000922 -0.000000312 39 1 0.000000306 0.000000238 0.000000059 40 1 0.000000338 0.000000046 -0.000000141 41 1 0.000000610 0.000000879 0.000000376 42 1 0.000000754 0.000001008 0.000000384 43 1 0.000000315 0.000000263 0.000000039 44 1 -0.000000518 -0.000000273 0.000000132 45 1 -0.000000539 -0.000000260 0.000000164 46 1 0.000000947 0.000000039 -0.000000456 47 1 0.000000923 -0.000000398 -0.000000868 48 1 0.000000949 0.000000026 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001372 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000046 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 19 118 DE= -8.05D-11 DEPred=-2.14D-11 R= 3.77D+00 Trust test= 3.77D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.97005981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 -0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00000 -0.00000 3.11787 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 -3.13879 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-0.00000 3.13921 D30 0.90108 0.00000 0.00000 0.00001 0.00001 0.90108 D31 3.01984 0.00000 0.00000 0.00001 0.00001 3.01985 D32 -1.15020 0.00000 0.00000 0.00000 0.00000 -1.15019 D33 3.03378 0.00000 0.00000 0.00000 0.00000 3.03379 D34 -1.13064 0.00000 0.00000 0.00000 0.00000 -1.13063 D35 0.98251 0.00000 0.00000 0.00000 0.00000 0.98251 D36 -1.16052 0.00000 0.00000 0.00001 0.00001 -1.16052 D37 0.95824 0.00000 0.00000 0.00001 0.00001 0.95825 D38 3.07139 0.00000 0.00000 0.00000 0.00000 3.07139 D39 -1.04338 0.00000 0.00000 0.00000 0.00000 -1.04338 D40 1.08499 0.00000 0.00000 0.00000 0.00000 1.08499 D41 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13419 D42 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D43 -1.02970 0.00000 0.00000 0.00000 0.00000 -1.02970 D44 1.03431 0.00000 0.00000 0.00000 0.00000 1.03431 D45 1.01971 0.00000 0.00000 0.00000 0.00000 1.01971 D46 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D47 -1.07110 0.00000 0.00000 0.00000 0.00000 -1.07110 D48 -0.01880 0.00000 0.00000 0.00000 0.00000 -0.01880 D49 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D50 2.06341 0.00000 0.00000 0.00000 0.00000 2.06342 D51 -1.05967 0.00000 0.00000 0.00000 0.00000 -1.05967 D52 -2.11629 0.00000 0.00000 0.00000 0.00000 -2.11628 D53 1.04382 0.00000 0.00000 0.00000 0.00000 1.04382 D54 1.00294 0.00000 0.00000 0.00000 0.00000 1.00294 D55 3.09919 0.00000 0.00000 0.00000 0.00000 3.09920 D56 -1.09085 0.00000 0.00000 0.00000 0.00000 -1.09085 D57 -1.13508 0.00000 0.00000 0.00000 0.00000 -1.13508 D58 0.96117 -0.00000 0.00000 0.00000 0.00000 0.96117 D59 3.05431 -0.00000 0.00000 0.00000 0.00000 3.05432 D60 3.08215 0.00000 0.00000 0.00000 0.00000 3.08216 D61 -1.10478 0.00000 0.00000 0.00000 0.00000 -1.10478 D62 0.98836 0.00000 0.00000 0.00000 0.00000 0.98837 D63 2.35943 -0.00000 0.00000 -0.00000 -0.00000 2.35942 D64 -0.80838 -0.00000 0.00000 -0.00000 -0.00000 -0.80838 D65 -1.77615 -0.00000 0.00000 -0.00000 -0.00000 -1.77615 D66 1.33923 -0.00000 0.00000 -0.00000 -0.00000 1.33923 D67 0.29864 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-0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 -0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 -0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 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 0.000017 0.000004 NO Predicted change in Energy=-7.089175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972965 6.685673 2 9 0 -2.018489 10.802728 2.800189 3 9 0 2.366576 9.395216 -0.054846 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115332 11.190451 5.099052 6 7 0 2.097019 10.918154 5.982097 7 7 0 2.730048 12.575649 4.579132 8 7 0 -0.484681 7.382121 6.489047 9 7 0 3.758510 4.215864 11.982160 10 6 0 3.039211 11.773541 5.629290 11 6 0 1.511144 12.175292 4.271202 12 6 0 -0.112705 10.433346 5.106644 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349037 8.335054 4.371638 15 6 0 -1.352172 7.108866 3.451825 16 6 0 -1.469124 7.889810 5.802130 17 6 0 -2.181894 7.279902 8.045554 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977800 4.698287 11.269392 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111897 6.374188 10.061048 22 6 0 0.817384 5.800582 10.912231 23 6 0 2.015281 5.290112 10.393831 24 6 0 2.267857 5.364711 9.018328 25 6 0 1.329322 5.937635 8.175089 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173932 9.306747 1.963452 28 6 0 1.281482 9.742302 0.651786 29 6 0 0.308410 10.522352 0.047123 30 6 0 -0.810994 10.873872 0.793772 31 6 0 -0.916155 10.437338 2.103754 32 1 0 3.982967 11.823866 6.155261 33 1 0 0.886134 12.564631 3.479444 34 1 0 0.931540 8.013624 5.323169 35 1 0 -2.212458 8.963228 4.133946 36 1 0 -2.731947 7.071857 8.951962 37 1 0 -1.024012 6.787116 10.479759 38 1 0 0.627645 5.752019 11.979097 39 1 0 3.196194 4.971146 8.618309 40 1 0 1.519940 5.990333 7.109038 41 1 0 1.954614 8.701580 2.407151 42 1 0 0.428276 10.844592 -0.981049 43 1 0 -1.604695 11.481727 0.373491 44 1 0 -0.937381 11.088954 4.820666 45 1 0 -0.265809 10.108329 6.137469 46 1 0 -0.463407 6.500620 3.634179 47 1 0 -2.239516 6.496783 3.633177 48 1 0 -1.354679 7.415215 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898401 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240219 4.787180 0.000000 5 N 5.430687 3.905884 5.599209 2.832128 0.000000 6 N 5.895806 5.203389 6.231908 3.088017 1.348193 7 N 7.617023 5.371823 5.632141 4.460024 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358383 9 N 9.345095 12.691300 13.177734 9.032532 10.149307 10 C 7.181374 5.875935 6.198247 4.045360 2.079052 11 C 6.595166 4.062772 5.212991 3.771588 1.346074 12 C 4.082156 3.014662 5.819410 2.420245 1.442685 13 C 4.030378 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875669 2.435815 3.841294 15 C 3.714197 3.809622 5.599395 2.948154 5.045915 16 C 1.736538 4.218832 7.161215 2.936510 4.250642 17 C 1.714008 6.320669 9.527834 4.987853 5.903047 18 C 2.541483 6.340433 8.785208 4.086975 5.318444 19 C 8.186117 11.573871 12.274897 7.997624 9.148228 20 C 3.980877 7.626934 9.489135 4.766859 6.027181 21 C 4.697982 8.715912 10.844388 6.089916 7.023096 22 C 6.071661 9.943282 11.644662 6.977584 7.933001 23 C 6.761598 10.213894 11.231658 6.782811 7.978634 24 C 6.292321 9.306451 9.928605 5.624375 7.115356 25 C 4.977391 7.985394 8.986801 4.485542 6.090966 26 C 5.255758 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642537 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939848 5.159405 30 C 6.910543 2.342822 3.606040 4.791377 4.727196 31 C 5.590319 1.354131 4.064713 3.680789 3.696745 32 H 7.958655 6.951021 6.861231 4.774663 3.120917 33 H 6.794828 3.464465 4.972736 4.250361 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190022 35 H 2.837852 2.280415 6.220944 3.353738 4.118997 36 H 2.449670 7.229989 10.607334 6.051929 6.827099 37 H 4.422245 8.722954 11.369969 6.590868 7.274487 38 H 6.770293 10.805741 12.693012 7.999788 8.783473 39 H 7.118045 9.749399 9.771606 5.811535 7.442776 40 H 4.918925 7.365174 7.976920 3.632638 5.589720 41 H 6.558010 4.511634 2.590806 2.242191 3.761011 42 H 8.860999 4.504017 2.591438 5.983624 6.128564 43 H 7.348246 2.553650 4.506439 5.760762 5.460248 44 H 4.157619 2.309339 6.128254 3.357542 2.073989 45 H 3.482604 3.832951 6.766295 2.730795 2.038835 46 H 4.209662 4.649942 5.476897 2.607620 5.160696 47 H 3.466771 4.391341 6.574079 3.932588 5.952672 48 H 4.608273 3.474730 4.879400 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407460 6.399608 0.000000 9 N 9.147787 11.213767 7.629165 0.000000 10 C 1.320563 1.357126 5.695750 9.899234 0.000000 11 C 2.202454 1.319406 5.645940 11.307609 2.083457 12 C 2.425765 3.598468 3.370367 10.045701 3.464658 13 C 3.299296 4.400740 2.971882 10.016486 4.284943 14 C 4.597965 5.887668 2.477622 10.048623 5.715033 15 C 5.727990 6.915276 3.170478 10.356407 6.766446 16 C 4.681947 6.409824 1.303353 8.889253 5.953010 17 C 5.983630 8.011753 2.305145 7.757165 7.300073 18 C 5.197031 7.331410 1.377311 6.860092 6.498365 19 C 8.210847 10.337978 6.484091 1.162016 9.048411 20 C 5.583650 7.822410 2.460840 5.391210 6.796495 21 C 6.493441 8.751352 3.730159 4.830020 7.663091 22 C 7.220334 9.469316 4.874546 3.508034 8.277815 23 C 7.151569 9.348832 5.086615 2.591456 8.110742 24 C 6.331557 8.480431 4.247785 3.510868 7.290656 25 C 5.495829 7.678292 2.867034 4.833140 6.592618 26 C 4.047791 4.375077 4.429344 11.356323 4.673515 27 C 4.426989 4.466430 5.190009 11.531333 4.796114 28 C 5.519053 5.054725 6.539373 12.847356 5.656067 29 C 6.211256 5.533485 7.210301 13.932699 6.339033 30 C 5.947874 5.455636 6.688420 13.798169 6.246256 31 C 4.934768 4.898434 5.362025 12.575458 5.464408 32 H 2.099310 2.149225 6.308755 9.585657 1.081598 33 H 3.231160 2.146963 6.147784 12.257595 3.143788 34 H 3.198253 4.959868 1.940038 8.170490 4.321223 35 H 5.080254 6.138089 3.321387 10.944605 6.141168 36 H 6.850767 8.902064 3.348495 7.711344 8.151825 37 H 6.858227 9.078408 4.070712 5.633921 8.056133 38 H 8.050592 10.283069 5.833966 3.487421 9.077138 39 H 6.597326 8.623266 4.888293 3.493157 7.431787 40 H 5.087871 7.157595 2.517929 5.648651 6.159816 41 H 4.208766 4.508570 4.934877 10.726439 4.582082 42 H 7.160692 6.261815 8.283992 14.935705 7.167741 43 H 6.743646 6.137921 7.447229 14.707751 7.019575 44 H 3.253563 3.964673 4.090115 10.980790 4.115315 45 H 2.502581 4.182253 2.757485 9.223704 3.735550 46 H 5.619885 6.927991 2.987937 9.629822 6.637206 47 H 6.623555 7.908476 3.466881 10.530168 7.726163 48 H 6.082402 6.931894 4.177891 11.320036 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200632 4.781521 4.814410 3.912116 4.671193 18 C 6.653077 4.379661 4.269475 3.668593 4.344504 19 C 10.345595 8.967807 8.932334 8.917768 9.256020 20 C 7.362036 5.360787 5.283602 4.931353 5.474615 21 C 8.355201 6.404910 6.529016 6.143687 6.764604 22 C 9.231549 7.485479 7.596214 7.341409 7.878848 23 C 9.227483 7.676948 7.631445 7.540366 7.927109 24 C 8.336176 6.830769 6.599275 6.595194 6.865322 25 C 7.360826 5.630827 5.342894 5.233303 5.556205 26 C 3.298548 2.513518 1.523521 2.534446 2.996441 27 C 3.697022 3.578312 2.531584 3.620624 3.664305 28 C 4.367191 4.718799 3.806458 4.768362 4.659542 29 C 4.692720 5.077797 4.349494 5.121800 5.099158 30 C 4.379331 4.391189 3.847979 4.419979 4.640408 31 C 3.689186 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212156 6.616902 7.616003 33 H 1.081251 2.861439 3.567829 4.866346 5.897130 34 H 4.331519 2.644312 1.922165 2.491939 3.088018 35 H 4.919493 2.741596 2.168124 1.093890 2.155003 36 H 8.121477 5.739905 5.873736 4.948482 5.670684 37 H 8.602653 6.557121 6.819671 6.309588 7.042945 38 H 10.072272 8.348266 8.559035 8.273619 8.858617 39 H 8.581169 7.288088 6.941286 7.071720 7.207638 40 H 6.804932 5.139598 4.623201 4.606745 4.782818 41 H 3.967118 3.815768 2.721548 3.861044 3.816138 42 H 5.525352 6.125504 5.433292 6.173158 6.064323 43 H 5.038019 5.072266 4.697019 5.094320 5.353673 44 H 2.734469 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042065 4.213963 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761870 2.452637 2.423041 25 C 4.156106 3.761263 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300166 6.765642 27 C 4.871232 7.236134 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573432 8.982761 8.551636 12.922256 9.550058 30 C 5.866976 8.208796 7.960307 12.737009 9.094014 31 C 4.524782 6.846640 6.606909 11.493846 7.764301 32 H 6.732517 7.888366 6.999168 8.828282 7.084310 33 H 5.726784 7.628270 7.211461 11.266663 8.067330 34 H 2.451106 4.200381 3.185384 7.108882 3.792866 35 H 2.118397 4.258544 4.329309 9.800157 5.699467 36 H 3.490733 1.080471 2.213955 6.603447 2.937838 37 H 4.826415 2.740235 2.728119 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778168 6.913798 42 H 7.638218 10.049854 9.628575 13.940962 10.620976 43 H 6.510789 8.766359 8.659655 13.628462 9.868002 44 H 3.388295 5.143694 5.011398 9.887129 6.131573 45 H 2.546026 3.913077 3.528334 8.131801 4.476684 46 H 2.764295 4.797990 4.187317 8.566608 5.081691 47 H 2.690424 4.481703 4.391622 9.421611 5.574943 48 H 3.434131 5.704594 5.400960 10.235582 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037584 9.080591 9.038036 7.930076 6.717737 27 C 8.707716 9.617742 9.376167 8.155219 7.068203 28 C 10.090585 11.001330 10.736289 9.493959 8.430769 29 C 10.847240 11.857687 11.719391 10.532009 9.387531 30 C 10.325613 11.435606 11.459814 10.366942 9.134069 31 C 8.970760 10.104154 10.188848 9.147721 7.883565 32 H 7.856339 8.302386 8.032882 7.270449 6.765297 33 H 9.090388 10.050045 10.099621 9.188429 8.134038 34 H 5.120938 6.012337 5.856930 4.738848 3.549846 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929415 4.249299 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262527 9.057895 8.684979 7.412184 6.426468 42 H 11.924940 12.924533 12.757693 11.549922 10.427127 43 H 11.052789 12.215028 12.322643 11.275981 10.010512 44 H 7.097326 8.255497 8.567669 7.788509 6.551807 45 H 5.418668 6.521376 6.821672 6.100879 4.908261 46 H 6.437715 7.422972 7.300829 6.143219 4.914335 47 H 6.771951 7.925526 8.078725 7.113217 5.803294 48 H 7.827887 8.929389 8.929056 7.816107 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649023 5.638957 6.474502 7.246079 7.254661 33 H 3.121895 3.604839 4.014659 4.035529 3.598853 34 H 3.194434 3.608132 4.993256 5.875260 5.633194 35 H 2.758628 4.036915 4.993997 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203339 37 H 8.338199 9.149152 10.518436 11.160970 10.515004 38 H 10.059363 10.641789 12.027379 12.854183 12.386063 39 H 8.155181 8.195981 9.481326 10.612277 10.588820 40 H 5.897017 6.131507 7.471963 8.478068 8.316536 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910844 4.965858 4.034614 45 H 3.459109 4.487517 5.711462 6.131351 5.425715 46 H 3.320587 3.653294 4.737912 5.443989 5.226286 47 H 4.006246 4.726045 5.640878 5.962963 5.409418 48 H 2.663620 3.188237 3.928230 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506809 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951922 4.910504 0.000000 35 H 2.824019 7.117039 4.795805 3.492953 0.000000 36 H 7.843566 8.688681 8.556257 5.241774 5.201964 37 H 9.137462 8.315045 9.275384 5.649684 6.813018 38 H 11.038928 9.057736 10.895990 7.036234 8.940047 39 H 9.446168 7.324301 9.455439 5.024269 8.080826 40 H 7.124835 6.403616 7.536381 2.762109 5.623172 41 H 3.368415 5.283106 4.149051 3.165932 4.518270 42 H 3.389596 8.032542 4.802517 6.928984 6.056087 43 H 2.135099 8.047850 4.125997 6.554353 4.566535 44 H 2.794041 5.150831 2.702167 3.633597 2.572181 45 H 4.099031 4.582082 3.798090 2.546472 3.019073 46 H 4.247933 7.379908 6.214293 2.662281 3.061599 47 H 4.429265 8.570765 6.827305 3.900317 2.516913 48 H 3.068388 7.874455 5.718105 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309173 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815009 10.103609 7.350928 5.444955 42 H 11.085362 12.244280 13.926214 11.589065 9.497635 43 H 9.711222 11.158550 13.134040 11.550465 9.235060 44 H 6.035324 7.109054 9.065060 8.302777 6.104998 45 H 4.819063 5.519132 7.341684 6.673132 4.592465 46 H 5.809596 6.874469 8.449169 6.369734 4.033447 47 H 5.372399 6.959700 8.856053 7.531670 5.145057 48 H 6.701140 8.108013 9.919668 8.081801 5.695759 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965286 4.514083 0.000000 45 H 4.563386 7.190072 6.074725 1.773867 0.000000 46 H 3.492370 6.400432 6.061853 4.762900 4.395574 47 H 4.894384 6.878345 5.989843 4.918711 4.817703 48 H 3.550517 5.137169 4.551641 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210338455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000210 -0.000001037 -0.000000797 2 9 -0.000000029 -0.000000210 -0.000000173 3 9 0.000000931 0.000001392 0.000000579 4 8 0.000000276 0.000000407 0.000000088 5 7 -0.000000702 0.000000317 0.000000618 6 7 -0.000000742 0.000000377 0.000000578 7 7 -0.000000815 0.000000774 0.000000986 8 7 -0.000000056 -0.000000397 -0.000000275 9 7 -0.000000265 -0.000000122 0.000000064 10 6 -0.000000903 0.000000689 0.000001308 11 6 -0.000000775 0.000000367 0.000000858 12 6 -0.000000326 -0.000000051 0.000000216 13 6 0.000000087 0.000000137 0.000000058 14 6 0.000000299 -0.000000299 -0.000000414 15 6 0.000000797 -0.000000182 -0.000000547 16 6 0.000000190 -0.000000595 -0.000000393 17 6 -0.000000091 -0.000001080 -0.000000745 18 6 0.000000061 -0.000000675 -0.000000550 19 6 -0.000000145 -0.000000187 0.000000055 20 6 -0.000000128 -0.000000534 -0.000000465 21 6 -0.000000391 -0.000000829 -0.000000576 22 6 -0.000000531 -0.000000685 -0.000000277 23 6 -0.000000198 -0.000000326 -0.000000193 24 6 0.000000039 0.000000005 -0.000000177 25 6 -0.000000025 -0.000000084 -0.000000124 26 6 0.000000318 0.000000295 0.000000101 27 6 0.000000518 0.000000753 0.000000349 28 6 0.000000735 0.000000988 0.000000338 29 6 0.000000632 0.000000806 0.000000308 30 6 0.000000347 0.000000409 0.000000158 31 6 0.000000193 0.000000216 0.000000005 32 1 -0.000000978 0.000000868 0.000001288 33 1 -0.000000642 0.000000461 0.000000722 34 1 0.000000120 0.000000178 0.000000073 35 1 0.000000166 -0.000000449 -0.000000474 36 1 -0.000000421 -0.000001331 -0.000000835 37 1 -0.000000634 -0.000001158 -0.000000529 38 1 -0.000000654 -0.000000960 -0.000000339 39 1 0.000000278 0.000000292 0.000000098 40 1 0.000000345 0.000000060 -0.000000060 41 1 0.000000597 0.000000901 0.000000387 42 1 0.000000771 0.000001018 0.000000370 43 1 0.000000309 0.000000270 0.000000035 44 1 -0.000000558 -0.000000235 0.000000129 45 1 -0.000000553 -0.000000265 0.000000066 46 1 0.000000897 0.000000099 -0.000000492 47 1 0.000000924 -0.000000405 -0.000000865 48 1 0.000000941 0.000000020 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001392 RMS 0.000000561 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 0.000000042 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 119 DE= 6.14D-11 DEPred=-7.09D-12 R=-8.66D+00 Trust test=-8.66D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.51990212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 0.00000 0.00000 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0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.576400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972964 6.685676 2 9 0 -2.018490 10.802733 2.800187 3 9 0 2.366570 9.395205 -0.054848 4 8 0 1.083372 8.432578 4.455565 5 7 0 1.115340 11.190445 5.099050 6 7 0 2.097020 10.918148 5.982103 7 7 0 2.730073 12.575621 4.579124 8 7 0 -0.484685 7.382129 6.489050 9 7 0 3.758519 4.215877 11.982158 10 6 0 3.039222 11.773523 5.629294 11 6 0 1.511168 12.175273 4.271192 12 6 0 -0.112702 10.433350 5.106642 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349044 8.335061 4.371642 15 6 0 -1.352187 7.108873 3.451828 16 6 0 -1.469128 7.889816 5.802134 17 6 0 -2.181898 7.279900 8.045555 18 6 0 -0.861543 7.036550 7.767932 19 6 0 2.977807 4.698300 11.269391 20 6 0 0.125555 6.445502 8.681325 21 6 0 -0.111919 6.374144 10.061043 22 6 0 0.817365 5.800541 10.912225 23 6 0 2.015286 5.290121 10.393831 24 6 0 2.267883 5.364768 9.018334 25 6 0 1.329344 5.937688 8.175096 26 6 0 0.056483 9.651383 2.723854 27 6 0 1.173926 9.306741 1.963451 28 6 0 1.281477 9.742295 0.651784 29 6 0 0.308408 10.522347 0.047120 30 6 0 -0.810995 10.873871 0.793770 31 6 0 -0.916157 10.437339 2.103752 32 1 0 3.982975 11.823844 6.155271 33 1 0 0.886166 12.564609 3.479426 34 1 0 0.931533 8.013625 5.323169 35 1 0 -2.212462 8.963239 4.133953 36 1 0 -2.731951 7.071854 8.951963 37 1 0 -1.024054 6.787029 10.479752 38 1 0 0.627608 5.751940 11.979087 39 1 0 3.196238 4.971242 8.618319 40 1 0 1.519979 5.990421 7.109050 41 1 0 1.954606 8.701573 2.407151 42 1 0 0.428274 10.844585 -0.981052 43 1 0 -1.604694 11.481728 0.373488 44 1 0 -0.937374 11.088963 4.820663 45 1 0 -0.265809 10.108335 6.137467 46 1 0 -0.463421 6.500625 3.634177 47 1 0 -2.239531 6.496792 3.633187 48 1 0 -1.354700 7.415222 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430696 3.905890 5.599208 2.832124 0.000000 6 N 5.895809 5.203396 6.231917 3.088018 1.348193 7 N 7.617033 5.371834 5.632129 4.460011 2.190068 8 N 2.554162 5.259354 7.416517 2.774402 4.358378 9 N 9.345096 12.691300 13.177726 9.032529 10.149294 10 C 7.181379 5.875945 6.198252 4.045356 2.079053 11 C 6.595179 4.062782 5.212975 3.771573 1.346074 12 C 4.082166 3.014665 5.819408 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714190 3.809619 5.599397 2.948157 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250642 17 C 1.714008 6.320676 9.527833 4.987854 5.903053 18 C 2.541483 6.340438 8.785207 4.086975 5.318444 19 C 8.186119 11.573871 12.274889 7.997621 9.148215 20 C 3.980877 7.626938 9.489132 4.766858 6.027177 21 C 4.697981 8.715930 10.844397 6.089930 7.023126 22 C 6.071660 9.943297 11.644670 6.977595 7.933024 23 C 6.761599 10.213895 11.231652 6.782809 7.978623 24 C 6.292324 9.306439 9.928585 5.624356 7.115312 25 C 4.977394 7.985381 8.986781 4.485520 6.090921 26 C 5.255762 2.374225 3.622611 2.353468 3.021829 27 C 6.417354 3.623484 2.346008 2.642536 3.658382 28 C 7.585750 4.077983 1.340607 4.027823 4.680055 29 C 7.827126 3.615584 2.348804 4.939847 5.159408 30 C 6.910549 2.342822 3.606040 4.791376 4.727201 31 C 5.590325 1.354131 4.064713 3.680789 3.696750 32 H 7.958656 6.951031 6.861241 4.774661 3.120918 33 H 6.794845 3.464476 4.972706 4.250343 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190016 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229996 10.607333 6.051930 6.827107 37 H 4.422243 8.722987 11.369992 6.590895 7.274547 38 H 6.770291 10.805764 12.693028 7.999807 8.783515 39 H 7.118048 9.749376 9.771572 5.811503 7.442706 40 H 4.918930 7.365148 7.976885 3.632593 5.589640 41 H 6.558010 4.511634 2.590806 2.242189 3.761007 42 H 8.861004 4.504017 2.591438 5.983623 6.128566 43 H 7.348253 2.553651 4.506439 5.760762 5.460254 44 H 4.157636 2.309342 6.128251 3.357542 2.073990 45 H 3.482614 3.832951 6.766294 2.730795 2.038834 46 H 4.209657 4.649937 5.476892 2.607621 5.160693 47 H 3.466759 4.391341 6.574082 3.932589 5.952672 48 H 4.608266 3.474723 4.879407 3.345553 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407451 6.399598 0.000000 9 N 9.147768 11.213738 7.629165 0.000000 10 C 1.320563 1.357126 5.695739 9.899206 0.000000 11 C 2.202454 1.319406 5.645933 11.307589 2.083457 12 C 2.425764 3.598468 3.370367 10.045697 3.464658 13 C 3.299299 4.400735 2.971881 10.016484 4.284943 14 C 4.597964 5.887665 2.477623 10.048623 5.715032 15 C 5.727992 6.915271 3.170480 10.356412 6.766446 16 C 4.681943 6.409821 1.303353 8.889253 5.953005 17 C 5.983629 8.011758 2.305145 7.757167 7.300073 18 C 5.197026 7.331406 1.377311 6.860093 6.498358 19 C 8.210828 10.337951 6.484091 1.162016 9.048383 20 C 5.583640 7.822399 2.460840 5.391211 6.796481 21 C 6.493468 8.751381 3.730163 4.830020 7.663118 22 C 7.220354 9.469336 4.874549 3.508034 8.277833 23 C 7.151553 9.348810 5.086616 2.591456 8.110719 24 C 6.331502 8.480366 4.247782 3.510869 7.290590 25 C 5.495773 7.678230 2.867030 4.833140 6.592554 26 C 4.047798 4.375075 4.429344 11.356320 4.673520 27 C 4.426997 4.466421 5.190007 11.531328 4.796118 28 C 5.519062 5.054718 6.539372 12.847350 5.656073 29 C 6.211265 5.533485 7.210300 13.932694 6.339042 30 C 5.947883 5.455642 6.688420 13.798166 6.246266 31 C 4.934776 4.898440 5.362026 12.575456 5.464417 32 H 2.099310 2.149225 6.308742 9.585622 1.081598 33 H 3.231160 2.146963 6.147778 12.257577 3.143788 34 H 3.198251 4.959855 1.940036 8.170488 4.321215 35 H 5.080252 6.138089 3.321386 10.944605 6.141167 36 H 6.850767 8.902072 3.348495 7.711348 8.151826 37 H 6.858286 9.078474 4.070720 5.633920 8.056195 38 H 8.050633 10.283114 5.833970 3.487421 9.077181 39 H 6.597242 8.623166 4.888287 3.493157 7.431686 40 H 5.087777 7.157493 2.517921 5.648651 6.159711 41 H 4.208773 4.508555 4.934874 10.726432 4.582082 42 H 7.160702 6.261815 8.283992 14.935699 7.167751 43 H 6.743655 6.137931 7.447231 14.707749 7.019587 44 H 3.253562 3.964677 4.090117 10.980789 4.115315 45 H 2.502577 4.182253 2.757484 9.223703 3.735548 46 H 5.619886 6.927980 2.987943 9.629831 6.637202 47 H 6.623554 7.908472 3.466881 10.530171 7.726162 48 H 6.082408 6.931892 4.177895 11.320043 6.979333 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520033 1.502987 2.479412 17 C 7.200641 4.781530 4.814413 3.912116 4.671188 18 C 6.653076 4.379666 4.269477 3.668593 4.344504 19 C 10.345576 8.967804 8.932332 8.917769 9.256025 20 C 7.362029 5.360789 5.283602 4.931353 5.474616 21 C 8.355231 6.404939 6.529032 6.143692 6.764600 22 C 9.231571 7.485502 7.596227 7.341413 7.878845 23 C 9.227468 7.676946 7.631444 7.540367 7.927114 24 C 8.336124 6.830742 6.599258 6.595191 6.865333 25 C 7.360774 5.630798 5.342875 5.233299 5.556217 26 C 3.298542 2.513518 1.523521 2.534446 2.996440 27 C 3.697009 3.578311 2.531584 3.620625 3.664306 28 C 4.367179 4.718798 3.806458 4.768363 4.659543 29 C 4.692715 5.077796 4.349494 5.121802 5.099158 30 C 4.379332 4.391189 3.847979 4.419980 4.640406 31 C 3.689189 3.108521 2.562031 3.122545 3.617474 32 H 3.127793 4.450581 5.212158 6.616900 7.616003 33 H 1.081251 2.861440 3.567819 4.866343 5.897121 34 H 4.331506 2.644311 1.922164 2.491938 3.088020 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121488 5.739914 5.873739 4.948482 5.670679 37 H 8.602718 6.557174 6.819701 6.309598 7.042937 38 H 10.072315 8.348302 8.559056 8.273626 8.858611 39 H 8.581086 7.288044 6.941257 7.071713 7.207653 40 H 6.804844 5.139542 4.623163 4.606737 4.782838 41 H 3.967099 3.815765 2.721547 3.861044 3.816140 42 H 5.525346 6.125503 5.433292 6.173160 6.064323 43 H 5.038025 5.072267 4.697020 5.094321 5.353672 44 H 2.734473 1.091648 2.187361 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042054 4.213962 2.776882 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736402 6.609110 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027771 2.501814 3.716849 1.401822 22 C 5.975463 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423041 25 C 4.156104 3.761268 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755246 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756628 29 C 6.573434 8.982764 8.551638 12.922251 9.550058 30 C 5.866978 8.208800 7.960310 12.737007 9.094015 31 C 4.524785 6.846645 6.606912 11.493844 7.764303 32 H 6.732511 7.888363 6.999158 8.828248 7.084293 33 H 5.726785 7.628284 7.211464 11.266647 8.067327 34 H 2.451103 4.200380 3.185383 7.108880 3.792865 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826421 2.740226 2.728120 4.582708 2.161615 38 H 6.864515 5.069581 4.647754 2.671565 3.407098 39 H 6.181797 5.880672 4.631872 2.674021 3.406832 40 H 3.774982 4.030347 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280205 9.778161 6.913795 42 H 7.638220 10.049857 9.628577 13.940957 10.620975 43 H 6.510792 8.766364 8.659659 13.628460 9.868004 44 H 3.388301 5.143708 5.011406 9.887128 6.131579 45 H 2.546027 3.913087 3.528340 8.131800 4.476687 46 H 2.764296 4.797988 4.187320 8.566616 5.081696 47 H 2.690422 4.481694 4.391619 9.421614 5.574941 48 H 3.434131 5.704590 5.400961 10.235589 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037599 9.080603 9.038034 7.930059 6.717719 27 C 8.707728 9.617751 9.376163 8.155199 7.068183 28 C 10.090597 11.001339 10.736284 9.493940 8.430750 29 C 10.847253 11.857698 11.719387 10.531991 9.387513 30 C 10.325628 11.435619 11.459812 10.366927 9.134054 31 C 8.970776 10.104167 10.188848 9.147706 7.883550 32 H 7.856363 8.302402 8.032853 7.270374 6.765226 33 H 9.090419 10.050068 10.099608 9.188382 8.133991 34 H 5.120951 6.012347 5.856928 4.738831 3.549825 35 H 6.800447 8.070160 8.399507 7.541861 6.166781 36 H 2.929407 4.249295 5.271605 5.283643 4.287654 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262537 9.057902 8.684972 7.412163 6.426446 42 H 11.924953 12.924543 12.757689 11.549904 10.427110 43 H 11.052806 12.215042 12.322643 11.275967 10.010497 44 H 7.097357 8.255522 8.567670 7.788486 6.551783 45 H 5.418700 6.521401 6.821672 6.100854 4.908232 46 H 6.437713 7.422972 7.300837 6.143235 4.914351 47 H 6.771936 7.925514 8.078727 7.113232 5.803310 48 H 7.827886 8.929389 8.929062 7.816117 6.534958 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649031 5.638965 6.474512 7.246092 7.254674 33 H 3.121882 3.604815 4.014634 4.035512 3.598847 34 H 3.194433 3.608131 4.993255 5.875259 5.633194 35 H 2.758630 4.036917 4.994001 5.048545 4.095296 36 H 7.295114 8.312034 9.598533 10.022271 9.203343 37 H 8.338228 9.149178 10.518461 11.160997 10.515033 38 H 10.059383 10.641806 12.027396 12.854202 12.386084 39 H 8.155152 8.195949 9.481294 10.612247 10.588792 40 H 5.896983 6.131470 7.471928 8.478037 8.316507 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974614 4.910841 4.965857 4.034613 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320582 3.653289 4.737907 5.443983 5.226280 47 H 4.006247 4.726047 5.640882 5.962966 5.409420 48 H 2.663621 3.188243 3.928236 4.239076 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506819 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951915 4.910489 0.000000 35 H 2.824021 7.117038 4.795808 3.492951 0.000000 36 H 7.843570 8.688679 8.556273 5.241774 5.201964 37 H 9.137493 8.315106 9.275449 5.649709 6.813029 38 H 11.038950 9.057778 10.896034 7.036251 8.940054 39 H 9.446142 7.324187 9.455363 5.024241 8.080818 40 H 7.124805 6.403504 7.536301 2.762063 5.623163 41 H 3.368415 5.283111 4.149022 3.165930 4.518272 42 H 3.389596 8.032556 4.802500 6.928983 6.056091 43 H 2.135099 8.047864 4.125999 6.554352 4.566538 44 H 2.794041 5.150831 2.702175 3.633597 2.572182 45 H 4.099030 4.582079 3.798093 2.546472 3.019068 46 H 4.247928 7.379906 6.214277 2.662284 3.061599 47 H 4.429267 8.570763 6.827301 3.900317 2.516915 48 H 3.068386 7.874462 5.718096 3.756731 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309151 0.000000 38 H 4.710869 2.459147 0.000000 39 H 6.298199 4.957104 4.301407 0.000000 40 H 4.758649 4.297479 4.956860 2.475169 0.000000 41 H 8.213061 8.815032 10.103624 7.350894 5.444915 42 H 11.085365 12.244307 13.926233 11.589034 9.497604 43 H 9.711228 11.158581 13.134062 11.550438 9.235033 44 H 6.035339 7.109110 9.065099 8.302737 6.104950 45 H 4.819074 5.519190 7.341723 6.673089 4.592410 46 H 5.809593 6.874462 8.449165 6.369756 4.033475 47 H 5.372389 6.959675 8.856034 7.531695 5.145090 48 H 6.701134 8.108008 9.919666 8.081816 5.695776 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514083 0.000000 45 H 4.563385 7.190071 6.074725 1.773867 0.000000 46 H 3.492367 6.400426 6.061847 4.762900 4.395575 47 H 4.894386 6.878349 5.989845 4.918714 4.817701 48 H 3.550525 5.137171 4.551638 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213599986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2371 2262. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 3501 3353. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000073 -0.000001040 -0.000000788 2 9 -0.000000006 -0.000000237 -0.000000127 3 9 0.000000976 0.000001366 0.000000547 4 8 0.000000198 0.000000212 0.000000296 5 7 -0.000000572 0.000000279 0.000000349 6 7 -0.000000739 0.000000472 0.000001060 7 7 -0.000001079 0.000000881 0.000001240 8 7 0.000000163 -0.000000341 -0.000000361 9 7 -0.000000238 -0.000000046 0.000000072 10 6 -0.000000810 0.000000498 0.000000809 11 6 -0.000000576 0.000000579 0.000000830 12 6 -0.000000532 -0.000000165 0.000000200 13 6 0.000000074 0.000000129 -0.000000013 14 6 0.000000281 -0.000000215 -0.000000364 15 6 0.000000842 -0.000000114 -0.000000602 16 6 0.000000055 -0.000000522 -0.000000585 17 6 -0.000000290 -0.000001087 -0.000000677 18 6 -0.000000199 -0.000000651 -0.000000476 19 6 -0.000000212 -0.000000321 0.000000018 20 6 -0.000000166 -0.000000557 -0.000000285 21 6 -0.000000433 -0.000000808 -0.000000387 22 6 -0.000000462 -0.000000682 -0.000000286 23 6 -0.000000246 -0.000000243 -0.000000155 24 6 0.000000107 -0.000000054 -0.000000126 25 6 0.000000161 -0.000000204 -0.000000188 26 6 0.000000236 0.000000400 0.000000116 27 6 0.000000573 0.000000752 0.000000240 28 6 0.000000661 0.000000990 0.000000447 29 6 0.000000618 0.000000847 0.000000287 30 6 0.000000412 0.000000408 0.000000073 31 6 0.000000192 0.000000166 0.000000071 32 1 -0.000001049 0.000000851 0.000001283 33 1 -0.000000627 0.000000431 0.000000756 34 1 0.000000238 0.000000200 -0.000000020 35 1 0.000000154 -0.000000494 -0.000000483 36 1 -0.000000319 -0.000001356 -0.000000901 37 1 -0.000000592 -0.000001100 -0.000000561 38 1 -0.000000649 -0.000000903 -0.000000354 39 1 0.000000273 0.000000244 0.000000062 40 1 0.000000302 0.000000059 -0.000000191 41 1 0.000000610 0.000000894 0.000000353 42 1 0.000000755 0.000001006 0.000000381 43 1 0.000000302 0.000000265 0.000000047 44 1 -0.000000517 -0.000000224 0.000000090 45 1 -0.000000587 -0.000000252 0.000000160 46 1 0.000000927 0.000000046 -0.000000475 47 1 0.000000913 -0.000000385 -0.000000849 48 1 0.000000952 0.000000029 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001366 RMS 0.000000561 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 0.000000042 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -4.41D-11 DEPred=-1.58D-11 R= 2.80D+00 Trust test= 2.80D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.31293534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 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D121 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.314368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972964 6.685673 2 9 0 -2.018489 10.802728 2.800189 3 9 0 2.366575 9.395217 -0.054847 4 8 0 1.083377 8.432578 4.455566 5 7 0 1.115333 11.190449 5.099052 6 7 0 2.097018 10.918152 5.982100 7 7 0 2.730052 12.575643 4.579133 8 7 0 -0.484682 7.382122 6.489047 9 7 0 3.758512 4.215868 11.982160 10 6 0 3.039213 11.773536 5.629293 11 6 0 1.511149 12.175288 4.271202 12 6 0 -0.112705 10.433346 5.106644 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349038 8.335054 4.371638 15 6 0 -1.352174 7.108867 3.451824 16 6 0 -1.469124 7.889810 5.802130 17 6 0 -2.181895 7.279902 8.045554 18 6 0 -0.861541 7.036548 7.767930 19 6 0 2.977801 4.698291 11.269392 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111899 6.374185 10.061047 22 6 0 0.817382 5.800579 10.912230 23 6 0 2.015282 5.290114 10.393831 24 6 0 2.267860 5.364718 9.018328 25 6 0 1.329324 5.937641 8.175090 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173931 9.306747 1.963451 28 6 0 1.281480 9.742302 0.651785 29 6 0 0.308409 10.522353 0.047122 30 6 0 -0.810995 10.873872 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982968 11.823860 6.155266 33 1 0 0.886141 12.564627 3.479443 34 1 0 0.931539 8.013624 5.323169 35 1 0 -2.212459 8.963229 4.133947 36 1 0 -2.731947 7.071856 8.951962 37 1 0 -1.024017 6.787108 10.479758 38 1 0 0.627641 5.752013 11.979096 39 1 0 3.196199 4.971157 8.618310 40 1 0 1.519944 5.990343 7.109039 41 1 0 1.954613 8.701580 2.407150 42 1 0 0.428275 10.844593 -0.981049 43 1 0 -1.604696 11.481727 0.373491 44 1 0 -0.937380 11.088955 4.820664 45 1 0 -0.265811 10.108330 6.137468 46 1 0 -0.463409 6.500619 3.634179 47 1 0 -2.239519 6.496785 3.633177 48 1 0 -1.354680 7.415216 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898401 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430688 3.905885 5.599209 2.832128 0.000000 6 N 5.895805 5.203391 6.231911 3.088017 1.348193 7 N 7.617024 5.371827 5.632140 4.460022 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358381 9 N 9.345095 12.691299 13.177734 9.032531 10.149303 10 C 7.181373 5.875938 6.198249 4.045359 2.079052 11 C 6.595168 4.062776 5.212988 3.771585 1.346074 12 C 4.082157 3.014662 5.819409 2.420245 1.442685 13 C 4.030379 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714196 3.809621 5.599395 2.948155 5.045915 16 C 1.736539 4.218831 7.161216 2.936510 4.250642 17 C 1.714008 6.320669 9.527834 4.987853 5.903047 18 C 2.541483 6.340433 8.785208 4.086974 5.318442 19 C 8.186118 11.573870 12.274897 7.997623 9.148224 20 C 3.980877 7.626934 9.489135 4.766858 6.027178 21 C 4.697982 8.715913 10.844389 6.089917 7.023097 22 C 6.071661 9.943282 11.644663 6.977584 7.933001 23 C 6.761598 10.213893 11.231658 6.782811 7.978630 24 C 6.292321 9.306449 9.928604 5.624373 7.115349 25 C 4.977392 7.985392 8.986800 4.485539 6.090960 26 C 5.255758 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642538 3.658383 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827122 3.615584 2.348804 4.939849 5.159406 30 C 6.910543 2.342822 3.606040 4.791377 4.727198 31 C 5.590319 1.354131 4.064713 3.680789 3.696746 32 H 7.958653 6.951024 6.861234 4.774662 3.120917 33 H 6.794831 3.464470 4.972731 4.250358 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190020 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051929 6.827099 37 H 4.422244 8.722956 11.369971 6.590870 7.274492 38 H 6.770292 10.805742 12.693014 7.999790 8.783475 39 H 7.118045 9.749396 9.771604 5.811532 7.442767 40 H 4.918925 7.365171 7.976917 3.632633 5.589711 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860999 4.504017 2.591438 5.983624 6.128565 43 H 7.348246 2.553650 4.506439 5.760762 5.460250 44 H 4.157623 2.309338 6.128252 3.357542 2.073989 45 H 3.482604 3.832949 6.766295 2.730796 2.038835 46 H 4.209661 4.649941 5.476898 2.607621 5.160696 47 H 3.466770 4.391340 6.574079 3.932589 5.952672 48 H 4.608273 3.474729 4.879400 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407457 6.399605 0.000000 9 N 9.147781 11.213758 7.629165 0.000000 10 C 1.320563 1.357126 5.695746 9.899225 0.000000 11 C 2.202454 1.319406 5.645938 11.307603 2.083457 12 C 2.425765 3.598468 3.370367 10.045700 3.464658 13 C 3.299296 4.400739 2.971882 10.016486 4.284943 14 C 4.597965 5.887667 2.477622 10.048623 5.715033 15 C 5.727990 6.915276 3.170478 10.356408 6.766445 16 C 4.681945 6.409823 1.303353 8.889253 5.953008 17 C 5.983627 8.011752 2.305145 7.757165 7.300070 18 C 5.197028 7.331407 1.377311 6.860092 6.498361 19 C 8.210841 10.337970 6.484091 1.162016 9.048402 20 C 5.583645 7.822406 2.460840 5.391210 6.796489 21 C 6.493439 8.751351 3.730159 4.830020 7.663089 22 C 7.220332 9.469314 4.874546 3.508034 8.277812 23 C 7.151563 9.348825 5.086615 2.591457 8.110735 24 C 6.331548 8.480420 4.247784 3.510869 7.290644 25 C 5.495821 7.678282 2.867034 4.833140 6.592607 26 C 4.047793 4.375078 4.429344 11.356322 4.673516 27 C 4.426991 4.466430 5.190009 11.531333 4.796115 28 C 5.519056 5.054725 6.539373 12.847356 5.656069 29 C 6.211258 5.533487 7.210301 13.932699 6.339036 30 C 5.947877 5.455640 6.688419 13.798168 6.246259 31 C 4.934770 4.898437 5.362025 12.575457 5.464411 32 H 2.099310 2.149225 6.308751 9.585646 1.081598 33 H 3.231160 2.146963 6.147783 12.257590 3.143788 34 H 3.198251 4.959865 1.940038 8.170489 4.321220 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850764 8.902064 3.348495 7.711344 8.151822 37 H 6.858229 9.078411 4.070713 5.633921 8.056135 38 H 8.050592 10.283069 5.833966 3.487421 9.077137 39 H 6.597314 8.623251 4.888292 3.493157 7.431772 40 H 5.087859 7.157581 2.517929 5.648651 6.159801 41 H 4.208769 4.508568 4.934877 10.726438 4.582082 42 H 7.160696 6.261817 8.283993 14.935705 7.167744 43 H 6.743648 6.137925 7.447229 14.707750 7.019579 44 H 3.253563 3.964674 4.090116 10.980790 4.115315 45 H 2.502580 4.182253 2.757485 9.223704 3.735550 46 H 5.619885 6.927990 2.987937 9.629823 6.637205 47 H 6.623554 7.908476 3.466882 10.530170 7.726163 48 H 6.082402 6.931893 4.177892 11.320037 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200633 4.781522 4.814410 3.912116 4.671192 18 C 6.653075 4.379661 4.269475 3.668593 4.344504 19 C 10.345589 8.967807 8.932333 8.917769 9.256021 20 C 7.362033 5.360786 5.283602 4.931353 5.474615 21 C 8.355201 6.404912 6.529017 6.143688 6.764604 22 C 9.231548 7.485481 7.596215 7.341409 7.878848 23 C 9.227478 7.676947 7.631445 7.540366 7.927110 24 C 8.336167 6.830766 6.599273 6.595194 6.865324 25 C 7.360818 5.630823 5.342892 5.233303 5.556207 26 C 3.298548 2.513518 1.523521 2.534445 2.996441 27 C 3.697020 3.578312 2.531584 3.620624 3.664305 28 C 4.367190 4.718798 3.806458 4.768362 4.659542 29 C 4.692721 5.077796 4.349494 5.121800 5.099159 30 C 4.379333 4.391188 3.847978 4.419978 4.640407 31 C 3.689188 3.108520 2.562030 3.122544 3.617475 32 H 3.127792 4.450581 5.212156 6.616901 7.616002 33 H 1.081251 2.861439 3.567828 4.866346 5.897129 34 H 4.331516 2.644312 1.922165 2.491939 3.088019 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121478 5.739906 5.873736 4.948482 5.670684 37 H 8.602658 6.557126 6.819674 6.309589 7.042945 38 H 10.072273 8.348269 8.559037 8.273620 8.858617 39 H 8.581157 7.288083 6.941283 7.071719 7.207640 40 H 6.804921 5.139592 4.623197 4.606745 4.782821 41 H 3.967114 3.815767 2.721549 3.861044 3.816139 42 H 5.525352 6.125503 5.433292 6.173158 6.064323 43 H 5.038022 5.072265 4.697019 5.094319 5.353673 44 H 2.734469 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042065 4.213963 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799761 24 C 5.539412 4.941107 3.761870 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300166 6.765642 27 C 4.871232 7.236134 6.556593 10.540035 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573432 8.982762 8.551636 12.922255 9.550058 30 C 5.866976 8.208796 7.960307 12.737009 9.094014 31 C 4.524782 6.846640 6.606909 11.493845 7.764301 32 H 6.732515 7.888363 6.999164 8.828271 7.084303 33 H 5.726785 7.628272 7.211461 11.266659 8.067328 34 H 2.451106 4.200381 3.185384 7.108881 3.792866 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937838 37 H 4.826415 2.740234 2.728119 4.582709 2.161615 38 H 6.864512 5.069585 4.647754 2.671565 3.407098 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778168 6.913799 42 H 7.638218 10.049854 9.628576 13.940962 10.620976 43 H 6.510789 8.766359 8.659655 13.628461 9.868002 44 H 3.388297 5.143697 5.011400 9.887129 6.131575 45 H 2.546026 3.913077 3.528334 8.131801 4.476684 46 H 2.764295 4.797989 4.187317 8.566609 5.081692 47 H 2.690424 4.481703 4.391623 9.421613 5.574944 48 H 3.434131 5.704594 5.400960 10.235583 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037585 9.080592 9.038036 7.930074 6.717735 27 C 8.707717 9.617743 9.376167 8.155217 7.068201 28 C 10.090586 11.001331 10.736289 9.493958 8.430768 29 C 10.847241 11.857688 11.719390 10.532008 9.387529 30 C 10.325614 11.435607 11.459813 10.366941 9.134068 31 C 8.970761 10.104154 10.188848 9.147720 7.883563 32 H 7.856336 8.302382 8.032873 7.270435 6.765285 33 H 9.090389 10.050045 10.099617 9.188422 8.134031 34 H 5.120939 6.012338 5.856929 4.738846 3.549844 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271601 5.283635 4.287645 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394928 2.143868 1.084241 41 H 8.262528 9.057896 8.684978 7.412183 6.426466 42 H 11.924941 12.924534 12.757693 11.549920 10.427126 43 H 11.052790 12.215029 12.322643 11.275979 10.010510 44 H 7.097330 8.255500 8.567669 7.788507 6.551805 45 H 5.418671 6.521378 6.821672 6.100877 4.908259 46 H 6.437715 7.422972 7.300830 6.143221 4.914337 47 H 6.771950 7.925526 8.078727 7.113220 5.803297 48 H 7.827887 8.929390 8.929056 7.816108 6.534948 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649025 5.638959 6.474505 7.246083 7.254665 33 H 3.121894 3.604835 4.014655 4.035527 3.598854 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203339 37 H 8.338202 9.149155 10.518438 11.160972 10.515006 38 H 10.059364 10.641791 12.027381 12.854184 12.386065 39 H 8.155178 8.195978 9.481324 10.612275 10.588817 40 H 5.897014 6.131503 7.471960 8.478066 8.316533 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320588 3.653295 4.737913 5.443989 5.226286 47 H 4.006246 4.726045 5.640879 5.962962 5.409417 48 H 2.663620 3.188237 3.928231 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951919 4.910501 0.000000 35 H 2.824019 7.117039 4.795807 3.492953 0.000000 36 H 7.843566 8.688678 8.556259 5.241774 5.201964 37 H 9.137465 8.315046 9.275390 5.649686 6.813019 38 H 11.038930 9.057734 10.895992 7.036235 8.940047 39 H 9.446166 7.324284 9.455428 5.024266 8.080825 40 H 7.124832 6.403600 7.536371 2.762104 5.623171 41 H 3.368415 5.283107 4.149045 3.165932 4.518271 42 H 3.389596 8.032547 4.802515 6.928985 6.056087 43 H 2.135099 8.047854 4.126000 6.554353 4.566535 44 H 2.794039 5.150831 2.702168 3.633597 2.572182 45 H 4.099030 4.582082 3.798090 2.546473 3.019072 46 H 4.247933 7.379907 6.214292 2.662283 3.061599 47 H 4.429265 8.570764 6.827305 3.900318 2.516913 48 H 3.068388 7.874456 5.718104 3.756727 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309171 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758636 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815012 10.103611 7.350926 5.444952 42 H 11.085362 12.244282 13.926216 11.589062 9.497632 43 H 9.711222 11.158552 13.134041 11.550462 9.235057 44 H 6.035327 7.109061 9.065064 8.302773 6.104994 45 H 4.819064 5.519137 7.341687 6.673128 4.592460 46 H 5.809595 6.874468 8.449168 6.369737 4.033450 47 H 5.372399 6.959699 8.856052 7.531675 5.145062 48 H 6.701140 8.108013 9.919668 8.081803 5.695761 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190072 6.074724 1.773867 0.000000 46 H 3.492371 6.400433 6.061853 4.762900 4.395575 47 H 4.894385 6.878345 5.989842 4.918711 4.817703 48 H 3.550517 5.137170 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211200836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000022 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1281 220. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000122 -0.000001094 -0.000000751 2 9 -0.000000086 -0.000000183 -0.000000163 3 9 0.000000908 0.000001395 0.000000594 4 8 0.000000269 0.000000467 0.000000017 5 7 -0.000000746 0.000000198 0.000000783 6 7 -0.000000722 0.000000295 0.000000468 7 7 -0.000000672 0.000000651 0.000001110 8 7 0.000000063 -0.000000380 -0.000000423 9 7 -0.000000298 -0.000000121 0.000000045 10 6 -0.000000973 0.000000908 0.000001236 11 6 -0.000000760 0.000000420 0.000000806 12 6 -0.000000325 0.000000039 0.000000209 13 6 0.000000106 0.000000053 0.000000055 14 6 0.000000300 -0.000000327 -0.000000399 15 6 0.000000763 -0.000000151 -0.000000554 16 6 0.000000113 -0.000000520 -0.000000397 17 6 -0.000000255 -0.000001028 -0.000000747 18 6 -0.000000070 -0.000000664 -0.000000491 19 6 -0.000000209 -0.000000108 -0.000000030 20 6 -0.000000100 -0.000000560 -0.000000379 21 6 -0.000000406 -0.000000831 -0.000000430 22 6 -0.000000445 -0.000000730 -0.000000336 23 6 -0.000000177 -0.000000366 -0.000000107 24 6 0.000000075 -0.000000028 -0.000000021 25 6 0.000000056 -0.000000111 -0.000000210 26 6 0.000000332 0.000000308 0.000000124 27 6 0.000000511 0.000000764 0.000000345 28 6 0.000000740 0.000000994 0.000000305 29 6 0.000000633 0.000000797 0.000000331 30 6 0.000000363 0.000000415 0.000000142 31 6 0.000000259 0.000000193 -0.000000042 32 1 -0.000001021 0.000000850 0.000001274 33 1 -0.000000684 0.000000473 0.000000686 34 1 0.000000104 0.000000156 0.000000106 35 1 0.000000176 -0.000000455 -0.000000468 36 1 -0.000000385 -0.000001332 -0.000000877 37 1 -0.000000620 -0.000001146 -0.000000555 38 1 -0.000000661 -0.000000933 -0.000000369 39 1 0.000000267 0.000000280 0.000000066 40 1 0.000000330 0.000000058 -0.000000111 41 1 0.000000605 0.000000887 0.000000397 42 1 0.000000767 0.000001013 0.000000377 43 1 0.000000306 0.000000271 0.000000034 44 1 -0.000000561 -0.000000251 0.000000149 45 1 -0.000000544 -0.000000261 0.000000085 46 1 0.000000924 0.000000085 -0.000000483 47 1 0.000000935 -0.000000407 -0.000000869 48 1 0.000000940 0.000000017 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000035 Search for a local minimum. Step number 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= 4.18D-11 DEPred=-1.31D-11 R=-3.18D+00 Trust test=-3.18D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.03630377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-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 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 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2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 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-3.12461 D102 0.01295 -0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 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 0.000018 0.000004 NO Predicted change in Energy=-6.769201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972962 6.685675 2 9 0 -2.018490 10.802732 2.800187 3 9 0 2.366571 9.395208 -0.054847 4 8 0 1.083372 8.432578 4.455565 5 7 0 1.115338 11.190446 5.099051 6 7 0 2.097019 10.918148 5.982103 7 7 0 2.730069 12.575626 4.579128 8 7 0 -0.484684 7.382127 6.489049 9 7 0 3.758519 4.215878 11.982158 10 6 0 3.039219 11.773525 5.629295 11 6 0 1.511164 12.175276 4.271195 12 6 0 -0.112703 10.433348 5.106643 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349043 8.335059 4.371641 15 6 0 -1.352184 7.108872 3.451827 16 6 0 -1.469128 7.889814 5.802132 17 6 0 -2.181898 7.279898 8.045554 18 6 0 -0.861543 7.036549 7.767931 19 6 0 2.977807 4.698300 11.269391 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111912 6.374157 10.061044 22 6 0 0.817371 5.800554 10.912226 23 6 0 2.015286 5.290121 10.393830 24 6 0 2.267876 5.364754 9.018332 25 6 0 1.329338 5.937674 8.175094 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173927 9.306743 1.963451 28 6 0 1.281478 9.742297 0.651785 29 6 0 0.308409 10.522349 0.047121 30 6 0 -0.810995 10.873872 0.793770 31 6 0 -0.916157 10.437339 2.103753 32 1 0 3.982973 11.823846 6.155272 33 1 0 0.886161 12.564613 3.479430 34 1 0 0.931534 8.013624 5.323169 35 1 0 -2.212462 8.963236 4.133952 36 1 0 -2.731951 7.071851 8.951962 37 1 0 -1.024043 6.787053 10.479754 38 1 0 0.627619 5.751963 11.979089 39 1 0 3.196227 4.971218 8.618316 40 1 0 1.519969 5.990398 7.109046 41 1 0 1.954608 8.701575 2.407151 42 1 0 0.428275 10.844588 -0.981051 43 1 0 -1.604694 11.481729 0.373489 44 1 0 -0.937375 11.088961 4.820663 45 1 0 -0.265810 10.108334 6.137467 46 1 0 -0.463419 6.500624 3.634177 47 1 0 -2.239529 6.496790 3.633183 48 1 0 -1.354696 7.415221 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430695 3.905890 5.599208 2.832125 0.000000 6 N 5.895808 5.203395 6.231915 3.088018 1.348193 7 N 7.617032 5.371833 5.632132 4.460013 2.190068 8 N 2.554162 5.259353 7.416517 2.774402 4.358378 9 N 9.345096 12.691299 13.177727 9.032529 10.149294 10 C 7.181378 5.875943 6.198251 4.045356 2.079053 11 C 6.595177 4.062781 5.212978 3.771576 1.346074 12 C 4.082165 3.014664 5.819408 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714191 3.809619 5.599396 2.948156 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250642 17 C 1.714008 6.320675 9.527833 4.987853 5.903052 18 C 2.541483 6.340437 8.785207 4.086974 5.318443 19 C 8.186119 11.573871 12.274890 7.997620 9.148215 20 C 3.980877 7.626937 9.489132 4.766857 6.027176 21 C 4.697981 8.715925 10.844394 6.089925 7.023115 22 C 6.071661 9.943293 11.644666 6.977591 7.933015 23 C 6.761599 10.213895 11.231652 6.782808 7.978623 24 C 6.292323 9.306442 9.928589 5.624361 7.115321 25 C 4.977393 7.985384 8.986786 4.485525 6.090931 26 C 5.255761 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642536 3.658382 28 C 7.585750 4.077983 1.340607 4.027823 4.680055 29 C 7.827125 3.615584 2.348804 4.939848 5.159407 30 C 6.910549 2.342822 3.606040 4.791376 4.727200 31 C 5.590325 1.354131 4.064713 3.680789 3.696749 32 H 7.958656 6.951030 6.861240 4.774661 3.120917 33 H 6.794843 3.464475 4.972711 4.250347 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190017 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229995 10.607333 6.051929 6.827106 37 H 4.422243 8.722978 11.369984 6.590887 7.274529 38 H 6.770291 10.805758 12.693022 7.999801 8.783501 39 H 7.118047 9.749382 9.771580 5.811511 7.442722 40 H 4.918929 7.365155 7.976894 3.632605 5.589660 41 H 6.558010 4.511634 2.590806 2.242189 3.761007 42 H 8.861003 4.504017 2.591438 5.983623 6.128566 43 H 7.348253 2.553650 4.506439 5.760762 5.460253 44 H 4.157634 2.309341 6.128251 3.357542 2.073989 45 H 3.482612 3.832951 6.766294 2.730796 2.038834 46 H 4.209658 4.649938 5.476893 2.607621 5.160694 47 H 3.466761 4.391341 6.574082 3.932589 5.952672 48 H 4.608267 3.474724 4.879405 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407451 6.399598 0.000000 9 N 9.147768 11.213739 7.629165 0.000000 10 C 1.320563 1.357126 5.695740 9.899207 0.000000 11 C 2.202454 1.319406 5.645933 11.307589 2.083457 12 C 2.425764 3.598468 3.370366 10.045697 3.464658 13 C 3.299298 4.400736 2.971881 10.016484 4.284943 14 C 4.597964 5.887665 2.477623 10.048623 5.715032 15 C 5.727991 6.915272 3.170480 10.356412 6.766445 16 C 4.681943 6.409822 1.303353 8.889253 5.953006 17 C 5.983629 8.011757 2.305145 7.757166 7.300072 18 C 5.197025 7.331405 1.377311 6.860092 6.498358 19 C 8.210828 10.337952 6.484091 1.162016 9.048384 20 C 5.583639 7.822399 2.460840 5.391211 6.796481 21 C 6.493457 8.751370 3.730162 4.830020 7.663107 22 C 7.220345 9.469326 4.874548 3.508034 8.277823 23 C 7.151552 9.348811 5.086616 2.591456 8.110719 24 C 6.331513 8.480379 4.247783 3.510869 7.290603 25 C 5.495785 7.678243 2.867031 4.833140 6.592567 26 C 4.047797 4.375076 4.429343 11.356319 4.673519 27 C 4.426995 4.466423 5.190007 11.531328 4.796118 28 C 5.519060 5.054720 6.539372 12.847350 5.656072 29 C 6.211263 5.533486 7.210300 13.932694 6.339041 30 C 5.947882 5.455642 6.688420 13.798165 6.246265 31 C 4.934775 4.898439 5.362025 12.575455 5.464416 32 H 2.099310 2.149225 6.308743 9.585623 1.081598 33 H 3.231160 2.146964 6.147779 12.257578 3.143788 34 H 3.198250 4.959857 1.940036 8.170488 4.321216 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850766 8.902071 3.348495 7.711347 8.151825 37 H 6.858267 9.078453 4.070718 5.633920 8.056175 38 H 8.050617 10.283097 5.833969 3.487421 9.077164 39 H 6.597261 8.623187 4.888289 3.493157 7.431708 40 H 5.087800 7.157517 2.517924 5.648651 6.159736 41 H 4.208771 4.508558 4.934874 10.726432 4.582082 42 H 7.160701 6.261816 8.283992 14.935700 7.167749 43 H 6.743653 6.137930 7.447230 14.707748 7.019586 44 H 3.253562 3.964676 4.090117 10.980788 4.115315 45 H 2.502578 4.182253 2.757484 9.223702 3.735548 46 H 5.619885 6.927982 2.987942 9.629830 6.637203 47 H 6.623554 7.908473 3.466882 10.530172 7.726162 48 H 6.082407 6.931893 4.177894 11.320042 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200640 4.781529 4.814412 3.912116 4.671189 18 C 6.653075 4.379665 4.269476 3.668593 4.344504 19 C 10.345577 8.967804 8.932331 8.917769 9.256025 20 C 7.362029 5.360788 5.283602 4.931353 5.474616 21 C 8.355220 6.404930 6.529027 6.143691 6.764601 22 C 9.231561 7.485494 7.596223 7.341412 7.878847 23 C 9.227468 7.676945 7.631443 7.540367 7.927113 24 C 8.336134 6.830748 6.599262 6.595192 6.865331 25 C 7.360785 5.630805 5.342880 5.233301 5.556214 26 C 3.298543 2.513518 1.523521 2.534446 2.996441 27 C 3.697011 3.578311 2.531584 3.620625 3.664306 28 C 4.367181 4.718798 3.806458 4.768363 4.659543 29 C 4.692716 5.077796 4.349494 5.121802 5.099158 30 C 4.379333 4.391189 3.847979 4.419980 4.640407 31 C 3.689189 3.108521 2.562031 3.122545 3.617474 32 H 3.127793 4.450581 5.212157 6.616900 7.616003 33 H 1.081251 2.861440 3.567821 4.866344 5.897123 34 H 4.331508 2.644311 1.922164 2.491938 3.088020 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121487 5.739913 5.873739 4.948482 5.670680 37 H 8.602698 6.557159 6.819693 6.309595 7.042940 38 H 10.072300 8.348291 8.559049 8.273624 8.858613 39 H 8.581104 7.288055 6.941264 7.071715 7.207650 40 H 6.804865 5.139557 4.623173 4.606740 4.782834 41 H 3.967102 3.815766 2.721548 3.861044 3.816140 42 H 5.525347 6.125503 5.433292 6.173160 6.064323 43 H 5.038025 5.072266 4.697020 5.094321 5.353672 44 H 2.734473 1.091648 2.187360 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042056 4.213962 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756628 29 C 6.573434 8.982764 8.551637 12.922251 9.550057 30 C 5.866978 8.208800 7.960309 12.737006 9.094015 31 C 4.524784 6.846644 6.606911 11.493844 7.764302 32 H 6.732512 7.888363 6.999158 8.828249 7.084293 33 H 5.726786 7.628282 7.211463 11.266648 8.067326 34 H 2.451104 4.200380 3.185383 7.108879 3.792865 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280205 9.778161 6.913795 42 H 7.638220 10.049856 9.628576 13.940957 10.620975 43 H 6.510791 8.766364 8.659658 13.628460 9.868003 44 H 3.388300 5.143706 5.011405 9.887127 6.131578 45 H 2.546027 3.913085 3.528338 8.131799 4.476686 46 H 2.764296 4.797988 4.187319 8.566615 5.081696 47 H 2.690423 4.481696 4.391620 9.421615 5.574943 48 H 3.434131 5.704591 5.400961 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080599 9.038034 7.930063 6.717723 27 C 8.707724 9.617748 9.376163 8.155204 7.068188 28 C 10.090593 11.001336 10.736284 9.493944 8.430754 29 C 10.847249 11.857694 11.719387 10.531995 9.387517 30 C 10.325624 11.435615 11.459812 10.366930 9.134057 31 C 8.970772 10.104163 10.188847 9.147710 7.883553 32 H 7.856351 8.302392 8.032854 7.270388 6.765240 33 H 9.090409 10.050059 10.099608 9.188392 8.134001 34 H 5.120946 6.012344 5.856927 4.738835 3.549830 35 H 6.800446 8.070158 8.399507 7.541862 6.166782 36 H 2.929410 4.249296 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057899 8.684973 7.412167 6.426451 42 H 11.924949 12.924539 12.757689 11.549908 10.427114 43 H 11.052801 12.215037 12.322642 11.275970 10.010501 44 H 7.097348 8.255515 8.567669 7.788492 6.551789 45 H 5.418691 6.521393 6.821671 6.100860 4.908240 46 H 6.437714 7.422973 7.300836 6.143232 4.914348 47 H 6.771941 7.925519 8.078728 7.113229 5.803307 48 H 7.827887 8.929390 8.929061 7.816115 6.534955 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638963 6.474511 7.246090 7.254672 33 H 3.121885 3.604819 4.014639 4.035515 3.598849 34 H 3.194434 3.608132 4.993255 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048545 4.095296 36 H 7.295114 8.312034 9.598533 10.022271 9.203343 37 H 8.338220 9.149170 10.518454 11.160989 10.515025 38 H 10.059376 10.641801 12.027390 12.854195 12.386078 39 H 8.155159 8.195957 9.481302 10.612254 10.588799 40 H 5.896992 6.131479 7.471937 8.478045 8.316514 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974614 4.910841 4.965856 4.034613 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320583 3.653290 4.737908 5.443984 5.226281 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188242 3.928235 4.239075 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951915 4.910492 0.000000 35 H 2.824021 7.117038 4.795808 3.492952 0.000000 36 H 7.843570 8.688678 8.556271 5.241774 5.201964 37 H 9.137484 8.315085 9.275430 5.649701 6.813026 38 H 11.038943 9.057760 10.896020 7.036245 8.940052 39 H 9.446148 7.324212 9.455380 5.024248 8.080820 40 H 7.124813 6.403530 7.536321 2.762075 5.623166 41 H 3.368415 5.283110 4.149027 3.165931 4.518272 42 H 3.389596 8.032554 4.802503 6.928984 6.056090 43 H 2.135099 8.047862 4.125999 6.554352 4.566538 44 H 2.794041 5.150831 2.702173 3.633597 2.572182 45 H 4.099030 4.582080 3.798092 2.546472 3.019069 46 H 4.247929 7.379906 6.214280 2.662284 3.061599 47 H 4.429266 8.570763 6.827302 3.900317 2.516915 48 H 3.068386 7.874461 5.718098 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309158 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815025 10.103619 7.350902 5.444925 42 H 11.085365 12.244299 13.926227 11.589042 9.497611 43 H 9.711227 11.158572 13.134055 11.550445 9.235040 44 H 6.035337 7.109095 9.065088 8.302747 6.104963 45 H 4.819072 5.519173 7.341711 6.673100 4.592425 46 H 5.809593 6.874465 8.449167 6.369751 4.033469 47 H 5.372391 6.959683 8.856040 7.531690 5.145082 48 H 6.701136 8.108010 9.919667 8.081813 5.695772 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514083 0.000000 45 H 4.563385 7.190071 6.074724 1.773867 0.000000 46 H 3.492367 6.400427 6.061848 4.762900 4.395575 47 H 4.894386 6.878348 5.989844 4.918713 4.817702 48 H 3.550523 5.137171 4.551638 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213309474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000013 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2413 590. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000081 -0.000001038 -0.000000799 2 9 -0.000000010 -0.000000230 -0.000000136 3 9 0.000000971 0.000001371 0.000000552 4 8 0.000000227 0.000000268 0.000000237 5 7 -0.000000566 0.000000275 0.000000397 6 7 -0.000000744 0.000000446 0.000000971 7 7 -0.000001003 0.000000777 0.000001198 8 7 0.000000132 -0.000000359 -0.000000357 9 7 -0.000000202 -0.000000094 0.000000110 10 6 -0.000000813 0.000000600 0.000000903 11 6 -0.000000684 0.000000599 0.000000827 12 6 -0.000000486 -0.000000143 0.000000174 13 6 0.000000070 0.000000111 -0.000000007 14 6 0.000000279 -0.000000240 -0.000000377 15 6 0.000000820 -0.000000126 -0.000000587 16 6 0.000000044 -0.000000526 -0.000000560 17 6 -0.000000247 -0.000001060 -0.000000728 18 6 -0.000000162 -0.000000681 -0.000000424 19 6 -0.000000441 -0.000000133 -0.000000197 20 6 -0.000000139 -0.000000552 -0.000000332 21 6 -0.000000417 -0.000000816 -0.000000369 22 6 -0.000000301 -0.000000750 -0.000000340 23 6 -0.000000157 -0.000000314 -0.000000096 24 6 0.000000059 -0.000000064 0.000000045 25 6 0.000000183 -0.000000215 -0.000000170 26 6 0.000000253 0.000000375 0.000000109 27 6 0.000000562 0.000000753 0.000000263 28 6 0.000000674 0.000000988 0.000000441 29 6 0.000000630 0.000000836 0.000000284 30 6 0.000000388 0.000000410 0.000000093 31 6 0.000000190 0.000000175 0.000000061 32 1 -0.000001029 0.000000849 0.000001291 33 1 -0.000000625 0.000000436 0.000000771 34 1 0.000000204 0.000000193 0.000000011 35 1 0.000000161 -0.000000480 -0.000000483 36 1 -0.000000333 -0.000001352 -0.000000876 37 1 -0.000000609 -0.000001093 -0.000000563 38 1 -0.000000663 -0.000000888 -0.000000389 39 1 0.000000220 0.000000263 0.000000056 40 1 0.000000292 0.000000052 -0.000000170 41 1 0.000000605 0.000000899 0.000000357 42 1 0.000000757 0.000001010 0.000000378 43 1 0.000000302 0.000000266 0.000000045 44 1 -0.000000529 -0.000000227 0.000000099 45 1 -0.000000578 -0.000000264 0.000000147 46 1 0.000000925 0.000000055 -0.000000479 47 1 0.000000921 -0.000000389 -0.000000854 48 1 0.000000950 0.000000028 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001371 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000043 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= -9.55D-12 DEPred=-6.77D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.84825133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000029 0.000004 NO Predicted change in Energy=-1.610640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972966 6.685672 2 9 0 -2.018491 10.802724 2.800188 3 9 0 2.366579 9.395223 -0.054845 4 8 0 1.083378 8.432579 4.455566 5 7 0 1.115329 11.190450 5.099053 6 7 0 2.097015 10.918153 5.982099 7 7 0 2.730044 12.575651 4.579138 8 7 0 -0.484681 7.382119 6.489045 9 7 0 3.758510 4.215863 11.982159 10 6 0 3.039208 11.773541 5.629294 11 6 0 1.511141 12.175294 4.271206 12 6 0 -0.112707 10.433345 5.106644 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349037 8.335051 4.371636 15 6 0 -1.352169 7.108864 3.451823 16 6 0 -1.469123 7.889808 5.802128 17 6 0 -2.181893 7.279904 8.045554 18 6 0 -0.861539 7.036548 7.767929 19 6 0 2.977799 4.698287 11.269391 20 6 0 0.125557 6.445499 8.681323 21 6 0 -0.111890 6.374203 10.061048 22 6 0 0.817391 5.800596 10.912232 23 6 0 2.015281 5.290111 10.393830 24 6 0 2.267851 5.364696 9.018325 25 6 0 1.329316 5.937621 8.175086 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173933 9.306750 1.963452 28 6 0 1.281483 9.742306 0.651787 29 6 0 0.308411 10.522355 0.047123 30 6 0 -0.810994 10.873871 0.793772 31 6 0 -0.916155 10.437337 2.103754 32 1 0 3.982963 11.823865 6.155267 33 1 0 0.886131 12.564634 3.479449 34 1 0 0.931541 8.013624 5.323169 35 1 0 -2.212458 8.963224 4.133944 36 1 0 -2.731944 7.071860 8.951963 37 1 0 -1.024000 6.787142 10.479761 38 1 0 0.627657 5.752044 11.979100 39 1 0 3.196182 4.971120 8.618305 40 1 0 1.519929 5.990309 7.109033 41 1 0 1.954616 8.701584 2.407152 42 1 0 0.428277 10.844596 -0.981048 43 1 0 -1.604696 11.481726 0.373491 44 1 0 -0.937383 11.088952 4.820664 45 1 0 -0.265814 10.108328 6.137468 46 1 0 -0.463404 6.500617 3.634180 47 1 0 -2.239513 6.496781 3.633174 48 1 0 -1.354673 7.415212 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898397 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430683 3.905885 5.599208 2.832128 0.000000 6 N 5.895801 5.203390 6.231907 3.088016 1.348193 7 N 7.617018 5.371826 5.632142 4.460025 2.190068 8 N 2.554162 5.259351 7.416520 2.774403 4.358383 9 N 9.345094 12.691299 13.177735 9.032532 10.149306 10 C 7.181369 5.875937 6.198246 4.045359 2.079052 11 C 6.595162 4.062775 5.212992 3.771589 1.346074 12 C 4.082152 3.014662 5.819409 2.420245 1.442685 13 C 4.030377 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714199 3.809622 5.599397 2.948154 5.045915 16 C 1.736539 4.218830 7.161216 2.936510 4.250641 17 C 1.714008 6.320666 9.527834 4.987852 5.903042 18 C 2.541483 6.340431 8.785208 4.086974 5.318441 19 C 8.186117 11.573870 12.274898 7.997623 9.148227 20 C 3.980877 7.626933 9.489135 4.766858 6.027178 21 C 4.697982 8.715906 10.844384 6.089910 7.023084 22 C 6.071661 9.943277 11.644659 6.977579 7.932990 23 C 6.761597 10.213893 11.231659 6.782811 7.978632 24 C 6.292320 9.306454 9.928610 5.624380 7.115364 25 C 4.977391 7.985397 8.986806 4.485547 6.090976 26 C 5.255757 2.374225 3.622611 2.353468 3.021827 27 C 6.417351 3.623484 2.346008 2.642538 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680054 29 C 7.827121 3.615584 2.348804 4.939849 5.159406 30 C 6.910542 2.342822 3.606040 4.791377 4.727197 31 C 5.590317 1.354131 4.064713 3.680789 3.696746 32 H 7.958649 6.951023 6.861230 4.774662 3.120917 33 H 6.794824 3.464470 4.972738 4.250363 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190021 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449671 7.229986 10.607334 6.051927 6.827094 37 H 4.422245 8.722944 11.369961 6.590859 7.274467 38 H 6.770293 10.805734 12.693007 7.999782 8.783457 39 H 7.118044 9.749405 9.771615 5.811544 7.442792 40 H 4.918923 7.365181 7.976929 3.632650 5.589740 41 H 6.558010 4.511634 2.590805 2.242191 3.761010 42 H 8.860998 4.504017 2.591438 5.983624 6.128564 43 H 7.348244 2.553650 4.506439 5.760762 5.460249 44 H 4.157617 2.309338 6.128251 3.357542 2.073989 45 H 3.482598 3.832949 6.766295 2.730796 2.038835 46 H 4.209663 4.649942 5.476901 2.607621 5.160696 47 H 3.466775 4.391340 6.574080 3.932589 5.952672 48 H 4.608276 3.474730 4.879401 3.345545 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407458 6.399608 0.000000 9 N 9.147785 11.213764 7.629164 0.000000 10 C 1.320563 1.357126 5.695749 9.899231 0.000000 11 C 2.202454 1.319406 5.645940 11.307608 2.083457 12 C 2.425765 3.598468 3.370368 10.045701 3.464658 13 C 3.299295 4.400740 2.971882 10.016486 4.284942 14 C 4.597964 5.887668 2.477622 10.048622 5.715033 15 C 5.727988 6.915277 3.170476 10.356405 6.766445 16 C 4.681945 6.409824 1.303353 8.889252 5.953008 17 C 5.983624 8.011747 2.305145 7.757164 7.300066 18 C 5.197027 7.331406 1.377311 6.860091 6.498360 19 C 8.210845 10.337975 6.484090 1.162016 9.048408 20 C 5.583646 7.822407 2.460840 5.391210 6.796490 21 C 6.493425 8.751336 3.730158 4.830020 7.663075 22 C 7.220321 9.469302 4.874545 3.508034 8.277800 23 C 7.151566 9.348830 5.086615 2.591456 8.110739 24 C 6.331566 8.480440 4.247785 3.510868 7.290666 25 C 5.495839 7.678302 2.867035 4.833140 6.592628 26 C 4.047791 4.375079 4.429344 11.356322 4.673515 27 C 4.426988 4.466431 5.190009 11.531333 4.796113 28 C 5.519052 5.054726 6.539373 12.847356 5.656067 29 C 6.211256 5.533488 7.210301 13.932699 6.339034 30 C 5.947875 5.455639 6.688419 13.798168 6.246258 31 C 4.934769 4.898437 5.362025 12.575457 5.464410 32 H 2.099310 2.149225 6.308753 9.585653 1.081598 33 H 3.231160 2.146963 6.147785 12.257594 3.143788 34 H 3.198251 4.959868 1.940039 8.170489 4.321221 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850760 8.902057 3.348495 7.711342 8.151817 37 H 6.858203 9.078383 4.070709 5.633921 8.056107 38 H 8.050572 10.283048 5.833964 3.487421 9.077116 39 H 6.597344 8.623285 4.888294 3.493156 7.431807 40 H 5.087893 7.157617 2.517932 5.648651 6.159838 41 H 4.208765 4.508570 4.934877 10.726439 4.582080 42 H 7.160693 6.261817 8.283993 14.935705 7.167742 43 H 6.743647 6.137924 7.447229 14.707750 7.019578 44 H 3.253564 3.964672 4.090116 10.980791 4.115315 45 H 2.502582 4.182253 2.757486 9.223705 3.735551 46 H 5.619884 6.927993 2.987935 9.629819 6.637205 47 H 6.623554 7.908477 3.466881 10.530168 7.726163 48 H 6.082400 6.931895 4.177890 11.320033 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200628 4.781517 4.814408 3.912116 4.671195 18 C 6.653074 4.379659 4.269474 3.668592 4.344504 19 C 10.345594 8.967808 8.932333 8.917768 9.256018 20 C 7.362033 5.360786 5.283601 4.931353 5.474614 21 C 8.355187 6.404901 6.529010 6.143686 6.764605 22 C 9.231537 7.485472 7.596210 7.341407 7.878848 23 C 9.227481 7.676948 7.631445 7.540365 7.927108 24 C 8.336185 6.830776 6.599279 6.595195 6.865319 25 C 7.360835 5.630835 5.342899 5.233304 5.556202 26 C 3.298550 2.513518 1.523521 2.534446 2.996442 27 C 3.697024 3.578312 2.531584 3.620625 3.664306 28 C 4.367192 4.718798 3.806458 4.768362 4.659544 29 C 4.692722 5.077796 4.349494 5.121801 5.099160 30 C 4.379334 4.391188 3.847978 4.419978 4.640408 31 C 3.689189 3.108519 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212156 6.616901 7.616001 33 H 1.081251 2.861439 3.567831 4.866348 5.897133 34 H 4.331519 2.644312 1.922165 2.491939 3.088018 35 H 4.919494 2.741597 2.168124 1.093890 2.155003 36 H 8.121471 5.739901 5.873734 4.948483 5.670687 37 H 8.602632 6.557106 6.819662 6.309585 7.042948 38 H 10.072254 8.348255 8.559028 8.273617 8.858618 39 H 8.581186 7.288101 6.941293 7.071722 7.207634 40 H 6.804952 5.139614 4.623211 4.606748 4.782813 41 H 3.967118 3.815767 2.721549 3.861045 3.816140 42 H 5.525354 6.125503 5.433292 6.173158 6.064324 43 H 5.038022 5.072265 4.697019 5.094319 5.353674 44 H 2.734467 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042068 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501814 3.716849 1.401822 22 C 5.975459 4.404759 3.772668 2.451532 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236134 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573432 8.982761 8.551636 12.922256 9.550058 30 C 5.866975 8.208794 7.960306 12.737009 9.094014 31 C 4.524782 6.846638 6.606908 11.493845 7.764300 32 H 6.732515 7.888359 6.999163 8.828278 7.084305 33 H 5.726785 7.628267 7.211459 11.266663 8.067328 34 H 2.451106 4.200380 3.185383 7.108881 3.792866 35 H 2.118397 4.258543 4.329308 9.800156 5.699466 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826413 2.740237 2.728118 4.582709 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407097 39 H 6.181801 5.880665 4.631872 2.674020 3.406832 40 H 3.774987 4.030336 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280208 9.778169 6.913799 42 H 7.638218 10.049853 9.628575 13.940963 10.620976 43 H 6.510788 8.766357 8.659654 13.628461 9.868001 44 H 3.388296 5.143692 5.011398 9.887130 6.131574 45 H 2.546025 3.913072 3.528332 8.131802 4.476683 46 H 2.764294 4.797991 4.187316 8.566605 5.081690 47 H 2.690425 4.481707 4.391624 9.421611 5.574944 48 H 3.434131 5.704596 5.400960 10.235580 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037579 9.080587 9.038036 7.930080 6.717742 27 C 8.707711 9.617738 9.376168 8.155223 7.068208 28 C 10.090580 11.001327 10.736289 9.493964 8.430774 29 C 10.847236 11.857683 11.719391 10.532013 9.387535 30 C 10.325608 11.435602 11.459813 10.366946 9.134073 31 C 8.970755 10.104149 10.188848 9.147725 7.883569 32 H 7.856320 8.302369 8.032878 7.270459 6.765307 33 H 9.090376 10.050034 10.099620 9.188438 8.134047 34 H 5.120933 6.012333 5.856929 4.738852 3.549851 35 H 6.800440 8.070154 8.399507 7.541866 6.166788 36 H 2.929417 4.249299 5.271599 5.283632 4.287641 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262523 9.057892 8.684979 7.412189 6.426474 42 H 11.924936 12.924529 12.757693 11.549926 10.427131 43 H 11.052784 12.215024 12.322643 11.275985 10.010515 44 H 7.097319 8.255492 8.567670 7.788517 6.551816 45 H 5.418659 6.521369 6.821673 6.100888 4.908271 46 H 6.437716 7.422972 7.300827 6.143215 4.914330 47 H 6.771956 7.925530 8.078725 7.113213 5.803290 48 H 7.827888 8.929389 8.929054 7.816103 6.534944 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649023 5.638956 6.474501 7.246080 7.254663 33 H 3.121899 3.604842 4.014662 4.035532 3.598857 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338190 9.149145 10.518428 11.160962 10.514995 38 H 10.059356 10.641783 12.027373 12.854176 12.386056 39 H 8.155189 8.195989 9.481335 10.612285 10.588827 40 H 5.897027 6.131517 7.471972 8.478077 8.316545 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034611 45 H 3.459109 4.487517 5.711462 6.131350 5.425713 46 H 3.320589 3.653297 4.737916 5.443992 5.226288 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506810 0.000000 33 H 3.109046 4.159219 0.000000 34 H 4.433170 4.951919 4.910505 0.000000 35 H 2.824018 7.117040 4.795808 3.492954 0.000000 36 H 7.843564 8.688673 8.556252 5.241773 5.201964 37 H 9.137453 8.315017 9.275364 5.649676 6.813014 38 H 11.038921 9.057711 10.895974 7.036228 8.940045 39 H 9.446175 7.324323 9.455455 5.024277 8.080828 40 H 7.124843 6.403639 7.536400 2.762122 5.623175 41 H 3.368415 5.283104 4.149052 3.165933 4.518271 42 H 3.389596 8.032543 4.802520 6.928985 6.056086 43 H 2.135099 8.047852 4.126001 6.554353 4.566534 44 H 2.794039 5.150831 2.702165 3.633598 2.572182 45 H 4.099029 4.582083 3.798089 2.546474 3.019072 46 H 4.247935 7.379907 6.214297 2.662282 3.061599 47 H 4.429265 8.570764 6.827307 3.900318 2.516912 48 H 3.068389 7.874454 5.718108 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309179 0.000000 38 H 4.710880 2.459149 0.000000 39 H 6.298184 4.957104 4.301407 0.000000 40 H 4.758631 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815002 10.103603 7.350937 5.444966 42 H 11.085362 12.244272 13.926208 11.589073 9.497643 43 H 9.711220 11.158541 13.134033 11.550471 9.235068 44 H 6.035322 7.109041 9.065051 8.302790 6.105013 45 H 4.819058 5.519115 7.341673 6.673146 4.592483 46 H 5.809597 6.874471 8.449170 6.369728 4.033439 47 H 5.372404 6.959708 8.856059 7.531664 5.145048 48 H 6.701143 8.108014 9.919669 8.081797 5.695754 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492374 6.400435 6.061855 4.762900 4.395575 47 H 4.894386 6.878346 5.989842 4.918711 4.817703 48 H 3.550517 5.137171 4.551642 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211190027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000138 -0.000001088 -0.000000774 2 9 -0.000000058 -0.000000193 -0.000000194 3 9 0.000000915 0.000001391 0.000000586 4 8 0.000000278 0.000000503 -0.000000018 5 7 -0.000000700 0.000000294 0.000000855 6 7 -0.000000734 0.000000243 0.000000396 7 7 -0.000000686 0.000000726 0.000001019 8 7 0.000000005 -0.000000399 -0.000000353 9 7 -0.000000296 -0.000000134 0.000000050 10 6 -0.000001031 0.000000856 0.000001347 11 6 -0.000000780 0.000000328 0.000000751 12 6 -0.000000335 0.000000066 0.000000217 13 6 0.000000122 0.000000043 0.000000041 14 6 0.000000289 -0.000000344 -0.000000404 15 6 0.000000764 -0.000000152 -0.000000554 16 6 0.000000116 -0.000000507 -0.000000385 17 6 -0.000000172 -0.000001041 -0.000000758 18 6 -0.000000024 -0.000000667 -0.000000498 19 6 -0.000000136 -0.000000132 0.000000034 20 6 -0.000000134 -0.000000539 -0.000000441 21 6 -0.000000399 -0.000000842 -0.000000431 22 6 -0.000000509 -0.000000694 -0.000000320 23 6 -0.000000188 -0.000000367 -0.000000132 24 6 0.000000071 -0.000000023 -0.000000081 25 6 0.000000040 -0.000000089 -0.000000201 26 6 0.000000341 0.000000296 0.000000112 27 6 0.000000502 0.000000762 0.000000367 28 6 0.000000754 0.000000986 0.000000315 29 6 0.000000633 0.000000796 0.000000321 30 6 0.000000335 0.000000421 0.000000174 31 6 0.000000227 0.000000218 -0.000000026 32 1 -0.000000991 0.000000862 0.000001281 33 1 -0.000000661 0.000000470 0.000000710 34 1 0.000000093 0.000000139 0.000000125 35 1 0.000000185 -0.000000445 -0.000000465 36 1 -0.000000409 -0.000001327 -0.000000872 37 1 -0.000000620 -0.000001160 -0.000000551 38 1 -0.000000664 -0.000000943 -0.000000365 39 1 0.000000274 0.000000287 0.000000068 40 1 0.000000339 0.000000057 -0.000000094 41 1 0.000000599 0.000000885 0.000000396 42 1 0.000000770 0.000001016 0.000000366 43 1 0.000000311 0.000000270 0.000000029 44 1 -0.000000561 -0.000000255 0.000000172 45 1 -0.000000529 -0.000000267 0.000000069 46 1 0.000000923 0.000000090 -0.000000484 47 1 0.000000934 -0.000000411 -0.000000869 48 1 0.000000936 0.000000016 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000563 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 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= 4.09D-12 DEPred=-1.61D-11 R=-2.54D-01 Trust test=-2.54D-01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-3.95170460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -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 0.000027 0.000004 NO Predicted change in Energy=-1.491270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972963 6.685675 2 9 0 -2.018490 10.802732 2.800187 3 9 0 2.366573 9.395209 -0.054846 4 8 0 1.083373 8.432578 4.455566 5 7 0 1.115337 11.190446 5.099051 6 7 0 2.097018 10.918148 5.982103 7 7 0 2.730067 12.575627 4.579128 8 7 0 -0.484684 7.382126 6.489049 9 7 0 3.758518 4.215876 11.982158 10 6 0 3.039218 11.773527 5.629295 11 6 0 1.511162 12.175276 4.271195 12 6 0 -0.112704 10.433348 5.106643 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349043 8.335059 4.371641 15 6 0 -1.352184 7.108871 3.451827 16 6 0 -1.469128 7.889814 5.802132 17 6 0 -2.181898 7.279899 8.045555 18 6 0 -0.861543 7.036549 7.767931 19 6 0 2.977806 4.698299 11.269390 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111911 6.374160 10.061044 22 6 0 0.817373 5.800556 10.912226 23 6 0 2.015286 5.290120 10.393830 24 6 0 2.267875 5.364750 9.018331 25 6 0 1.329337 5.937671 8.175093 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173928 9.306743 1.963452 28 6 0 1.281479 9.742298 0.651786 29 6 0 0.308410 10.522350 0.047122 30 6 0 -0.810994 10.873872 0.793770 31 6 0 -0.916156 10.437339 2.103753 32 1 0 3.982971 11.823849 6.155271 33 1 0 0.886159 12.564613 3.479430 34 1 0 0.931534 8.013624 5.323169 35 1 0 -2.212462 8.963236 4.133951 36 1 0 -2.731950 7.071853 8.951963 37 1 0 -1.024039 6.787059 10.479754 38 1 0 0.627622 5.751968 11.979090 39 1 0 3.196224 4.971211 8.618315 40 1 0 1.519966 5.990392 7.109045 41 1 0 1.954608 8.701576 2.407152 42 1 0 0.428276 10.844589 -0.981050 43 1 0 -1.604693 11.481729 0.373488 44 1 0 -0.937376 11.088960 4.820664 45 1 0 -0.265810 10.108333 6.137468 46 1 0 -0.463418 6.500624 3.634177 47 1 0 -2.239527 6.496789 3.633183 48 1 0 -1.354695 7.415220 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430694 3.905890 5.599207 2.832125 0.000000 6 N 5.895808 5.203395 6.231914 3.088017 1.348193 7 N 7.617030 5.371832 5.632131 4.460014 2.190068 8 N 2.554162 5.259354 7.416517 2.774402 4.358378 9 N 9.345096 12.691300 13.177726 9.032529 10.149295 10 C 7.181377 5.875943 6.198250 4.045357 2.079053 11 C 6.595176 4.062781 5.212977 3.771576 1.346074 12 C 4.082164 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714192 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250642 17 C 1.714008 6.320675 9.527833 4.987853 5.903051 18 C 2.541483 6.340437 8.785206 4.086974 5.318443 19 C 8.186118 11.573871 12.274889 7.997620 9.148216 20 C 3.980877 7.626937 9.489131 4.766857 6.027176 21 C 4.697981 8.715925 10.844392 6.089924 7.023114 22 C 6.071661 9.943292 11.644665 6.977590 7.933013 23 C 6.761599 10.213895 11.231651 6.782809 7.978624 24 C 6.292323 9.306443 9.928589 5.624362 7.115324 25 C 4.977393 7.985385 8.986786 4.485526 6.090934 26 C 5.255761 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642536 3.658381 28 C 7.585750 4.077983 1.340607 4.027823 4.680054 29 C 7.827125 3.615584 2.348804 4.939847 5.159407 30 C 6.910549 2.342822 3.606040 4.791376 4.727200 31 C 5.590325 1.354131 4.064713 3.680789 3.696749 32 H 7.958655 6.951029 6.861238 4.774661 3.120917 33 H 6.794842 3.464474 4.972711 4.250347 2.136359 34 H 4.125039 4.779874 5.735081 0.975353 3.190017 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229995 10.607333 6.051929 6.827105 37 H 4.422243 8.722976 11.369982 6.590885 7.274525 38 H 6.770291 10.805757 12.693020 7.999800 8.783498 39 H 7.118047 9.749384 9.771581 5.811513 7.442727 40 H 4.918928 7.365157 7.976895 3.632608 5.589666 41 H 6.558009 4.511634 2.590806 2.242189 3.761007 42 H 8.861003 4.504017 2.591438 5.983623 6.128565 43 H 7.348253 2.553650 4.506439 5.760762 5.460253 44 H 4.157632 2.309342 6.128252 3.357542 2.073989 45 H 3.482611 3.832952 6.766294 2.730795 2.038834 46 H 4.209659 4.649938 5.476893 2.607621 5.160693 47 H 3.466762 4.391342 6.574082 3.932589 5.952672 48 H 4.608268 3.474724 4.879406 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407452 6.399599 0.000000 9 N 9.147770 11.213742 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899210 0.000000 11 C 2.202454 1.319406 5.645934 11.307591 2.083457 12 C 2.425764 3.598468 3.370367 10.045697 3.464658 13 C 3.299298 4.400736 2.971881 10.016484 4.284943 14 C 4.597964 5.887665 2.477623 10.048623 5.715032 15 C 5.727991 6.915272 3.170480 10.356411 6.766446 16 C 4.681943 6.409822 1.303353 8.889253 5.953006 17 C 5.983628 8.011756 2.305145 7.757166 7.300072 18 C 5.197026 7.331406 1.377311 6.860092 6.498358 19 C 8.210830 10.337954 6.484091 1.162016 9.048387 20 C 5.583640 7.822400 2.460840 5.391210 6.796483 21 C 6.493455 8.751368 3.730162 4.830019 7.663105 22 C 7.220344 9.469325 4.874548 3.508034 8.277822 23 C 7.151554 9.348812 5.086616 2.591456 8.110721 24 C 6.331517 8.480383 4.247783 3.510869 7.290608 25 C 5.495789 7.678247 2.867031 4.833140 6.592572 26 C 4.047796 4.375075 4.429343 11.356319 4.673519 27 C 4.426994 4.466423 5.190007 11.531327 4.796117 28 C 5.519059 5.054719 6.539372 12.847350 5.656071 29 C 6.211262 5.533484 7.210300 13.932694 6.339039 30 C 5.947881 5.455640 6.688420 13.798165 6.246264 31 C 4.934774 4.898439 5.362026 12.575456 5.464415 32 H 2.099310 2.149225 6.308744 9.585627 1.081598 33 H 3.231160 2.146964 6.147779 12.257579 3.143788 34 H 3.198251 4.959858 1.940036 8.170488 4.321217 35 H 5.080252 6.138089 3.321386 10.944605 6.141167 36 H 6.850766 8.902070 3.348495 7.711347 8.151825 37 H 6.858263 9.078449 4.070717 5.633920 8.056171 38 H 8.050615 10.283095 5.833969 3.487421 9.077161 39 H 6.597267 8.623194 4.888289 3.493157 7.431715 40 H 5.087806 7.157524 2.517924 5.648651 6.159744 41 H 4.208770 4.508557 4.934874 10.726431 4.582081 42 H 7.160699 6.261814 8.283992 14.935699 7.167748 43 H 6.743652 6.137928 7.447230 14.707749 7.019584 44 H 3.253562 3.964676 4.090117 10.980788 4.115315 45 H 2.502578 4.182253 2.757484 9.223702 3.735548 46 H 5.619885 6.927982 2.987941 9.629829 6.637203 47 H 6.623554 7.908473 3.466881 10.530171 7.726162 48 H 6.082407 6.931893 4.177894 11.320041 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200639 4.781528 4.814412 3.912116 4.671189 18 C 6.653075 4.379664 4.269476 3.668593 4.344504 19 C 10.345578 8.967804 8.932331 8.917769 9.256024 20 C 7.362029 5.360788 5.283602 4.931353 5.474616 21 C 8.355219 6.404928 6.529026 6.143690 6.764601 22 C 9.231560 7.485493 7.596222 7.341411 7.878847 23 C 9.227469 7.676945 7.631443 7.540366 7.927113 24 C 8.336138 6.830750 6.599263 6.595192 6.865330 25 C 7.360789 5.630807 5.342881 5.233301 5.556213 26 C 3.298543 2.513518 1.523521 2.534446 2.996441 27 C 3.697010 3.578311 2.531584 3.620625 3.664306 28 C 4.367180 4.718798 3.806458 4.768363 4.659543 29 C 4.692715 5.077796 4.349494 5.121802 5.099159 30 C 4.379331 4.391189 3.847979 4.419980 4.640407 31 C 3.689188 3.108521 2.562031 3.122545 3.617475 32 H 3.127793 4.450581 5.212157 6.616900 7.616003 33 H 1.081251 2.861440 3.567821 4.866343 5.897123 34 H 4.331509 2.644311 1.922164 2.491938 3.088019 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121485 5.739912 5.873738 4.948482 5.670681 37 H 8.602694 6.557156 6.819691 6.309595 7.042940 38 H 10.072298 8.348289 8.559048 8.273623 8.858613 39 H 8.581110 7.288058 6.941266 7.071716 7.207649 40 H 6.804871 5.139561 4.623176 4.606740 4.782832 41 H 3.967102 3.815765 2.721547 3.861044 3.816140 42 H 5.525346 6.125503 5.433292 6.173160 6.064324 43 H 5.038023 5.072267 4.697020 5.094321 5.353673 44 H 2.734473 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042056 4.213962 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556592 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756627 29 C 6.573434 8.982764 8.551637 12.922251 9.550057 30 C 5.866978 8.208800 7.960309 12.737006 9.094015 31 C 4.524785 6.846644 6.606911 11.493844 7.764302 32 H 6.732512 7.888362 6.999159 8.828252 7.084295 33 H 5.726785 7.628280 7.211463 11.266649 8.067327 34 H 2.451104 4.200380 3.185382 7.108879 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593830 2.150249 41 H 4.889460 7.136065 6.280205 9.778161 6.913794 42 H 7.638220 10.049856 9.628576 13.940957 10.620975 43 H 6.510791 8.766364 8.659658 13.628460 9.868004 44 H 3.388300 5.143705 5.011404 9.887127 6.131577 45 H 2.546027 3.913084 3.528338 8.131799 4.476686 46 H 2.764296 4.797989 4.187319 8.566614 5.081695 47 H 2.690423 4.481696 4.391620 9.421613 5.574942 48 H 3.434131 5.704591 5.400961 10.235587 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037593 9.080598 9.038034 7.930064 6.717725 27 C 8.707722 9.617746 9.376163 8.155204 7.068189 28 C 10.090591 11.001335 10.736284 9.493945 8.430755 29 C 10.847248 11.857693 11.719387 10.531996 9.387518 30 C 10.325623 11.435614 11.459812 10.366931 9.134058 31 C 8.970771 10.104162 10.188847 9.147711 7.883555 32 H 7.856350 8.302391 8.032857 7.270394 6.765246 33 H 9.090407 10.050058 10.099609 9.188395 8.134004 34 H 5.120945 6.012343 5.856927 4.738836 3.549831 35 H 6.800445 8.070158 8.399507 7.541862 6.166783 36 H 2.929410 4.249297 5.271604 5.283640 4.287650 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057898 8.684972 7.412168 6.426452 42 H 11.924948 12.924538 12.757689 11.549909 10.427115 43 H 11.052801 12.215037 12.322643 11.275971 10.010502 44 H 7.097346 8.255513 8.567669 7.788493 6.551791 45 H 5.418689 6.521392 6.821671 6.100862 4.908242 46 H 6.437715 7.422972 7.300836 6.143231 4.914347 47 H 6.771941 7.925519 8.078727 7.113227 5.803305 48 H 7.827886 8.929390 8.929060 7.816114 6.534955 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638962 6.474509 7.246088 7.254671 33 H 3.121884 3.604819 4.014638 4.035514 3.598847 34 H 3.194433 3.608131 4.993255 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048545 4.095296 36 H 7.295113 8.312034 9.598533 10.022271 9.203343 37 H 8.338218 9.149168 10.518452 11.160988 10.515023 38 H 10.059375 10.641799 12.027389 12.854194 12.386076 39 H 8.155161 8.195958 9.481303 10.612256 10.588801 40 H 5.896994 6.131481 7.471939 8.478046 8.316516 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320583 3.653290 4.737908 5.443984 5.226281 47 H 4.006247 4.726047 5.640882 5.962966 5.409420 48 H 2.663621 3.188242 3.928235 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506817 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951917 4.910492 0.000000 35 H 2.824021 7.117038 4.795807 3.492951 0.000000 36 H 7.843570 8.688678 8.556269 5.241774 5.201964 37 H 9.137483 8.315081 9.275426 5.649699 6.813025 38 H 11.038942 9.057757 10.896017 7.036244 8.940051 39 H 9.446150 7.324220 9.455384 5.024250 8.080820 40 H 7.124815 6.403538 7.536326 2.762078 5.623166 41 H 3.368415 5.283109 4.149027 3.165930 4.518271 42 H 3.389596 8.032552 4.802502 6.928983 6.056090 43 H 2.135099 8.047860 4.125998 6.554352 4.566538 44 H 2.794041 5.150831 2.702173 3.633597 2.572182 45 H 4.099031 4.582080 3.798092 2.546472 3.019069 46 H 4.247929 7.379906 6.214279 2.662283 3.061599 47 H 4.429267 8.570763 6.827301 3.900316 2.516915 48 H 3.068387 7.874461 5.718097 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309159 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815023 10.103617 7.350903 5.444927 42 H 11.085365 12.244297 13.926225 11.589043 9.497613 43 H 9.711227 11.158571 13.134054 11.550446 9.235042 44 H 6.035336 7.109091 9.065085 8.302750 6.104967 45 H 4.819071 5.519169 7.341709 6.673103 4.592429 46 H 5.809594 6.874465 8.449167 6.369750 4.033467 47 H 5.372392 6.959684 8.856041 7.531687 5.145079 48 H 6.701136 8.108010 9.919667 8.081812 5.695771 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514084 0.000000 45 H 4.563385 7.190071 6.074725 1.773866 0.000000 46 H 3.492367 6.400427 6.061848 4.762900 4.395575 47 H 4.894386 6.878349 5.989845 4.918713 4.817702 48 H 3.550524 5.137172 4.551639 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213544536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1980 115. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2751. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2449 1406. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000133 -0.000001006 -0.000000833 2 9 0.000000033 -0.000000245 -0.000000137 3 9 0.000000987 0.000001365 0.000000540 4 8 0.000000215 0.000000228 0.000000296 5 7 -0.000000469 0.000000283 0.000000295 6 7 -0.000000794 0.000000550 0.000001063 7 7 -0.000001063 0.000000846 0.000001108 8 7 0.000000093 -0.000000364 -0.000000254 9 7 -0.000000201 -0.000000074 0.000000103 10 6 -0.000000781 0.000000436 0.000000930 11 6 -0.000000731 0.000000617 0.000000886 12 6 -0.000000515 -0.000000190 0.000000161 13 6 0.000000074 0.000000147 -0.000000006 14 6 0.000000265 -0.000000222 -0.000000380 15 6 0.000000840 -0.000000131 -0.000000598 16 6 0.000000082 -0.000000549 -0.000000568 17 6 -0.000000174 -0.000001091 -0.000000708 18 6 -0.000000100 -0.000000689 -0.000000485 19 6 -0.000000300 -0.000000260 -0.000000051 20 6 -0.000000163 -0.000000539 -0.000000355 21 6 -0.000000420 -0.000000809 -0.000000449 22 6 -0.000000412 -0.000000703 -0.000000295 23 6 -0.000000211 -0.000000258 -0.000000177 24 6 0.000000055 -0.000000036 -0.000000104 25 6 0.000000138 -0.000000201 -0.000000134 26 6 0.000000242 0.000000378 0.000000096 27 6 0.000000569 0.000000752 0.000000253 28 6 0.000000663 0.000000976 0.000000477 29 6 0.000000626 0.000000846 0.000000265 30 6 0.000000390 0.000000412 0.000000087 31 6 0.000000146 0.000000169 0.000000108 32 1 -0.000001010 0.000000860 0.000001292 33 1 -0.000000596 0.000000428 0.000000793 34 1 0.000000218 0.000000211 -0.000000019 35 1 0.000000155 -0.000000482 -0.000000486 36 1 -0.000000345 -0.000001355 -0.000000867 37 1 -0.000000613 -0.000001106 -0.000000552 38 1 -0.000000660 -0.000000909 -0.000000352 39 1 0.000000252 0.000000264 0.000000070 40 1 0.000000301 0.000000061 -0.000000149 41 1 0.000000601 0.000000906 0.000000346 42 1 0.000000756 0.000001011 0.000000374 43 1 0.000000304 0.000000266 0.000000045 44 1 -0.000000516 -0.000000226 0.000000092 45 1 -0.000000581 -0.000000265 0.000000137 46 1 0.000000917 0.000000055 -0.000000479 47 1 0.000000911 -0.000000390 -0.000000850 48 1 0.000000949 0.000000030 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001365 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000039 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= -5.73D-11 DEPred=-1.49D-11 R= 3.84D+00 Trust test= 3.84D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.54422618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 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0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.455753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972966 6.685673 2 9 0 -2.018490 10.802726 2.800188 3 9 0 2.366576 9.395218 -0.054846 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115332 11.190450 5.099053 6 7 0 2.097016 10.918153 5.982101 7 7 0 2.730051 12.575644 4.579134 8 7 0 -0.484682 7.382121 6.489046 9 7 0 3.758512 4.215866 11.982159 10 6 0 3.039211 11.773537 5.629294 11 6 0 1.511148 12.175289 4.271203 12 6 0 -0.112706 10.433346 5.106643 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349038 8.335054 4.371637 15 6 0 -1.352173 7.108866 3.451824 16 6 0 -1.469124 7.889810 5.802129 17 6 0 -2.181894 7.279903 8.045554 18 6 0 -0.861540 7.036549 7.767930 19 6 0 2.977800 4.698289 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111897 6.374188 10.061047 22 6 0 0.817384 5.800582 10.912230 23 6 0 2.015282 5.290113 10.393830 24 6 0 2.267858 5.364713 9.018328 25 6 0 1.329323 5.937637 8.175089 26 6 0 0.056487 9.651384 2.723854 27 6 0 1.173931 9.306747 1.963451 28 6 0 1.281481 9.742303 0.651786 29 6 0 0.308410 10.522353 0.047122 30 6 0 -0.810995 10.873871 0.793771 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982966 11.823861 6.155268 33 1 0 0.886140 12.564628 3.479443 34 1 0 0.931539 8.013624 5.323169 35 1 0 -2.212459 8.963228 4.133946 36 1 0 -2.731946 7.071859 8.951963 37 1 0 -1.024013 6.787114 10.479759 38 1 0 0.627644 5.752019 11.979097 39 1 0 3.196195 4.971149 8.618309 40 1 0 1.519941 5.990336 7.109037 41 1 0 1.954614 8.701581 2.407151 42 1 0 0.428275 10.844593 -0.981049 43 1 0 -1.604696 11.481726 0.373490 44 1 0 -0.937381 11.088955 4.820663 45 1 0 -0.265812 10.108330 6.137468 46 1 0 -0.463407 6.500619 3.634179 47 1 0 -2.239517 6.496783 3.633177 48 1 0 -1.354679 7.415214 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430686 3.905886 5.599209 2.832127 0.000000 6 N 5.895802 5.203391 6.231912 3.088017 1.348193 7 N 7.617021 5.371827 5.632139 4.460021 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358382 9 N 9.345095 12.691299 13.177734 9.032531 10.149304 10 C 7.181371 5.875939 6.198249 4.045358 2.079052 11 C 6.595166 4.062777 5.212988 3.771585 1.346074 12 C 4.082155 3.014662 5.819409 2.420245 1.442685 13 C 4.030378 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714197 3.809621 5.599396 2.948155 5.045916 16 C 1.736539 4.218831 7.161216 2.936510 4.250641 17 C 1.714008 6.320668 9.527834 4.987852 5.903045 18 C 2.541483 6.340433 8.785208 4.086974 5.318442 19 C 8.186117 11.573870 12.274897 7.997623 9.148225 20 C 3.980877 7.626934 9.489135 4.766858 6.027178 21 C 4.697982 8.715912 10.844388 6.089915 7.023094 22 C 6.071661 9.943282 11.644662 6.977583 7.932999 23 C 6.761598 10.213894 11.231658 6.782811 7.978631 24 C 6.292321 9.306451 9.928605 5.624375 7.115352 25 C 4.977392 7.985393 8.986801 4.485541 6.090963 26 C 5.255758 2.374225 3.622611 2.353468 3.021828 27 C 6.417352 3.623484 2.346008 2.642538 3.658383 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939849 5.159407 30 C 6.910543 2.342822 3.606040 4.791377 4.727198 31 C 5.590319 1.354131 4.064713 3.680789 3.696747 32 H 7.958651 6.951025 6.861234 4.774662 3.120917 33 H 6.794829 3.464471 4.972730 4.250358 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190020 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827097 37 H 4.422244 8.722954 11.369969 6.590868 7.274486 38 H 6.770292 10.805741 12.693012 7.999788 8.783472 39 H 7.118045 9.749399 9.771606 5.811534 7.442773 40 H 4.918925 7.365174 7.976919 3.632637 5.589717 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860999 4.504017 2.591438 5.983624 6.128565 43 H 7.348246 2.553650 4.506439 5.760762 5.460250 44 H 4.157621 2.309338 6.128252 3.357542 2.073989 45 H 3.482602 3.832949 6.766295 2.730796 2.038835 46 H 4.209662 4.649941 5.476899 2.607621 5.160696 47 H 3.466771 4.391340 6.574080 3.932589 5.952672 48 H 4.608273 3.474729 4.879401 3.345547 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407457 6.399605 0.000000 9 N 9.147782 11.213759 7.629164 0.000000 10 C 1.320563 1.357126 5.695746 9.899226 0.000000 11 C 2.202454 1.319406 5.645939 11.307604 2.083457 12 C 2.425765 3.598468 3.370368 10.045701 3.464658 13 C 3.299297 4.400739 2.971882 10.016486 4.284943 14 C 4.597965 5.887667 2.477622 10.048622 5.715033 15 C 5.727990 6.915276 3.170477 10.356407 6.766445 16 C 4.681944 6.409823 1.303353 8.889252 5.953007 17 C 5.983625 8.011750 2.305145 7.757165 7.300068 18 C 5.197027 7.331406 1.377311 6.860092 6.498360 19 C 8.210842 10.337970 6.484091 1.162016 9.048403 20 C 5.583645 7.822405 2.460840 5.391210 6.796489 21 C 6.493436 8.751348 3.730159 4.830020 7.663086 22 C 7.220330 9.469311 4.874546 3.508034 8.277808 23 C 7.151564 9.348826 5.086615 2.591456 8.110735 24 C 6.331552 8.480423 4.247785 3.510868 7.290648 25 C 5.495824 7.678285 2.867034 4.833140 6.592611 26 C 4.047793 4.375078 4.429344 11.356322 4.673517 27 C 4.426992 4.466429 5.190009 11.531333 4.796116 28 C 5.519056 5.054725 6.539373 12.847356 5.656069 29 C 6.211259 5.533487 7.210301 13.932699 6.339036 30 C 5.947878 5.455640 6.688420 13.798168 6.246260 31 C 4.934771 4.898437 5.362025 12.575457 5.464412 32 H 2.099310 2.149225 6.308750 9.585647 1.081598 33 H 3.231160 2.146963 6.147783 12.257591 3.143788 34 H 3.198252 4.959864 1.940038 8.170489 4.321220 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850761 8.902061 3.348495 7.711344 8.151819 37 H 6.858223 9.078405 4.070712 5.633921 8.056128 38 H 8.050587 10.283065 5.833966 3.487421 9.077132 39 H 6.597321 8.623257 4.888292 3.493156 7.431779 40 H 5.087866 7.157587 2.517929 5.648651 6.159808 41 H 4.208769 4.508567 4.934877 10.726438 4.582082 42 H 7.160696 6.261817 8.283993 14.935705 7.167745 43 H 6.743649 6.137926 7.447229 14.707751 7.019580 44 H 3.253563 3.964674 4.090117 10.980791 4.115315 45 H 2.502580 4.182253 2.757485 9.223705 3.735550 46 H 5.619885 6.927990 2.987937 9.629822 6.637205 47 H 6.623554 7.908476 3.466881 10.530168 7.726163 48 H 6.082403 6.931894 4.177891 11.320036 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200631 4.781520 4.814409 3.912116 4.671193 18 C 6.653074 4.379661 4.269475 3.668593 4.344504 19 C 10.345590 8.967807 8.932333 8.917768 9.256020 20 C 7.362033 5.360787 5.283602 4.931353 5.474614 21 C 8.355198 6.404911 6.529016 6.143687 6.764603 22 C 9.231546 7.485480 7.596214 7.341409 7.878847 23 C 9.227479 7.676948 7.631445 7.540366 7.927109 24 C 8.336171 6.830769 6.599274 6.595194 6.865322 25 C 7.360821 5.630826 5.342893 5.233303 5.556206 26 C 3.298548 2.513518 1.523521 2.534446 2.996441 27 C 3.697021 3.578312 2.531584 3.620624 3.664306 28 C 4.367190 4.718798 3.806458 4.768362 4.659543 29 C 4.692721 5.077796 4.349494 5.121801 5.099159 30 C 4.379334 4.391188 3.847978 4.419979 4.640408 31 C 3.689189 3.108520 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212156 6.616901 7.616002 33 H 1.081251 2.861439 3.567828 4.866346 5.897130 34 H 4.331516 2.644312 1.922165 2.491939 3.088018 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121475 5.739904 5.873736 4.948482 5.670685 37 H 8.602653 6.557123 6.819672 6.309588 7.042945 38 H 10.072269 8.348267 8.559035 8.273619 8.858616 39 H 8.581163 7.288088 6.941285 7.071720 7.207638 40 H 6.804927 5.139597 4.623200 4.606745 4.782819 41 H 3.967114 3.815767 2.721549 3.861044 3.816140 42 H 5.525352 6.125503 5.433292 6.173159 6.064324 43 H 5.038023 5.072265 4.697019 5.094320 5.353673 44 H 2.734469 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042065 4.213963 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236134 6.556593 10.540035 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573433 8.982761 8.551636 12.922255 9.550058 30 C 5.866976 8.208795 7.960307 12.737009 9.094014 31 C 4.524782 6.846640 6.606909 11.493846 7.764301 32 H 6.732514 7.888360 6.999162 8.828272 7.084302 33 H 5.726785 7.628271 7.211461 11.266660 8.067328 34 H 2.451105 4.200380 3.185383 7.108881 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937838 37 H 4.826415 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778168 6.913798 42 H 7.638219 10.049854 9.628575 13.940962 10.620976 43 H 6.510789 8.766358 8.659655 13.628461 9.868002 44 H 3.388297 5.143696 5.011400 9.887130 6.131575 45 H 2.546025 3.913076 3.528334 8.131802 4.476684 46 H 2.764295 4.797990 4.187317 8.566608 5.081691 47 H 2.690424 4.481704 4.391623 9.421611 5.574943 48 H 3.434131 5.704595 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037584 9.080591 9.038036 7.930076 6.717737 27 C 8.707716 9.617742 9.376167 8.155218 7.068203 28 C 10.090585 11.001330 10.736289 9.493959 8.430769 29 C 10.847240 11.857687 11.719391 10.532009 9.387530 30 C 10.325613 11.435606 11.459814 10.366942 9.134069 31 C 8.970760 10.104154 10.188848 9.147721 7.883565 32 H 7.856331 8.302378 8.032873 7.270440 6.765289 33 H 9.090387 10.050043 10.099618 9.188425 8.134034 34 H 5.120937 6.012337 5.856929 4.738848 3.549845 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262527 9.057895 8.684978 7.412184 6.426468 42 H 11.924940 12.924533 12.757693 11.549922 10.427127 43 H 11.052789 12.215028 12.322643 11.275981 10.010511 44 H 7.097328 8.255499 8.567670 7.788510 6.551808 45 H 5.418670 6.521377 6.821673 6.100880 4.908262 46 H 6.437715 7.422971 7.300829 6.143220 4.914335 47 H 6.771951 7.925526 8.078725 7.113218 5.803295 48 H 7.827887 8.929389 8.929056 7.816107 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638959 6.474505 7.246083 7.254666 33 H 3.121895 3.604835 4.014655 4.035528 3.598855 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203339 37 H 8.338200 9.149153 10.518436 11.160970 10.515004 38 H 10.059363 10.641789 12.027379 12.854183 12.386063 39 H 8.155180 8.195981 9.481326 10.612277 10.588819 40 H 5.897017 6.131506 7.471962 8.478068 8.316536 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320588 3.653295 4.737913 5.443990 5.226286 47 H 4.006246 4.726046 5.640879 5.962963 5.409418 48 H 2.663620 3.188238 3.928232 4.239075 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951918 4.910501 0.000000 35 H 2.824019 7.117039 4.795808 3.492953 0.000000 36 H 7.843565 8.688674 8.556257 5.241774 5.201964 37 H 9.137463 8.315039 9.275385 5.649684 6.813018 38 H 11.038928 9.057728 10.895989 7.036234 8.940047 39 H 9.446168 7.324291 9.455434 5.024269 8.080826 40 H 7.124834 6.403607 7.536377 2.762108 5.623172 41 H 3.368415 5.283107 4.149045 3.165932 4.518271 42 H 3.389596 8.032547 4.802515 6.928984 6.056087 43 H 2.135099 8.047855 4.126001 6.554353 4.566535 44 H 2.794039 5.150831 2.702168 3.633598 2.572182 45 H 4.099030 4.582082 3.798090 2.546473 3.019071 46 H 4.247933 7.379907 6.214292 2.662282 3.061599 47 H 4.429265 8.570764 6.827306 3.900318 2.516913 48 H 3.068388 7.874456 5.718105 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309172 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815010 10.103609 7.350928 5.444955 42 H 11.085362 12.244280 13.926214 11.589064 9.497634 43 H 9.711221 11.158550 13.134040 11.550464 9.235060 44 H 6.035326 7.109057 9.065062 8.302777 6.104998 45 H 4.819062 5.519133 7.341685 6.673133 4.592466 46 H 5.809596 6.874468 8.449168 6.369735 4.033448 47 H 5.372400 6.959700 8.856053 7.531671 5.145058 48 H 6.701141 8.108013 9.919668 8.081801 5.695759 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492372 6.400433 6.061853 4.762900 4.395575 47 H 4.894385 6.878346 5.989842 4.918711 4.817702 48 H 3.550518 5.137170 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211440824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3110 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000074 -0.000001104 -0.000000726 2 9 -0.000000094 -0.000000187 -0.000000157 3 9 0.000000910 0.000001393 0.000000592 4 8 0.000000266 0.000000444 0.000000031 5 7 -0.000000833 0.000000276 0.000000815 6 7 -0.000000668 0.000000233 0.000000504 7 7 -0.000000772 0.000000747 0.000001232 8 7 0.000000104 -0.000000377 -0.000000471 9 7 -0.000000308 -0.000000103 0.000000034 10 6 -0.000000963 0.000000888 0.000001121 11 6 -0.000000582 0.000000337 0.000000699 12 6 -0.000000372 0.000000021 0.000000229 13 6 0.000000114 0.000000068 0.000000035 14 6 0.000000294 -0.000000322 -0.000000389 15 6 0.000000775 -0.000000134 -0.000000558 16 6 0.000000083 -0.000000507 -0.000000433 17 6 -0.000000308 -0.000001038 -0.000000732 18 6 -0.000000137 -0.000000637 -0.000000463 19 6 -0.000000159 -0.000000160 0.000000016 20 6 -0.000000121 -0.000000559 -0.000000352 21 6 -0.000000415 -0.000000836 -0.000000389 22 6 -0.000000479 -0.000000711 -0.000000328 23 6 -0.000000193 -0.000000352 -0.000000096 24 6 0.000000102 -0.000000040 -0.000000045 25 6 0.000000080 -0.000000116 -0.000000234 26 6 0.000000314 0.000000323 0.000000134 27 6 0.000000520 0.000000760 0.000000325 28 6 0.000000727 0.000001003 0.000000304 29 6 0.000000627 0.000000800 0.000000339 30 6 0.000000379 0.000000408 0.000000129 31 6 0.000000270 0.000000200 -0.000000048 32 1 -0.000001047 0.000000849 0.000001270 33 1 -0.000000689 0.000000465 0.000000682 34 1 0.000000125 0.000000145 0.000000109 35 1 0.000000175 -0.000000457 -0.000000467 36 1 -0.000000367 -0.000001332 -0.000000898 37 1 -0.000000609 -0.000001146 -0.000000560 38 1 -0.000000660 -0.000000933 -0.000000369 39 1 0.000000282 0.000000275 0.000000059 40 1 0.000000330 0.000000064 -0.000000140 41 1 0.000000613 0.000000881 0.000000398 42 1 0.000000765 0.000001010 0.000000383 43 1 0.000000308 0.000000269 0.000000036 44 1 -0.000000561 -0.000000238 0.000000146 45 1 -0.000000551 -0.000000266 0.000000112 46 1 0.000000929 0.000000078 -0.000000480 47 1 0.000000933 -0.000000404 -0.000000865 48 1 0.000000940 0.000000019 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 RMS 0.000000561 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 0.000000035 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= 3.05D-11 DEPred=-7.46D-12 R=-4.09D+00 Trust test=-4.09D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.25290025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00000 -0.00000 3.11787 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13879 -0.00000 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0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.857820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972963 6.685675 2 9 0 -2.018490 10.802731 2.800187 3 9 0 2.366573 9.395210 -0.054846 4 8 0 1.083373 8.432578 4.455566 5 7 0 1.115337 11.190446 5.099051 6 7 0 2.097018 10.918149 5.982102 7 7 0 2.730066 12.575629 4.579128 8 7 0 -0.484684 7.382126 6.489049 9 7 0 3.758518 4.215876 11.982158 10 6 0 3.039218 11.773528 5.629295 11 6 0 1.511162 12.175277 4.271195 12 6 0 -0.112704 10.433348 5.106643 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349042 8.335058 4.371640 15 6 0 -1.352183 7.108871 3.451827 16 6 0 -1.469128 7.889814 5.802132 17 6 0 -2.181898 7.279899 8.045554 18 6 0 -0.861543 7.036549 7.767931 19 6 0 2.977806 4.698298 11.269390 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111910 6.374161 10.061044 22 6 0 0.817373 5.800557 10.912227 23 6 0 2.015285 5.290119 10.393830 24 6 0 2.267874 5.364748 9.018331 25 6 0 1.329336 5.937669 8.175093 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173928 9.306743 1.963452 28 6 0 1.281479 9.742298 0.651785 29 6 0 0.308410 10.522350 0.047122 30 6 0 -0.810994 10.873872 0.793771 31 6 0 -0.916156 10.437339 2.103753 32 1 0 3.982971 11.823850 6.155271 33 1 0 0.886158 12.564614 3.479430 34 1 0 0.931534 8.013624 5.323169 35 1 0 -2.212462 8.963235 4.133951 36 1 0 -2.731950 7.071853 8.951963 37 1 0 -1.024038 6.787061 10.479755 38 1 0 0.627623 5.751970 11.979090 39 1 0 3.196222 4.971208 8.618315 40 1 0 1.519965 5.990389 7.109045 41 1 0 1.954609 8.701576 2.407152 42 1 0 0.428276 10.844589 -0.981050 43 1 0 -1.604694 11.481729 0.373489 44 1 0 -0.937377 11.088960 4.820664 45 1 0 -0.265810 10.108333 6.137468 46 1 0 -0.463417 6.500624 3.634177 47 1 0 -2.239527 6.496789 3.633183 48 1 0 -1.354694 7.415220 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430694 3.905889 5.599207 2.832125 0.000000 6 N 5.895808 5.203394 6.231914 3.088017 1.348193 7 N 7.617030 5.371831 5.632132 4.460015 2.190068 8 N 2.554162 5.259354 7.416517 2.774402 4.358379 9 N 9.345096 12.691299 13.177726 9.032528 10.149295 10 C 7.181377 5.875943 6.198250 4.045357 2.079053 11 C 6.595175 4.062780 5.212977 3.771576 1.346074 12 C 4.082163 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714192 3.809620 5.599396 2.948156 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250642 17 C 1.714008 6.320674 9.527833 4.987853 5.903051 18 C 2.541483 6.340437 8.785206 4.086974 5.318443 19 C 8.186118 11.573871 12.274889 7.997620 9.148216 20 C 3.980877 7.626937 9.489132 4.766857 6.027176 21 C 4.697982 8.715924 10.844392 6.089924 7.023113 22 C 6.071661 9.943292 11.644665 6.977590 7.933013 23 C 6.761599 10.213895 11.231652 6.782809 7.978624 24 C 6.292323 9.306443 9.928590 5.624362 7.115325 25 C 4.977393 7.985385 8.986787 4.485527 6.090935 26 C 5.255761 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642536 3.658381 28 C 7.585749 4.077983 1.340607 4.027823 4.680055 29 C 7.827125 3.615584 2.348804 4.939847 5.159407 30 C 6.910548 2.342822 3.606040 4.791376 4.727199 31 C 5.590324 1.354131 4.064713 3.680789 3.696748 32 H 7.958655 6.951029 6.861238 4.774662 3.120917 33 H 6.794841 3.464474 4.972711 4.250347 2.136359 34 H 4.125040 4.779874 5.735081 0.975353 3.190018 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229994 10.607333 6.051929 6.827104 37 H 4.422244 8.722975 11.369982 6.590885 7.274524 38 H 6.770292 10.805756 12.693020 7.999799 8.783497 39 H 7.118047 9.749384 9.771582 5.811514 7.442729 40 H 4.918928 7.365158 7.976896 3.632609 5.589668 41 H 6.558010 4.511634 2.590806 2.242189 3.761007 42 H 8.861003 4.504017 2.591438 5.983623 6.128565 43 H 7.348252 2.553650 4.506439 5.760762 5.460252 44 H 4.157632 2.309342 6.128252 3.357542 2.073989 45 H 3.482611 3.832952 6.766294 2.730795 2.038834 46 H 4.209659 4.649938 5.476894 2.607621 5.160694 47 H 3.466763 4.391341 6.574082 3.932589 5.952672 48 H 4.608268 3.474725 4.879405 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407452 6.399600 0.000000 9 N 9.147771 11.213743 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899210 0.000000 11 C 2.202454 1.319406 5.645934 11.307592 2.083457 12 C 2.425764 3.598468 3.370367 10.045697 3.464658 13 C 3.299298 4.400736 2.971881 10.016484 4.284943 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727991 6.915273 3.170480 10.356411 6.766446 16 C 4.681944 6.409822 1.303353 8.889253 5.953006 17 C 5.983629 8.011756 2.305145 7.757166 7.300072 18 C 5.197026 7.331406 1.377311 6.860092 6.498359 19 C 8.210831 10.337955 6.484091 1.162016 9.048388 20 C 5.583641 7.822401 2.460840 5.391210 6.796483 21 C 6.493455 8.751367 3.730162 4.830019 7.663105 22 C 7.220343 9.469325 4.874548 3.508034 8.277822 23 C 7.151555 9.348813 5.086616 2.591456 8.110722 24 C 6.331519 8.480385 4.247783 3.510869 7.290610 25 C 5.495791 7.678249 2.867032 4.833140 6.592574 26 C 4.047796 4.375076 4.429343 11.356319 4.673519 27 C 4.426994 4.466424 5.190007 11.531328 4.796117 28 C 5.519059 5.054719 6.539372 12.847350 5.656071 29 C 6.211262 5.533485 7.210300 13.932694 6.339039 30 C 5.947881 5.455640 6.688420 13.798165 6.246263 31 C 4.934774 4.898438 5.362025 12.575455 5.464415 32 H 2.099310 2.149225 6.308745 9.585628 1.081598 33 H 3.231160 2.146964 6.147779 12.257579 3.143788 34 H 3.198251 4.959859 1.940036 8.170487 4.321217 35 H 5.080253 6.138090 3.321386 10.944605 6.141167 36 H 6.850766 8.902069 3.348495 7.711347 8.151825 37 H 6.858262 9.078447 4.070717 5.633920 8.056169 38 H 8.050614 10.283093 5.833969 3.487421 9.077160 39 H 6.597269 8.623198 4.888289 3.493157 7.431718 40 H 5.087809 7.157527 2.517924 5.648651 6.159747 41 H 4.208770 4.508559 4.934874 10.726432 4.582082 42 H 7.160699 6.261814 8.283992 14.935699 7.167748 43 H 6.743652 6.137928 7.447230 14.707748 7.019584 44 H 3.253562 3.964676 4.090117 10.980788 4.115315 45 H 2.502578 4.182253 2.757484 9.223702 3.735548 46 H 5.619885 6.927983 2.987941 9.629828 6.637203 47 H 6.623554 7.908473 3.466881 10.530171 7.726162 48 H 6.082406 6.931893 4.177894 11.320041 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200639 4.781527 4.814412 3.912116 4.671190 18 C 6.653075 4.379664 4.269476 3.668593 4.344504 19 C 10.345579 8.967804 8.932331 8.917769 9.256023 20 C 7.362030 5.360787 5.283602 4.931353 5.474616 21 C 8.355218 6.404927 6.529025 6.143690 6.764602 22 C 9.231560 7.485492 7.596221 7.341411 7.878847 23 C 9.227470 7.676945 7.631443 7.540366 7.927113 24 C 8.336139 6.830751 6.599263 6.595192 6.865329 25 C 7.360790 5.630807 5.342881 5.233301 5.556213 26 C 3.298543 2.513518 1.523521 2.534446 2.996441 27 C 3.697011 3.578311 2.531584 3.620625 3.664306 28 C 4.367180 4.718798 3.806458 4.768363 4.659543 29 C 4.692715 5.077796 4.349494 5.121802 5.099159 30 C 4.379331 4.391189 3.847979 4.419980 4.640407 31 C 3.689187 3.108521 2.562031 3.122545 3.617474 32 H 3.127792 4.450581 5.212158 6.616900 7.616003 33 H 1.081251 2.861440 3.567821 4.866343 5.897123 34 H 4.331509 2.644311 1.922164 2.491938 3.088019 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121485 5.739912 5.873738 4.948482 5.670681 37 H 8.602693 6.557154 6.819690 6.309595 7.042941 38 H 10.072296 8.348288 8.559047 8.273623 8.858614 39 H 8.581112 7.288059 6.941267 7.071716 7.207648 40 H 6.804873 5.139562 4.623177 4.606740 4.782831 41 H 3.967102 3.815766 2.721548 3.861044 3.816140 42 H 5.525346 6.125503 5.433292 6.173160 6.064323 43 H 5.038023 5.072266 4.697020 5.094321 5.353672 44 H 2.734472 1.091648 2.187360 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170089 46 H 6.042056 4.213962 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556593 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756628 29 C 6.573434 8.982764 8.551637 12.922251 9.550057 30 C 5.866978 8.208799 7.960309 12.737006 9.094015 31 C 4.524784 6.846644 6.606911 11.493844 7.764302 32 H 6.732513 7.888363 6.999160 8.828254 7.084296 33 H 5.726785 7.628280 7.211463 11.266649 8.067327 34 H 2.451104 4.200380 3.185383 7.108879 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740230 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280205 9.778161 6.913795 42 H 7.638220 10.049856 9.628576 13.940957 10.620975 43 H 6.510791 8.766363 8.659658 13.628459 9.868003 44 H 3.388300 5.143704 5.011404 9.887127 6.131577 45 H 2.546027 3.913084 3.528338 8.131799 4.476686 46 H 2.764296 4.797989 4.187319 8.566614 5.081695 47 H 2.690423 4.481697 4.391620 9.421614 5.574942 48 H 3.434131 5.704591 5.400961 10.235587 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037593 9.080598 9.038034 7.930065 6.717725 27 C 8.707722 9.617746 9.376163 8.155205 7.068189 28 C 10.090591 11.001335 10.736284 9.493945 8.430756 29 C 10.847248 11.857693 11.719387 10.531997 9.387519 30 C 10.325622 11.435613 11.459812 10.366931 9.134059 31 C 8.970770 10.104162 10.188847 9.147711 7.883555 32 H 7.856350 8.302391 8.032858 7.270397 6.765248 33 H 9.090406 10.050057 10.099610 9.188396 8.134005 34 H 5.120945 6.012342 5.856927 4.738836 3.549832 35 H 6.800445 8.070158 8.399507 7.541862 6.166783 36 H 2.929411 4.249297 5.271604 5.283640 4.287650 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057898 8.684972 7.412169 6.426452 42 H 11.924948 12.924538 12.757689 11.549909 10.427115 43 H 11.052800 12.215036 12.322642 11.275971 10.010502 44 H 7.097345 8.255512 8.567668 7.788494 6.551792 45 H 5.418688 6.521391 6.821671 6.100863 4.908242 46 H 6.437715 7.422972 7.300835 6.143230 4.914346 47 H 6.771942 7.925519 8.078727 7.113227 5.803305 48 H 7.827887 8.929390 8.929060 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638963 6.474509 7.246088 7.254671 33 H 3.121884 3.604819 4.014638 4.035514 3.598847 34 H 3.194434 3.608132 4.993255 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048545 4.095296 36 H 7.295113 8.312034 9.598533 10.022271 9.203343 37 H 8.338217 9.149168 10.518451 11.160987 10.515022 38 H 10.059374 10.641798 12.027388 12.854193 12.386076 39 H 8.155162 8.195959 9.481304 10.612256 10.588801 40 H 5.896995 6.131482 7.471940 8.478047 8.316517 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320584 3.653290 4.737908 5.443984 5.226282 47 H 4.006247 4.726047 5.640881 5.962965 5.409420 48 H 2.663621 3.188242 3.928235 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951917 4.910493 0.000000 35 H 2.824021 7.117039 4.795807 3.492952 0.000000 36 H 7.843569 8.688678 8.556269 5.241774 5.201964 37 H 9.137482 8.315079 9.275425 5.649699 6.813025 38 H 11.038941 9.057756 10.896016 7.036244 8.940051 39 H 9.446151 7.324224 9.455386 5.024250 8.080821 40 H 7.124815 6.403542 7.536328 2.762079 5.623166 41 H 3.368415 5.283110 4.149027 3.165930 4.518271 42 H 3.389596 8.032552 4.802502 6.928983 6.056090 43 H 2.135099 8.047860 4.125998 6.554353 4.566538 44 H 2.794041 5.150831 2.702173 3.633597 2.572182 45 H 4.099031 4.582080 3.798092 2.546472 3.019070 46 H 4.247929 7.379907 6.214280 2.662283 3.061599 47 H 4.429266 8.570764 6.827301 3.900317 2.516915 48 H 3.068387 7.874461 5.718097 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309160 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815022 10.103616 7.350904 5.444928 42 H 11.085365 12.244297 13.926225 11.589044 9.497614 43 H 9.711227 11.158570 13.134053 11.550447 9.235042 44 H 6.035335 7.109089 9.065084 8.302751 6.104968 45 H 4.819070 5.519168 7.341708 6.673104 4.592430 46 H 5.809594 6.874465 8.449167 6.369749 4.033466 47 H 5.372392 6.959685 8.856042 7.531687 5.145078 48 H 6.701136 8.108011 9.919667 8.081811 5.695770 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514083 0.000000 45 H 4.563385 7.190071 6.074725 1.773867 0.000000 46 H 3.492368 6.400428 6.061849 4.762900 4.395575 47 H 4.894386 6.878349 5.989845 4.918713 4.817702 48 H 3.550523 5.137171 4.551639 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213437901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000013 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1108 585. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000139 -0.000001020 -0.000000823 2 9 0.000000005 -0.000000230 -0.000000137 3 9 0.000000971 0.000001372 0.000000551 4 8 0.000000218 0.000000264 0.000000251 5 7 -0.000000457 0.000000193 0.000000287 6 7 -0.000000799 0.000000535 0.000001050 7 7 -0.000000973 0.000000688 0.000001059 8 7 0.000000112 -0.000000374 -0.000000253 9 7 -0.000000224 -0.000000074 0.000000085 10 6 -0.000000816 0.000000568 0.000000960 11 6 -0.000000802 0.000000744 0.000000958 12 6 -0.000000471 -0.000000163 0.000000150 13 6 0.000000074 0.000000105 0.000000006 14 6 0.000000277 -0.000000239 -0.000000386 15 6 0.000000817 -0.000000135 -0.000000593 16 6 0.000000068 -0.000000537 -0.000000539 17 6 -0.000000164 -0.000001069 -0.000000733 18 6 -0.000000094 -0.000000711 -0.000000461 19 6 -0.000000105 -0.000000353 0.000000118 20 6 -0.000000147 -0.000000542 -0.000000354 21 6 -0.000000450 -0.000000780 -0.000000526 22 6 -0.000000559 -0.000000638 -0.000000250 23 6 -0.000000250 -0.000000248 -0.000000214 24 6 0.000000071 -0.000000021 -0.000000260 25 6 0.000000063 -0.000000159 -0.000000160 26 6 0.000000258 0.000000370 0.000000101 27 6 0.000000562 0.000000756 0.000000264 28 6 0.000000681 0.000000976 0.000000453 29 6 0.000000631 0.000000840 0.000000276 30 6 0.000000384 0.000000415 0.000000088 31 6 0.000000171 0.000000162 0.000000081 32 1 -0.000001008 0.000000847 0.000001295 33 1 -0.000000614 0.000000436 0.000000783 34 1 0.000000194 0.000000209 -0.000000003 35 1 0.000000158 -0.000000480 -0.000000483 36 1 -0.000000343 -0.000001349 -0.000000870 37 1 -0.000000596 -0.000001107 -0.000000546 38 1 -0.000000643 -0.000000911 -0.000000309 39 1 0.000000283 0.000000233 0.000000072 40 1 0.000000305 0.000000041 -0.000000127 41 1 0.000000599 0.000000905 0.000000353 42 1 0.000000757 0.000001012 0.000000372 43 1 0.000000299 0.000000268 0.000000043 44 1 -0.000000524 -0.000000230 0.000000098 45 1 -0.000000570 -0.000000259 0.000000131 46 1 0.000000922 0.000000058 -0.000000478 47 1 0.000000918 -0.000000392 -0.000000855 48 1 0.000000949 0.000000027 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001372 RMS 0.000000561 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 0.000000046 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= 2.05D-11 DEPred=-6.86D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.24373094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 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 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.449120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972968 6.685673 2 9 0 -2.018491 10.802723 2.800188 3 9 0 2.366579 9.395223 -0.054845 4 8 0 1.083378 8.432580 4.455566 5 7 0 1.115328 11.190451 5.099053 6 7 0 2.097014 10.918155 5.982100 7 7 0 2.730044 12.575650 4.579137 8 7 0 -0.484681 7.382119 6.489045 9 7 0 3.758510 4.215861 11.982159 10 6 0 3.039207 11.773541 5.629295 11 6 0 1.511141 12.175294 4.271206 12 6 0 -0.112708 10.433345 5.106643 13 6 0 -0.057031 9.194294 4.172750 14 6 0 -1.349036 8.335051 4.371636 15 6 0 -1.352168 7.108863 3.451823 16 6 0 -1.469123 7.889808 5.802128 17 6 0 -2.181892 7.279906 8.045554 18 6 0 -0.861539 7.036549 7.767929 19 6 0 2.977799 4.698285 11.269391 20 6 0 0.125557 6.445499 8.681323 21 6 0 -0.111890 6.374202 10.061048 22 6 0 0.817391 5.800595 10.912232 23 6 0 2.015281 5.290110 10.393830 24 6 0 2.267851 5.364696 9.018325 25 6 0 1.329316 5.937621 8.175086 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173933 9.306750 1.963452 28 6 0 1.281483 9.742306 0.651787 29 6 0 0.308411 10.522355 0.047123 30 6 0 -0.810995 10.873871 0.793771 31 6 0 -0.916156 10.437336 2.103753 32 1 0 3.982962 11.823866 6.155267 33 1 0 0.886132 12.564633 3.479448 34 1 0 0.931541 8.013624 5.323169 35 1 0 -2.212458 8.963224 4.133944 36 1 0 -2.731943 7.071862 8.951964 37 1 0 -1.023999 6.787141 10.479761 38 1 0 0.627656 5.752043 11.979100 39 1 0 3.196182 4.971119 8.618305 40 1 0 1.519929 5.990309 7.109033 41 1 0 1.954617 8.701585 2.407152 42 1 0 0.428277 10.844595 -0.981049 43 1 0 -1.604697 11.481725 0.373490 44 1 0 -0.937383 11.088953 4.820663 45 1 0 -0.265814 10.108329 6.137468 46 1 0 -0.463403 6.500617 3.634180 47 1 0 -2.239513 6.496780 3.633174 48 1 0 -1.354673 7.415212 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898397 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430682 3.905885 5.599208 2.832128 0.000000 6 N 5.895799 5.203391 6.231909 3.088016 1.348193 7 N 7.617017 5.371826 5.632140 4.460024 2.190068 8 N 2.554162 5.259352 7.416520 2.774403 4.358383 9 N 9.345095 12.691300 13.177736 9.032533 10.149308 10 C 7.181367 5.875938 6.198247 4.045359 2.079052 11 C 6.595161 4.062776 5.212991 3.771588 1.346074 12 C 4.082151 3.014662 5.819409 2.420245 1.442685 13 C 4.030376 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714200 3.809622 5.599397 2.948154 5.045916 16 C 1.736539 4.218830 7.161216 2.936510 4.250641 17 C 1.714008 6.320666 9.527834 4.987851 5.903041 18 C 2.541483 6.340431 8.785208 4.086974 5.318440 19 C 8.186117 11.573871 12.274899 7.997624 9.148229 20 C 3.980876 7.626933 9.489135 4.766858 6.027178 21 C 4.697982 8.715906 10.844384 6.089911 7.023084 22 C 6.071661 9.943278 11.644660 6.977580 7.932991 23 C 6.761598 10.213894 11.231659 6.782812 7.978634 24 C 6.292320 9.306455 9.928610 5.624380 7.115365 25 C 4.977391 7.985397 8.986806 4.485547 6.090976 26 C 5.255756 2.374225 3.622611 2.353468 3.021827 27 C 6.417351 3.623484 2.346008 2.642538 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827120 3.615584 2.348804 4.939849 5.159406 30 C 6.910542 2.342822 3.606040 4.791377 4.727198 31 C 5.590317 1.354131 4.064713 3.680789 3.696746 32 H 7.958647 6.951024 6.861231 4.774661 3.120917 33 H 6.794824 3.464470 4.972736 4.250362 2.136359 34 H 4.125039 4.779874 5.735083 0.975353 3.190021 35 H 2.837851 2.280414 6.220945 3.353738 4.118997 36 H 2.449671 7.229985 10.607334 6.051927 6.827093 37 H 4.422245 8.722944 11.369962 6.590859 7.274467 38 H 6.770293 10.805734 12.693007 7.999782 8.783458 39 H 7.118044 9.749406 9.771615 5.811544 7.442793 40 H 4.918923 7.365182 7.976930 3.632651 5.589741 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860998 4.504017 2.591438 5.983624 6.128564 43 H 7.348244 2.553650 4.506439 5.760762 5.460250 44 H 4.157616 2.309338 6.128251 3.357542 2.073989 45 H 3.482597 3.832949 6.766295 2.730796 2.038835 46 H 4.209664 4.649942 5.476901 2.607621 5.160697 47 H 3.466776 4.391340 6.574081 3.932589 5.952672 48 H 4.608276 3.474730 4.879401 3.345545 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407458 6.399607 0.000000 9 N 9.147787 11.213766 7.629165 0.000000 10 C 1.320563 1.357126 5.695748 9.899233 0.000000 11 C 2.202454 1.319406 5.645941 11.307609 2.083457 12 C 2.425765 3.598468 3.370368 10.045703 3.464658 13 C 3.299296 4.400740 2.971882 10.016487 4.284942 14 C 4.597965 5.887668 2.477622 10.048622 5.715033 15 C 5.727989 6.915277 3.170476 10.356405 6.766445 16 C 4.681944 6.409823 1.303353 8.889253 5.953007 17 C 5.983622 8.011746 2.305145 7.757165 7.300065 18 C 5.197026 7.331406 1.377311 6.860092 6.498360 19 C 8.210847 10.337977 6.484091 1.162016 9.048409 20 C 5.583646 7.822407 2.460840 5.391210 6.796490 21 C 6.493425 8.751337 3.730158 4.830020 7.663075 22 C 7.220321 9.469303 4.874545 3.508035 8.277800 23 C 7.151568 9.348830 5.086615 2.591457 8.110740 24 C 6.331568 8.480441 4.247785 3.510869 7.290666 25 C 5.495840 7.678302 2.867035 4.833140 6.592628 26 C 4.047792 4.375078 4.429344 11.356324 4.673516 27 C 4.426990 4.466430 5.190009 11.531334 4.796114 28 C 5.519054 5.054725 6.539374 12.847358 5.656067 29 C 6.211257 5.533487 7.210301 13.932700 6.339034 30 C 5.947876 5.455640 6.688420 13.798170 6.246259 31 C 4.934770 4.898437 5.362025 12.575458 5.464410 32 H 2.099310 2.149225 6.308752 9.585655 1.081598 33 H 3.231160 2.146963 6.147785 12.257596 3.143788 34 H 3.198252 4.959867 1.940039 8.170490 4.321221 35 H 5.080254 6.138090 3.321387 10.944606 6.141168 36 H 6.850758 8.902056 3.348495 7.711343 8.151815 37 H 6.858202 9.078383 4.070709 5.633922 8.056107 38 H 8.050573 10.283049 5.833964 3.487421 9.077116 39 H 6.597346 8.623286 4.888294 3.493156 7.431808 40 H 5.087894 7.157617 2.517932 5.648652 6.159839 41 H 4.208767 4.508568 4.934878 10.726440 4.582080 42 H 7.160694 6.261817 8.283993 14.935706 7.167743 43 H 6.743648 6.137925 7.447229 14.707752 7.019579 44 H 3.253563 3.964673 4.090117 10.980793 4.115315 45 H 2.502581 4.182253 2.757486 9.223707 3.735550 46 H 5.619884 6.927992 2.987934 9.629819 6.637205 47 H 6.623554 7.908477 3.466880 10.530167 7.726163 48 H 6.082401 6.931894 4.177890 11.320033 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200627 4.781517 4.814408 3.912116 4.671195 18 C 6.653074 4.379660 4.269474 3.668592 4.344504 19 C 10.345595 8.967810 8.932335 8.917769 9.256018 20 C 7.362033 5.360786 5.283602 4.931353 5.474614 21 C 8.355188 6.404902 6.529011 6.143685 6.764604 22 C 9.231538 7.485473 7.596210 7.341407 7.878848 23 C 9.227483 7.676949 7.631445 7.540366 7.927107 24 C 8.336186 6.830777 6.599279 6.595195 6.865318 25 C 7.360836 5.630836 5.342899 5.233304 5.556202 26 C 3.298550 2.513518 1.523521 2.534446 2.996442 27 C 3.697024 3.578312 2.531584 3.620625 3.664307 28 C 4.367192 4.718798 3.806458 4.768362 4.659544 29 C 4.692723 5.077796 4.349494 5.121801 5.099160 30 C 4.379334 4.391188 3.847978 4.419978 4.640408 31 C 3.689190 3.108519 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212156 6.616901 7.616001 33 H 1.081251 2.861439 3.567830 4.866348 5.897133 34 H 4.331519 2.644312 1.922165 2.491939 3.088018 35 H 4.919495 2.741597 2.168124 1.093890 2.155003 36 H 8.121470 5.739900 5.873734 4.948483 5.670687 37 H 8.602632 6.557107 6.819662 6.309585 7.042947 38 H 10.072255 8.348256 8.559029 8.273618 8.858618 39 H 8.581187 7.288102 6.941294 7.071722 7.207633 40 H 6.804953 5.139615 4.623211 4.606747 4.782812 41 H 3.967118 3.815767 2.721549 3.861045 3.816140 42 H 5.525354 6.125503 5.433292 6.173159 6.064324 43 H 5.038023 5.072265 4.697019 5.094319 5.353674 44 H 2.734468 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042068 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501814 3.716849 1.401822 22 C 5.975459 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241373 5.755244 10.300167 6.765642 27 C 4.871232 7.236133 6.556593 10.540037 7.376696 28 C 6.125651 8.527965 7.909055 11.876580 8.756630 29 C 6.573432 8.982761 8.551636 12.922257 9.550058 30 C 5.866975 8.208794 7.960306 12.737010 9.094014 31 C 4.524782 6.846638 6.606908 11.493847 7.764301 32 H 6.732514 7.888358 6.999162 8.828279 7.084304 33 H 5.726785 7.628266 7.211459 11.266664 8.067329 34 H 2.451106 4.200380 3.185383 7.108882 3.792866 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826412 2.740236 2.728118 4.582710 2.161614 38 H 6.864510 5.069587 4.647754 2.671566 3.407097 39 H 6.181801 5.880665 4.631872 2.674021 3.406832 40 H 3.774987 4.030336 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778170 6.913799 42 H 7.638218 10.049853 9.628575 13.940964 10.620976 43 H 6.510788 8.766357 8.659654 13.628462 9.868001 44 H 3.388295 5.143692 5.011398 9.887132 6.131574 45 H 2.546024 3.913071 3.528332 8.131804 4.476684 46 H 2.764294 4.797991 4.187316 8.566605 5.081690 47 H 2.690425 4.481708 4.391624 9.421610 5.574943 48 H 3.434131 5.704596 5.400960 10.235580 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037580 9.080587 9.038037 7.930081 6.717742 27 C 8.707711 9.617739 9.376168 8.155224 7.068208 28 C 10.090581 11.001327 10.736290 9.493964 8.430774 29 C 10.847236 11.857684 11.719391 10.532014 9.387535 30 C 10.325608 11.435602 11.459814 10.366946 9.134074 31 C 8.970755 10.104150 10.188848 9.147725 7.883569 32 H 7.856320 8.302369 8.032879 7.270460 6.765307 33 H 9.090377 10.050035 10.099621 9.188439 8.134047 34 H 5.120933 6.012333 5.856930 4.738853 3.549852 35 H 6.800440 8.070154 8.399507 7.541866 6.166787 36 H 2.929416 4.249299 5.271599 5.283632 4.287641 37 H 1.085257 2.133312 3.389057 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262523 9.057892 8.684980 7.412190 6.426474 42 H 11.924936 12.924529 12.757694 11.549926 10.427132 43 H 11.052785 12.215024 12.322644 11.275985 10.010516 44 H 7.097320 8.255493 8.567671 7.788518 6.551816 45 H 5.418660 6.521370 6.821675 6.100889 4.908272 46 H 6.437715 7.422971 7.300827 6.143214 4.914330 47 H 6.771955 7.925529 8.078724 7.113212 5.803289 48 H 7.827887 8.929389 8.929054 7.816103 6.534943 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649024 5.638957 6.474502 7.246081 7.254664 33 H 3.121899 3.604841 4.014661 4.035532 3.598857 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598531 10.022267 9.203337 37 H 8.338191 9.149145 10.518428 11.160962 10.514995 38 H 10.059357 10.641783 12.027373 12.854177 12.386057 39 H 8.155189 8.195990 9.481335 10.612285 10.588828 40 H 5.897027 6.131517 7.471973 8.478077 8.316545 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425713 46 H 3.320589 3.653297 4.737916 5.443992 5.226288 47 H 4.006246 4.726046 5.640880 5.962963 5.409417 48 H 2.663620 3.188238 3.928232 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109046 4.159219 0.000000 34 H 4.433170 4.951919 4.910504 0.000000 35 H 2.824018 7.117039 4.795808 3.492953 0.000000 36 H 7.843563 8.688671 8.556251 5.241773 5.201964 37 H 9.137454 8.315016 9.275365 5.649676 6.813014 38 H 11.038922 9.057711 10.895975 7.036229 8.940045 39 H 9.446176 7.324324 9.455456 5.024277 8.080828 40 H 7.124843 6.403639 7.536401 2.762122 5.623175 41 H 3.368415 5.283105 4.149051 3.165933 4.518271 42 H 3.389596 8.032544 4.802519 6.928985 6.056087 43 H 2.135099 8.047853 4.126002 6.554353 4.566534 44 H 2.794039 5.150832 2.702166 3.633598 2.572182 45 H 4.099029 4.582083 3.798089 2.546474 3.019072 46 H 4.247935 7.379906 6.214296 2.662281 3.061599 47 H 4.429265 8.570764 6.827308 3.900318 2.516912 48 H 3.068389 7.874454 5.718108 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309178 0.000000 38 H 4.710880 2.459149 0.000000 39 H 6.298184 4.957105 4.301408 0.000000 40 H 4.758631 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815002 10.103604 7.350938 5.444967 42 H 11.085362 12.244272 13.926209 11.589073 9.497643 43 H 9.711220 11.158541 13.134033 11.550472 9.235068 44 H 6.035322 7.109041 9.065052 8.302791 6.105014 45 H 4.819057 5.519116 7.341674 6.673147 4.592484 46 H 5.809597 6.874470 8.449169 6.369728 4.033438 47 H 5.372404 6.959708 8.856058 7.531663 5.145047 48 H 6.701143 8.108014 9.919669 8.081796 5.695753 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492374 6.400435 6.061855 4.762900 4.395574 47 H 4.894386 6.878346 5.989842 4.918711 4.817702 48 H 3.550517 5.137171 4.551642 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210708130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000020 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2953 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000098 -0.000001098 -0.000000744 2 9 -0.000000074 -0.000000194 -0.000000182 3 9 0.000000919 0.000001389 0.000000584 4 8 0.000000278 0.000000491 -0.000000009 5 7 -0.000000837 0.000000386 0.000000968 6 7 -0.000000671 0.000000161 0.000000319 7 7 -0.000000748 0.000000857 0.000001210 8 7 0.000000027 -0.000000388 -0.000000443 9 7 -0.000000314 -0.000000122 0.000000035 10 6 -0.000000997 0.000000860 0.000001257 11 6 -0.000000624 0.000000146 0.000000590 12 6 -0.000000362 0.000000082 0.000000249 13 6 0.000000124 0.000000067 0.000000028 14 6 0.000000291 -0.000000335 -0.000000399 15 6 0.000000773 -0.000000139 -0.000000550 16 6 0.000000117 -0.000000510 -0.000000404 17 6 -0.000000258 -0.000001046 -0.000000741 18 6 -0.000000085 -0.000000622 -0.000000498 19 6 -0.000000277 -0.000000045 -0.000000101 20 6 -0.000000128 -0.000000554 -0.000000389 21 6 -0.000000359 -0.000000872 -0.000000344 22 6 -0.000000356 -0.000000766 -0.000000373 23 6 -0.000000202 -0.000000363 -0.000000098 24 6 0.000000081 -0.000000054 0.000000104 25 6 0.000000103 -0.000000124 -0.000000200 26 6 0.000000321 0.000000308 0.000000126 27 6 0.000000506 0.000000758 0.000000357 28 6 0.000000740 0.000001000 0.000000304 29 6 0.000000626 0.000000796 0.000000331 30 6 0.000000350 0.000000413 0.000000168 31 6 0.000000255 0.000000222 -0.000000045 32 1 -0.000001014 0.000000865 0.000001278 33 1 -0.000000676 0.000000467 0.000000690 34 1 0.000000113 0.000000124 0.000000131 35 1 0.000000180 -0.000000446 -0.000000467 36 1 -0.000000396 -0.000001330 -0.000000880 37 1 -0.000000627 -0.000001150 -0.000000557 38 1 -0.000000662 -0.000000935 -0.000000413 39 1 0.000000247 0.000000301 0.000000068 40 1 0.000000336 0.000000068 -0.000000134 41 1 0.000000608 0.000000878 0.000000399 42 1 0.000000769 0.000001012 0.000000374 43 1 0.000000314 0.000000267 0.000000033 44 1 -0.000000566 -0.000000251 0.000000165 45 1 -0.000000543 -0.000000270 0.000000087 46 1 0.000000926 0.000000085 -0.000000483 47 1 0.000000933 -0.000000409 -0.000000866 48 1 0.000000937 0.000000018 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000565 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 0.000000052 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-12 DEPred=-1.45D-11 R=-5.02D-01 Trust test=-5.02D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-5.28859903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.616072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972963 6.685675 2 9 0 -2.018490 10.802731 2.800187 3 9 0 2.366573 9.395209 -0.054845 4 8 0 1.083373 8.432578 4.455566 5 7 0 1.115337 11.190446 5.099051 6 7 0 2.097018 10.918149 5.982102 7 7 0 2.730065 12.575628 4.579128 8 7 0 -0.484685 7.382126 6.489049 9 7 0 3.758518 4.215875 11.982157 10 6 0 3.039217 11.773528 5.629295 11 6 0 1.511162 12.175276 4.271194 12 6 0 -0.112704 10.433348 5.106643 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349043 8.335059 4.371641 15 6 0 -1.352183 7.108871 3.451827 16 6 0 -1.469128 7.889814 5.802132 17 6 0 -2.181898 7.279900 8.045555 18 6 0 -0.861543 7.036549 7.767931 19 6 0 2.977807 4.698298 11.269390 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111910 6.374160 10.061044 22 6 0 0.817373 5.800557 10.912226 23 6 0 2.015286 5.290119 10.393830 24 6 0 2.267874 5.364749 9.018331 25 6 0 1.329336 5.937670 8.175093 26 6 0 0.056484 9.651384 2.723855 27 6 0 1.173928 9.306743 1.963452 28 6 0 1.281479 9.742298 0.651786 29 6 0 0.308410 10.522350 0.047122 30 6 0 -0.810994 10.873872 0.793770 31 6 0 -0.916156 10.437339 2.103753 32 1 0 3.982970 11.823851 6.155272 33 1 0 0.886158 12.564612 3.479429 34 1 0 0.931534 8.013624 5.323169 35 1 0 -2.212462 8.963236 4.133951 36 1 0 -2.731950 7.071853 8.951963 37 1 0 -1.024038 6.787060 10.479755 38 1 0 0.627623 5.751970 11.979090 39 1 0 3.196223 4.971209 8.618315 40 1 0 1.519965 5.990390 7.109044 41 1 0 1.954609 8.701576 2.407153 42 1 0 0.428277 10.844589 -0.981050 43 1 0 -1.604693 11.481728 0.373488 44 1 0 -0.937377 11.088960 4.820664 45 1 0 -0.265810 10.108333 6.137468 46 1 0 -0.463417 6.500624 3.634177 47 1 0 -2.239527 6.496789 3.633183 48 1 0 -1.354695 7.415220 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430694 3.905889 5.599207 2.832125 0.000000 6 N 5.895807 5.203394 6.231913 3.088017 1.348193 7 N 7.617030 5.371832 5.632131 4.460015 2.190068 8 N 2.554162 5.259354 7.416517 2.774402 4.358379 9 N 9.345096 12.691300 13.177725 9.032528 10.149296 10 C 7.181377 5.875943 6.198250 4.045357 2.079053 11 C 6.595175 4.062780 5.212975 3.771575 1.346074 12 C 4.082163 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714192 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250642 17 C 1.714008 6.320675 9.527833 4.987853 5.903051 18 C 2.541483 6.340437 8.785206 4.086974 5.318443 19 C 8.186118 11.573871 12.274888 7.997620 9.148216 20 C 3.980877 7.626937 9.489131 4.766857 6.027176 21 C 4.697982 8.715924 10.844392 6.089924 7.023113 22 C 6.071661 9.943292 11.644664 6.977590 7.933013 23 C 6.761599 10.213895 11.231651 6.782808 7.978624 24 C 6.292323 9.306444 9.928589 5.624362 7.115325 25 C 4.977393 7.985386 8.986786 4.485527 6.090935 26 C 5.255761 2.374225 3.622611 2.353468 3.021827 27 C 6.417353 3.623484 2.346008 2.642536 3.658381 28 C 7.585750 4.077983 1.340607 4.027822 4.680054 29 C 7.827125 3.615584 2.348804 4.939847 5.159406 30 C 6.910549 2.342822 3.606040 4.791376 4.727199 31 C 5.590325 1.354131 4.064713 3.680789 3.696748 32 H 7.958655 6.951029 6.861238 4.774662 3.120917 33 H 6.794841 3.464473 4.972709 4.250346 2.136359 34 H 4.125039 4.779875 5.735081 0.975353 3.190018 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229995 10.607333 6.051929 6.827104 37 H 4.422243 8.722976 11.369982 6.590885 7.274524 38 H 6.770292 10.805757 12.693019 7.999799 8.783497 39 H 7.118047 9.749384 9.771581 5.811514 7.442729 40 H 4.918928 7.365158 7.976895 3.632609 5.589667 41 H 6.558009 4.511634 2.590806 2.242188 3.761007 42 H 8.861003 4.504017 2.591438 5.983622 6.128564 43 H 7.348253 2.553650 4.506439 5.760761 5.460252 44 H 4.157631 2.309342 6.128252 3.357542 2.073989 45 H 3.482611 3.832952 6.766294 2.730795 2.038834 46 H 4.209659 4.649938 5.476893 2.607621 5.160693 47 H 3.466763 4.391342 6.574082 3.932589 5.952672 48 H 4.608268 3.474724 4.879406 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407453 6.399600 0.000000 9 N 9.147771 11.213743 7.629165 0.000000 10 C 1.320563 1.357126 5.695742 9.899211 0.000000 11 C 2.202454 1.319406 5.645934 11.307592 2.083457 12 C 2.425764 3.598468 3.370367 10.045697 3.464658 13 C 3.299297 4.400736 2.971881 10.016484 4.284943 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727991 6.915273 3.170479 10.356411 6.766446 16 C 4.681944 6.409822 1.303353 8.889253 5.953006 17 C 5.983629 8.011756 2.305145 7.757166 7.300072 18 C 5.197026 7.331406 1.377311 6.860092 6.498359 19 C 8.210831 10.337955 6.484091 1.162016 9.048388 20 C 5.583641 7.822401 2.460840 5.391211 6.796483 21 C 6.493455 8.751368 3.730162 4.830020 7.663105 22 C 7.220344 9.469325 4.874548 3.508034 8.277822 23 C 7.151555 9.348813 5.086616 2.591456 8.110722 24 C 6.331519 8.480385 4.247783 3.510869 7.290610 25 C 5.495791 7.678249 2.867032 4.833140 6.592574 26 C 4.047796 4.375075 4.429343 11.356319 4.673519 27 C 4.426993 4.466423 5.190007 11.531327 4.796117 28 C 5.519058 5.054719 6.539372 12.847349 5.656071 29 C 6.211261 5.533484 7.210300 13.932693 6.339039 30 C 5.947880 5.455640 6.688420 13.798165 6.246263 31 C 4.934774 4.898438 5.362026 12.575455 5.464415 32 H 2.099310 2.149225 6.308745 9.585628 1.081598 33 H 3.231160 2.146964 6.147779 12.257579 3.143788 34 H 3.198251 4.959859 1.940036 8.170487 4.321218 35 H 5.080252 6.138089 3.321386 10.944605 6.141167 36 H 6.850766 8.902069 3.348495 7.711347 8.151824 37 H 6.858262 9.078448 4.070717 5.633920 8.056170 38 H 8.050614 10.283094 5.833969 3.487420 9.077161 39 H 6.597269 8.623197 4.888289 3.493157 7.431718 40 H 5.087808 7.157527 2.517924 5.648651 6.159746 41 H 4.208769 4.508558 4.934873 10.726431 4.582081 42 H 7.160698 6.261814 8.283992 14.935699 7.167747 43 H 6.743652 6.137928 7.447230 14.707748 7.019584 44 H 3.253562 3.964676 4.090117 10.980788 4.115315 45 H 2.502578 4.182253 2.757485 9.223702 3.735548 46 H 5.619885 6.927983 2.987941 9.629828 6.637203 47 H 6.623554 7.908473 3.466881 10.530170 7.726162 48 H 6.082406 6.931893 4.177894 11.320041 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200639 4.781527 4.814412 3.912116 4.671190 18 C 6.653075 4.379664 4.269476 3.668593 4.344504 19 C 10.345578 8.967804 8.932331 8.917769 9.256023 20 C 7.362030 5.360787 5.283602 4.931353 5.474616 21 C 8.355218 6.404928 6.529025 6.143690 6.764601 22 C 9.231560 7.485493 7.596221 7.341411 7.878847 23 C 9.227469 7.676945 7.631443 7.540366 7.927112 24 C 8.336138 6.830751 6.599263 6.595192 6.865329 25 C 7.360789 5.630807 5.342881 5.233301 5.556213 26 C 3.298542 2.513518 1.523521 2.534446 2.996441 27 C 3.697009 3.578311 2.531584 3.620625 3.664306 28 C 4.367179 4.718798 3.806458 4.768363 4.659543 29 C 4.692713 5.077796 4.349494 5.121802 5.099159 30 C 4.379330 4.391189 3.847979 4.419980 4.640407 31 C 3.689187 3.108521 2.562031 3.122545 3.617475 32 H 3.127793 4.450581 5.212158 6.616901 7.616004 33 H 1.081251 2.861440 3.567820 4.866342 5.897122 34 H 4.331509 2.644311 1.922164 2.491938 3.088019 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121485 5.739911 5.873738 4.948482 5.670681 37 H 8.602694 6.557155 6.819690 6.309595 7.042940 38 H 10.072297 8.348288 8.559047 8.273623 8.858613 39 H 8.581111 7.288059 6.941266 7.071716 7.207648 40 H 6.804872 5.139562 4.623176 4.606740 4.782831 41 H 3.967101 3.815765 2.721547 3.861044 3.816140 42 H 5.525345 6.125503 5.433292 6.173160 6.064324 43 H 5.038022 5.072267 4.697020 5.094321 5.353673 44 H 2.734473 1.091648 2.187360 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170089 46 H 6.042055 4.213962 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300163 6.765641 27 C 4.871232 7.236134 6.556592 10.540030 7.376693 28 C 6.125651 8.527966 7.909055 11.876572 8.756627 29 C 6.573434 8.982764 8.551637 12.922250 9.550057 30 C 5.866978 8.208800 7.960309 12.737006 9.094015 31 C 4.524785 6.846644 6.606911 11.493844 7.764302 32 H 6.732513 7.888362 6.999160 8.828254 7.084296 33 H 5.726785 7.628280 7.211463 11.266649 8.067327 34 H 2.451104 4.200380 3.185382 7.108879 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280205 9.778160 6.913794 42 H 7.638220 10.049856 9.628576 13.940957 10.620974 43 H 6.510792 8.766364 8.659658 13.628459 9.868004 44 H 3.388300 5.143704 5.011404 9.887127 6.131577 45 H 2.546027 3.913084 3.528338 8.131799 4.476686 46 H 2.764296 4.797989 4.187319 8.566614 5.081695 47 H 2.690423 4.481697 4.391620 9.421613 5.574942 48 H 3.434131 5.704591 5.400961 10.235587 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037593 9.080598 9.038034 7.930064 6.717725 27 C 8.707722 9.617746 9.376162 8.155204 7.068189 28 C 10.090591 11.001334 10.736283 9.493945 8.430755 29 C 10.847248 11.857692 11.719387 10.531996 9.387518 30 C 10.325623 11.435613 11.459812 10.366931 9.134058 31 C 8.970770 10.104162 10.188847 9.147711 7.883555 32 H 7.856350 8.302391 8.032858 7.270397 6.765248 33 H 9.090407 10.050057 10.099610 9.188395 8.134005 34 H 5.120945 6.012342 5.856927 4.738836 3.549831 35 H 6.800446 8.070158 8.399507 7.541862 6.166783 36 H 2.929411 4.249297 5.271604 5.283640 4.287650 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262531 9.057897 8.684972 7.412168 6.426451 42 H 11.924948 12.924538 12.757689 11.549908 10.427114 43 H 11.052800 12.215037 12.322642 11.275971 10.010502 44 H 7.097345 8.255512 8.567668 7.788494 6.551791 45 H 5.418688 6.521391 6.821671 6.100862 4.908242 46 H 6.437715 7.422972 7.300835 6.143230 4.914346 47 H 6.771941 7.925519 8.078727 7.113227 5.803304 48 H 7.827887 8.929390 8.929060 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638963 6.474509 7.246088 7.254671 33 H 3.121883 3.604817 4.014636 4.035512 3.598846 34 H 3.194433 3.608131 4.993255 5.875258 5.633194 35 H 2.758630 4.036917 4.994000 5.048545 4.095296 36 H 7.295113 8.312033 9.598533 10.022271 9.203343 37 H 8.338217 9.149168 10.518451 11.160987 10.515023 38 H 10.059374 10.641798 12.027388 12.854193 12.386076 39 H 8.155161 8.195958 9.481303 10.612256 10.588801 40 H 5.896994 6.131481 7.471939 8.478047 8.316517 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320583 3.653290 4.737908 5.443984 5.226281 47 H 4.006247 4.726047 5.640882 5.962966 5.409420 48 H 2.663621 3.188242 3.928235 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506817 0.000000 33 H 3.109037 4.159219 0.000000 34 H 4.433170 4.951918 4.910492 0.000000 35 H 2.824021 7.117039 4.795807 3.492952 0.000000 36 H 7.843570 8.688678 8.556269 5.241774 5.201964 37 H 9.137482 8.315080 9.275425 5.649699 6.813025 38 H 11.038942 9.057757 10.896016 7.036244 8.940051 39 H 9.446150 7.324224 9.455385 5.024250 8.080821 40 H 7.124815 6.403542 7.536327 2.762078 5.623166 41 H 3.368415 5.283110 4.149026 3.165930 4.518271 42 H 3.389596 8.032552 4.802500 6.928983 6.056090 43 H 2.135099 8.047860 4.125996 6.554353 4.566538 44 H 2.794042 5.150831 2.702174 3.633597 2.572182 45 H 4.099031 4.582079 3.798093 2.546473 3.019070 46 H 4.247929 7.379907 6.214278 2.662283 3.061599 47 H 4.429267 8.570764 6.827300 3.900316 2.516915 48 H 3.068387 7.874462 5.718096 3.756730 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309159 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815022 10.103616 7.350903 5.444927 42 H 11.085365 12.244297 13.926225 11.589043 9.497613 43 H 9.711227 11.158570 13.134054 11.550447 9.235042 44 H 6.035335 7.109090 9.065084 8.302751 6.104967 45 H 4.819070 5.519168 7.341708 6.673104 4.592430 46 H 5.809595 6.874465 8.449167 6.369749 4.033466 47 H 5.372392 6.959685 8.856041 7.531687 5.145078 48 H 6.701136 8.108010 9.919667 8.081812 5.695770 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514084 0.000000 45 H 4.563384 7.190071 6.074725 1.773867 0.000000 46 H 3.492367 6.400427 6.061848 4.762900 4.395575 47 H 4.894386 6.878349 5.989845 4.918713 4.817702 48 H 3.550524 5.137172 4.551639 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213733250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000020 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2371 2262. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000057 -0.000001033 -0.000000817 2 9 0.000000016 -0.000000235 -0.000000127 3 9 0.000000960 0.000001376 0.000000560 4 8 0.000000228 0.000000233 0.000000265 5 7 -0.000000478 0.000000125 0.000000044 6 7 -0.000000763 0.000000581 0.000001352 7 7 -0.000001080 0.000000522 0.000001039 8 7 0.000000226 -0.000000372 -0.000000286 9 7 -0.000000140 -0.000000104 0.000000157 10 6 -0.000000769 0.000000625 0.000000790 11 6 -0.000000679 0.000001021 0.000001073 12 6 -0.000000518 -0.000000271 0.000000104 13 6 0.000000062 0.000000089 0.000000018 14 6 0.000000282 -0.000000235 -0.000000370 15 6 0.000000815 -0.000000132 -0.000000601 16 6 -0.000000080 -0.000000479 -0.000000637 17 6 -0.000000204 -0.000001048 -0.000000752 18 6 -0.000000189 -0.000000751 -0.000000317 19 6 -0.000000444 -0.000000190 -0.000000175 20 6 -0.000000122 -0.000000545 -0.000000359 21 6 -0.000000455 -0.000000786 -0.000000458 22 6 -0.000000391 -0.000000704 -0.000000290 23 6 -0.000000118 -0.000000305 -0.000000130 24 6 0.000000052 -0.000000042 -0.000000085 25 6 0.000000154 -0.000000212 -0.000000125 26 6 0.000000250 0.000000383 0.000000101 27 6 0.000000600 0.000000753 0.000000216 28 6 0.000000670 0.000000977 0.000000460 29 6 0.000000635 0.000000840 0.000000280 30 6 0.000000409 0.000000413 0.000000054 31 6 0.000000123 0.000000174 0.000000091 32 1 -0.000001046 0.000000825 0.000001288 33 1 -0.000000611 0.000000415 0.000000816 34 1 0.000000195 0.000000218 0.000000002 35 1 0.000000163 -0.000000487 -0.000000480 36 1 -0.000000317 -0.000001348 -0.000000886 37 1 -0.000000601 -0.000001092 -0.000000555 38 1 -0.000000664 -0.000000887 -0.000000348 39 1 0.000000232 0.000000251 0.000000059 40 1 0.000000291 0.000000043 -0.000000162 41 1 0.000000599 0.000000907 0.000000353 42 1 0.000000753 0.000001009 0.000000383 43 1 0.000000299 0.000000266 0.000000048 44 1 -0.000000516 -0.000000214 0.000000086 45 1 -0.000000574 -0.000000268 0.000000177 46 1 0.000000930 0.000000048 -0.000000475 47 1 0.000000919 -0.000000386 -0.000000853 48 1 0.000000951 0.000000030 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001376 RMS 0.000000567 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 0.000000066 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.00D-11 DEPred=-1.62D-11 R=-6.19D-01 Trust test=-6.19D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-8.98802714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14352 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00001 0.00001 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00363 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00001 0.00001 -0.00517 D11 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3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.830468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961769 7.972971 6.685673 2 9 0 -2.018492 10.802720 2.800187 3 9 0 2.366583 9.395229 -0.054843 4 8 0 1.083380 8.432581 4.455567 5 7 0 1.115325 11.190454 5.099053 6 7 0 2.097012 10.918159 5.982099 7 7 0 2.730036 12.575659 4.579138 8 7 0 -0.484680 7.382116 6.489044 9 7 0 3.758506 4.215854 11.982159 10 6 0 3.039203 11.773548 5.629293 11 6 0 1.511133 12.175300 4.271209 12 6 0 -0.112709 10.433344 5.106644 13 6 0 -0.057030 9.194293 4.172750 14 6 0 -1.349034 8.335049 4.371635 15 6 0 -1.352163 7.108860 3.451823 16 6 0 -1.469122 7.889806 5.802127 17 6 0 -2.181890 7.279909 8.045555 18 6 0 -0.861538 7.036549 7.767929 19 6 0 2.977796 4.698279 11.269390 20 6 0 0.125557 6.445498 8.681323 21 6 0 -0.111883 6.374216 10.061050 22 6 0 0.817397 5.800607 10.912233 23 6 0 2.015279 5.290106 10.393830 24 6 0 2.267842 5.364677 9.018323 25 6 0 1.329309 5.937604 8.175084 26 6 0 0.056489 9.651384 2.723855 27 6 0 1.173936 9.306752 1.963453 28 6 0 1.281486 9.742309 0.651788 29 6 0 0.308412 10.522356 0.047124 30 6 0 -0.810994 10.873870 0.793772 31 6 0 -0.916155 10.437335 2.103753 32 1 0 3.982958 11.823874 6.155264 33 1 0 0.886121 12.564640 3.479453 34 1 0 0.931543 8.013624 5.323169 35 1 0 -2.212457 8.963220 4.133941 36 1 0 -2.731941 7.071868 8.951965 37 1 0 -1.023986 6.787169 10.479764 38 1 0 0.627668 5.752067 11.979103 39 1 0 3.196167 4.971087 8.618301 40 1 0 1.519916 5.990281 7.109029 41 1 0 1.954620 8.701589 2.407153 42 1 0 0.428278 10.844597 -0.981048 43 1 0 -1.604697 11.481723 0.373490 44 1 0 -0.937387 11.088950 4.820663 45 1 0 -0.265815 10.108327 6.137468 46 1 0 -0.463397 6.500615 3.634182 47 1 0 -2.239507 6.496776 3.633172 48 1 0 -1.354666 7.415208 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898393 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641966 4.240218 4.787181 0.000000 5 N 5.430677 3.905884 5.599208 2.832130 0.000000 6 N 5.895796 5.203389 6.231906 3.088017 1.348193 7 N 7.617012 5.371824 5.632141 4.460027 2.190068 8 N 2.554162 5.259351 7.416521 2.774404 4.358385 9 N 9.345094 12.691300 13.177738 9.032533 10.149314 10 C 7.181364 5.875935 6.198243 4.045360 2.079052 11 C 6.595155 4.062774 5.212995 3.771593 1.346074 12 C 4.082145 3.014662 5.819409 2.420245 1.442685 13 C 4.030374 2.884146 4.877173 1.400259 2.493413 14 C 2.843728 3.001170 5.875670 2.435815 3.841294 15 C 3.714203 3.809622 5.599398 2.948153 5.045916 16 C 1.736538 4.218829 7.161217 2.936510 4.250641 17 C 1.714008 6.320663 9.527834 4.987851 5.903038 18 C 2.541483 6.340430 8.785209 4.086974 5.318440 19 C 8.186116 11.573871 12.274901 7.997625 9.148234 20 C 3.980876 7.626932 9.489137 4.766859 6.027180 21 C 4.697982 8.715901 10.844381 6.089906 7.023076 22 C 6.071661 9.943274 11.644657 6.977576 7.932986 23 C 6.761597 10.213894 11.231661 6.782812 7.978639 24 C 6.292319 9.306459 9.928617 5.624386 7.115381 25 C 4.977390 7.985402 8.986813 4.485554 6.090992 26 C 5.255755 2.374225 3.622611 2.353469 3.021826 27 C 6.417351 3.623484 2.346008 2.642538 3.658382 28 C 7.585746 4.077983 1.340607 4.027825 4.680054 29 C 7.827119 3.615584 2.348804 4.939849 5.159405 30 C 6.910539 2.342822 3.606040 4.791377 4.727196 31 C 5.590314 1.354131 4.064713 3.680789 3.696745 32 H 7.958645 6.951021 6.861226 4.774662 3.120917 33 H 6.794817 3.464468 4.972744 4.250368 2.136359 34 H 4.125039 4.779874 5.735084 0.975352 3.190023 35 H 2.837851 2.280413 6.220944 3.353738 4.118998 36 H 2.449671 7.229982 10.607335 6.051926 6.827088 37 H 4.422245 8.722935 11.369955 6.590851 7.274449 38 H 6.770293 10.805728 12.693002 7.999776 8.783447 39 H 7.118043 9.749413 9.771626 5.811554 7.442817 40 H 4.918922 7.365190 7.976941 3.632665 5.589767 41 H 6.558010 4.511634 2.590805 2.242192 3.761010 42 H 8.860997 4.504017 2.591438 5.983625 6.128563 43 H 7.348241 2.553650 4.506439 5.760762 5.460248 44 H 4.157609 2.309338 6.128251 3.357542 2.073988 45 H 3.482592 3.832949 6.766295 2.730796 2.038835 46 H 4.209666 4.649943 5.476904 2.607621 5.160697 47 H 3.466782 4.391340 6.574081 3.932588 5.952673 48 H 4.608280 3.474732 4.879400 3.345543 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407462 6.399611 0.000000 9 N 9.147796 11.213777 7.629164 0.000000 10 C 1.320563 1.357126 5.695753 9.899245 0.000000 11 C 2.202454 1.319406 5.645944 11.307618 2.083457 12 C 2.425765 3.598468 3.370369 10.045705 3.464658 13 C 3.299296 4.400741 2.971883 10.016488 4.284942 14 C 4.597965 5.887669 2.477622 10.048622 5.715033 15 C 5.727989 6.915278 3.170475 10.356401 6.766445 16 C 4.681946 6.409823 1.303353 8.889252 5.953008 17 C 5.983620 8.011743 2.305145 7.757164 7.300063 18 C 5.197028 7.331407 1.377311 6.860091 6.498362 19 C 8.210855 10.337987 6.484090 1.162016 9.048421 20 C 5.583650 7.822411 2.460840 5.391209 6.796495 21 C 6.493418 8.751329 3.730156 4.830020 7.663067 22 C 7.220317 9.469298 4.874544 3.508034 8.277796 23 C 7.151575 9.348839 5.086615 2.591456 8.110750 24 C 6.331587 8.480462 4.247786 3.510868 7.290690 25 C 5.495860 7.678322 2.867037 4.833140 6.592650 26 C 4.047790 4.375078 4.429345 11.356325 4.673514 27 C 4.426987 4.466431 5.190010 11.531336 4.796112 28 C 5.519051 5.054725 6.539374 12.847359 5.656064 29 C 6.211254 5.533485 7.210301 13.932702 6.339031 30 C 5.947874 5.455637 6.688420 13.798171 6.246255 31 C 4.934768 4.898435 5.362025 12.575459 5.464408 32 H 2.099309 2.149225 6.308757 9.585669 1.081598 33 H 3.231160 2.146963 6.147788 12.257603 3.143788 34 H 3.198254 4.959871 1.940039 8.170491 4.321223 35 H 5.080255 6.138090 3.321387 10.944605 6.141168 36 H 6.850755 8.902052 3.348495 7.711341 8.151813 37 H 6.858185 9.078363 4.070707 5.633922 8.056088 38 H 8.050561 10.283037 5.833963 3.487421 9.077105 39 H 6.597375 8.623319 4.888295 3.493156 7.431843 40 H 5.087926 7.157649 2.517934 5.648651 6.159873 41 H 4.208764 4.508570 4.934879 10.726442 4.582079 42 H 7.160691 6.261815 8.283993 14.935708 7.167739 43 H 6.743645 6.137921 7.447229 14.707752 7.019575 44 H 3.253564 3.964672 4.090116 10.980795 4.115315 45 H 2.502582 4.182253 2.757487 9.223709 3.735551 46 H 5.619884 6.927995 2.987932 9.629814 6.637206 47 H 6.623555 7.908478 3.466879 10.530163 7.726163 48 H 6.082400 6.931894 4.177888 11.320029 6.979325 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369753 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876961 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965322 2.520031 1.502987 2.479412 17 C 7.200623 4.781512 4.814407 3.912117 4.671197 18 C 6.653074 4.379658 4.269474 3.668592 4.344504 19 C 10.345603 8.967812 8.932335 8.917768 9.256015 20 C 7.362036 5.360786 5.283602 4.931352 5.474613 21 C 8.355180 6.404894 6.529006 6.143684 6.764605 22 C 9.231533 7.485467 7.596207 7.341406 7.878848 23 C 9.227489 7.676950 7.631446 7.540365 7.927105 24 C 8.336204 6.830787 6.599285 6.595196 6.865314 25 C 7.360853 5.630846 5.342905 5.233305 5.556197 26 C 3.298552 2.513518 1.523521 2.534446 2.996442 27 C 3.697027 3.578311 2.531584 3.620625 3.664307 28 C 4.367195 4.718798 3.806458 4.768363 4.659545 29 C 4.692724 5.077796 4.349494 5.121801 5.099161 30 C 4.379334 4.391188 3.847979 4.419978 4.640409 31 C 3.689189 3.108519 2.562030 3.122544 3.617477 32 H 3.127792 4.450581 5.212155 6.616901 7.616001 33 H 1.081251 2.861439 3.567833 4.866349 5.897136 34 H 4.331523 2.644313 1.922165 2.491939 3.088016 35 H 4.919494 2.741597 2.168125 1.093890 2.155003 36 H 8.121465 5.739895 5.873732 4.948483 5.670690 37 H 8.602613 6.557091 6.819653 6.309582 7.042950 38 H 10.072243 8.348246 8.559023 8.273616 8.858619 39 H 8.581215 7.288117 6.941303 7.071723 7.207627 40 H 6.804981 5.139633 4.623223 4.606750 4.782804 41 H 3.967122 3.815767 2.721549 3.861045 3.816141 42 H 5.525354 6.125503 5.433292 6.173159 6.064326 43 H 5.038021 5.072265 4.697019 5.094319 5.353675 44 H 2.734467 1.091648 2.187359 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170089 46 H 6.042072 4.213963 2.776885 2.166411 1.092301 47 H 6.835205 4.710727 3.511545 2.171984 1.093121 48 H 5.861907 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027777 2.501814 3.716849 1.401822 22 C 5.975459 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941104 3.761869 2.452637 2.423041 25 C 4.156108 3.761260 2.484605 3.718625 1.401161 26 C 3.860881 6.241372 5.755243 10.300168 6.765642 27 C 4.871233 7.236133 6.556594 10.540038 7.376697 28 C 6.125651 8.527965 7.909056 11.876582 8.756631 29 C 6.573432 8.982760 8.551636 12.922258 9.550059 30 C 5.866975 8.208792 7.960306 12.737011 9.094014 31 C 4.524781 6.846636 6.606907 11.493847 7.764300 32 H 6.732516 7.888357 6.999166 8.828293 7.084311 33 H 5.726784 7.628261 7.211459 11.266671 8.067330 34 H 2.451106 4.200379 3.185383 7.108883 3.792866 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603444 2.937836 37 H 4.826411 2.740239 2.728118 4.582709 2.161614 38 H 6.864509 5.069588 4.647754 2.671565 3.407097 39 H 6.181802 5.880663 4.631872 2.674020 3.406832 40 H 3.774989 4.030334 2.683309 4.593831 2.150248 41 H 4.889463 7.136068 6.280209 9.778171 6.913800 42 H 7.638218 10.049853 9.628575 13.940965 10.620976 43 H 6.510787 8.766354 8.659653 13.628463 9.868001 44 H 3.388293 5.143686 5.011395 9.887133 6.131573 45 H 2.546024 3.913066 3.528330 8.131806 4.476683 46 H 2.764294 4.797992 4.187315 8.566600 5.081687 47 H 2.690426 4.481712 4.391625 9.421606 5.574943 48 H 3.434131 5.704598 5.400960 10.235576 6.523060 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037575 9.080584 9.038037 7.930086 6.717748 27 C 8.707708 9.617736 9.376170 8.155230 7.068215 28 C 10.090577 11.001324 10.736291 9.493970 8.430780 29 C 10.847232 11.857681 11.719393 10.532019 9.387541 30 C 10.325604 11.435599 11.459815 10.366952 9.134079 31 C 8.970751 10.104146 10.188849 9.147730 7.883574 32 H 7.856314 8.302366 8.032891 7.270485 6.765331 33 H 9.090368 10.050029 10.099627 9.188455 8.134063 34 H 5.120929 6.012330 5.856930 4.738858 3.549859 35 H 6.800439 8.070153 8.399507 7.541868 6.166789 36 H 2.929419 4.249300 5.271598 5.283629 4.287639 37 H 1.085257 2.133313 3.389058 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262520 9.057890 8.684981 7.412196 6.426481 42 H 11.924932 12.924527 12.757695 11.549932 10.427137 43 H 11.052780 12.215021 12.322644 11.275990 10.010520 44 H 7.097311 8.255486 8.567672 7.788526 6.551825 45 H 5.418651 6.521364 6.821676 6.100898 4.908282 46 H 6.437715 7.422970 7.300822 6.143207 4.914323 47 H 6.771959 7.925531 8.078722 7.113205 5.803282 48 H 7.827887 8.929388 8.929050 7.816098 6.534939 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649021 5.638953 6.474497 7.246076 7.254660 33 H 3.121902 3.604847 4.014667 4.035536 3.598859 34 H 3.194434 3.608134 4.993257 5.875260 5.633195 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295109 8.312033 9.598531 10.022266 9.203335 37 H 8.338182 9.149137 10.518421 11.160954 10.514986 38 H 10.059351 10.641778 12.027368 12.854171 12.386051 39 H 8.155198 8.196000 9.481345 10.612295 10.588836 40 H 5.897038 6.131529 7.471984 8.478087 8.316554 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320591 3.653300 4.737919 5.443995 5.226291 47 H 4.006246 4.726047 5.640880 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506808 0.000000 33 H 3.109047 4.159219 0.000000 34 H 4.433170 4.951921 4.910509 0.000000 35 H 2.824018 7.117040 4.795807 3.492954 0.000000 36 H 7.843561 8.688670 8.556244 5.241772 5.201964 37 H 9.137445 8.314998 9.275346 5.649668 6.813012 38 H 11.038916 9.057700 10.895963 7.036223 8.940043 39 H 9.446184 7.324362 9.455481 5.024286 8.080830 40 H 7.124853 6.403675 7.536427 2.762137 5.623177 41 H 3.368415 5.283102 4.149058 3.165933 4.518271 42 H 3.389596 8.032539 4.802523 6.928985 6.056086 43 H 2.135099 8.047849 4.126001 6.554353 4.566533 44 H 2.794039 5.150832 2.702164 3.633598 2.572182 45 H 4.099030 4.582084 3.798088 2.546474 3.019074 46 H 4.247937 7.379907 6.214301 2.662280 3.061599 47 H 4.429265 8.570764 6.827309 3.900317 2.516912 48 H 3.068390 7.874452 5.718111 3.756723 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309184 0.000000 38 H 4.710882 2.459149 0.000000 39 H 6.298181 4.957105 4.301407 0.000000 40 H 4.758627 4.297478 4.956861 2.475172 0.000000 41 H 8.213064 8.814995 10.103599 7.350949 5.444980 42 H 11.085361 12.244264 13.926203 11.589082 9.497653 43 H 9.711217 11.158532 13.134027 11.550480 9.235077 44 H 6.035315 7.109025 9.065041 8.302804 6.105029 45 H 4.819052 5.519099 7.341663 6.673162 4.592502 46 H 5.809599 6.874472 8.449169 6.369719 4.033428 47 H 5.372409 6.959715 8.856063 7.531653 5.145035 48 H 6.701146 8.108015 9.919669 8.081790 5.695746 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074724 1.773867 0.000000 46 H 3.492376 6.400438 6.061857 4.762900 4.395574 47 H 4.894387 6.878347 5.989842 4.918710 4.817703 48 H 3.550516 5.137172 4.551644 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0209890776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000026 0.000010 -0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3110 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000124 -0.000001101 -0.000000733 2 9 -0.000000080 -0.000000191 -0.000000195 3 9 0.000000926 0.000001385 0.000000578 4 8 0.000000302 0.000000540 -0.000000061 5 7 -0.000000937 0.000000513 0.000001210 6 7 -0.000000633 0.000000061 0.000000034 7 7 -0.000000677 0.000000997 0.000001293 8 7 -0.000000022 -0.000000391 -0.000000473 9 7 -0.000000366 -0.000000120 -0.000000004 10 6 -0.000001027 0.000000867 0.000001391 11 6 -0.000000645 -0.000000160 0.000000422 12 6 -0.000000330 0.000000167 0.000000280 13 6 0.000000122 0.000000095 0.000000020 14 6 0.000000296 -0.000000346 -0.000000406 15 6 0.000000769 -0.000000142 -0.000000537 16 6 0.000000174 -0.000000552 -0.000000312 17 6 -0.000000264 -0.000001043 -0.000000761 18 6 -0.000000038 -0.000000591 -0.000000564 19 6 -0.000000159 -0.000000058 -0.000000010 20 6 -0.000000136 -0.000000545 -0.000000415 21 6 -0.000000366 -0.000000881 -0.000000320 22 6 -0.000000382 -0.000000760 -0.000000377 23 6 -0.000000218 -0.000000382 -0.000000076 24 6 0.000000085 -0.000000052 0.000000093 25 6 0.000000086 -0.000000095 -0.000000254 26 6 0.000000330 0.000000286 0.000000127 27 6 0.000000472 0.000000761 0.000000404 28 6 0.000000743 0.000001008 0.000000289 29 6 0.000000628 0.000000786 0.000000332 30 6 0.000000334 0.000000410 0.000000201 31 6 0.000000287 0.000000224 -0.000000051 32 1 -0.000000991 0.000000879 0.000001286 33 1 -0.000000692 0.000000485 0.000000657 34 1 0.000000101 0.000000104 0.000000151 35 1 0.000000182 -0.000000433 -0.000000470 36 1 -0.000000420 -0.000001327 -0.000000866 37 1 -0.000000633 -0.000001161 -0.000000562 38 1 -0.000000668 -0.000000943 -0.000000415 39 1 0.000000259 0.000000307 0.000000061 40 1 0.000000337 0.000000073 -0.000000115 41 1 0.000000609 0.000000873 0.000000405 42 1 0.000000772 0.000001014 0.000000368 43 1 0.000000315 0.000000269 0.000000028 44 1 -0.000000579 -0.000000257 0.000000183 45 1 -0.000000529 -0.000000269 0.000000049 46 1 0.000000918 0.000000095 -0.000000486 47 1 0.000000933 -0.000000416 -0.000000869 48 1 0.000000934 0.000000016 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000076 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -2.73D-11 DEPred=-2.83D-11 R= 9.64D-01 Trust test= 9.64D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.23514745D-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= 2.41177675D-03 Quartic linear search produced a step of -0.24465. Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 -0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 -0.00000 0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 0.00000 0.00000 2.53338 R5 2.64611 -0.00000 -0.00000 0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 -0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 0.00000 2.06292 R20 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 -0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 -0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 -0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05084 0.00000 -0.00000 0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 -0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -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 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.161692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972963 6.685672 2 9 0 -2.018491 10.802725 2.800188 3 9 0 2.366581 9.395225 -0.054842 4 8 0 1.083379 8.432581 4.455567 5 7 0 1.115328 11.190452 5.099052 6 7 0 2.097017 10.918154 5.982094 7 7 0 2.730039 12.575657 4.579135 8 7 0 -0.484681 7.382119 6.489045 9 7 0 3.758508 4.215860 11.982160 10 6 0 3.039206 11.773546 5.629289 11 6 0 1.511137 12.175296 4.271204 12 6 0 -0.112708 10.433345 5.106645 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349036 8.335051 4.371636 15 6 0 -1.352166 7.108863 3.451824 16 6 0 -1.469123 7.889807 5.802128 17 6 0 -2.181894 7.279900 8.045553 18 6 0 -0.861539 7.036547 7.767929 19 6 0 2.977798 4.698285 11.269392 20 6 0 0.125556 6.445497 8.681323 21 6 0 -0.111886 6.374211 10.061049 22 6 0 0.817394 5.800603 10.912233 23 6 0 2.015280 5.290109 10.393830 24 6 0 2.267846 5.364686 9.018324 25 6 0 1.329311 5.937610 8.175085 26 6 0 0.056488 9.651385 2.723856 27 6 0 1.173934 9.306751 1.963454 28 6 0 1.281485 9.742308 0.651788 29 6 0 0.308413 10.522357 0.047125 30 6 0 -0.810993 10.873873 0.793773 31 6 0 -0.916155 10.437338 2.103754 32 1 0 3.982962 11.823872 6.155260 33 1 0 0.886124 12.564636 3.479448 34 1 0 0.931541 8.013624 5.323169 35 1 0 -2.212458 8.963223 4.133943 36 1 0 -2.731946 7.071854 8.951961 37 1 0 -1.023992 6.787157 10.479762 38 1 0 0.627663 5.752058 11.979102 39 1 0 3.196174 4.971102 8.618304 40 1 0 1.519921 5.990291 7.109031 41 1 0 1.954617 8.701586 2.407154 42 1 0 0.428279 10.844597 -0.981047 43 1 0 -1.604695 11.481727 0.373491 44 1 0 -0.937385 11.088951 4.820667 45 1 0 -0.265811 10.108328 6.137470 46 1 0 -0.463402 6.500615 3.634184 47 1 0 -2.239512 6.496781 3.633171 48 1 0 -1.354666 7.415211 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430685 3.905883 5.599205 2.832128 0.000000 6 N 5.895805 5.203389 6.231900 3.088013 1.348193 7 N 7.617020 5.371822 5.632139 4.460027 2.190068 8 N 2.554162 5.259352 7.416519 2.774404 4.358384 9 N 9.345094 12.691300 13.177735 9.032533 10.149311 10 C 7.181373 5.875934 6.198241 4.045360 2.079052 11 C 6.595163 4.062771 5.212989 3.771589 1.346074 12 C 4.082153 3.014663 5.819409 2.420244 1.442685 13 C 4.030377 2.884147 4.877173 1.400259 2.493412 14 C 2.843728 3.001172 5.875669 2.435815 3.841294 15 C 3.714199 3.809624 5.599396 2.948153 5.045915 16 C 1.736538 4.218831 7.161216 2.936511 4.250642 17 C 1.714008 6.320668 9.527834 4.987853 5.903046 18 C 2.541483 6.340432 8.785208 4.086974 5.318443 19 C 8.186116 11.573871 12.274898 7.997625 9.148231 20 C 3.980876 7.626934 9.489135 4.766859 6.027181 21 C 4.697982 8.715904 10.844381 6.089908 7.023080 22 C 6.071661 9.943276 11.644657 6.977578 7.932989 23 C 6.761597 10.213894 11.231658 6.782812 7.978636 24 C 6.292320 9.306458 9.928613 5.624384 7.115374 25 C 4.977390 7.985401 8.986809 4.485552 6.090986 26 C 5.255757 2.374225 3.622611 2.353468 3.021825 27 C 6.417351 3.623484 2.346008 2.642537 3.658380 28 C 7.585747 4.077983 1.340607 4.027823 4.680052 29 C 7.827121 3.615584 2.348804 4.939848 5.159402 30 C 6.910543 2.342822 3.606040 4.791376 4.727194 31 C 5.590318 1.354131 4.064713 3.680789 3.696743 32 H 7.958654 6.951021 6.861223 4.774662 3.120917 33 H 6.794824 3.464464 4.972738 4.250364 2.136359 34 H 4.125040 4.779875 5.735082 0.975353 3.190023 35 H 2.837852 2.280415 6.220944 3.353738 4.118998 36 H 2.449671 7.229988 10.607334 6.051928 6.827098 37 H 4.422245 8.722939 11.369956 6.590854 7.274458 38 H 6.770293 10.805731 12.693003 7.999779 8.783452 39 H 7.118043 9.749411 9.771620 5.811550 7.442806 40 H 4.918923 7.365189 7.976935 3.632660 5.589757 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.860999 4.504017 2.591438 5.983623 6.128560 43 H 7.348245 2.553650 4.506439 5.760762 5.460246 44 H 4.157615 2.309340 6.128253 3.357542 2.073989 45 H 3.482602 3.832952 6.766294 2.730795 2.038835 46 H 4.209660 4.649946 5.476905 2.607621 5.160697 47 H 3.466776 4.391340 6.574079 3.932589 5.952672 48 H 4.608277 3.474733 4.879397 3.345540 5.255728 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407461 6.399611 0.000000 9 N 9.147792 11.213774 7.629164 0.000000 10 C 1.320563 1.357126 5.695752 9.899241 0.000000 11 C 2.202454 1.319406 5.645942 11.307614 2.083457 12 C 2.425765 3.598468 3.370367 10.045702 3.464658 13 C 3.299294 4.400741 2.971882 10.016487 4.284942 14 C 4.597964 5.887669 2.477622 10.048622 5.715033 15 C 5.727987 6.915277 3.170475 10.356403 6.766445 16 C 4.681947 6.409825 1.303353 8.889252 5.953011 17 C 5.983630 8.011752 2.305145 7.757164 7.300073 18 C 5.197032 7.331411 1.377311 6.860091 6.498366 19 C 8.210851 10.337984 6.484091 1.162016 9.048417 20 C 5.583651 7.822412 2.460840 5.391209 6.796497 21 C 6.493424 8.751335 3.730157 4.830020 7.663074 22 C 7.220321 9.469302 4.874544 3.508034 8.277801 23 C 7.151572 9.348838 5.086615 2.591456 8.110748 24 C 6.331579 8.480456 4.247786 3.510868 7.290682 25 C 5.495853 7.678317 2.867037 4.833140 6.592644 26 C 4.047787 4.375077 4.429344 11.356323 4.673512 27 C 4.426982 4.466429 5.190009 11.531334 4.796110 28 C 5.519046 5.054723 6.539373 12.847357 5.656061 29 C 6.211250 5.533482 7.210301 13.932700 6.339028 30 C 5.947870 5.455634 6.688420 13.798169 6.246252 31 C 4.934765 4.898433 5.362025 12.575458 5.464406 32 H 2.099310 2.149225 6.308757 9.585666 1.081598 33 H 3.231160 2.146963 6.147785 12.257599 3.143788 34 H 3.198252 4.959871 1.940039 8.170490 4.321224 35 H 5.080255 6.138090 3.321387 10.944606 6.141169 36 H 6.850768 8.902063 3.348495 7.711342 8.151825 37 H 6.858196 9.078374 4.070707 5.633921 8.056100 38 H 8.050568 10.283044 5.833963 3.487421 9.077113 39 H 6.597361 8.623306 4.888296 3.493156 7.431829 40 H 5.087913 7.157639 2.517935 5.648651 6.159862 41 H 4.208759 4.508570 4.934876 10.726440 4.582077 42 H 7.160686 6.261812 8.283992 14.935706 7.167735 43 H 6.743642 6.137918 7.447229 14.707752 7.019572 44 H 3.253564 3.964672 4.090114 10.980791 4.115315 45 H 2.502582 4.182252 2.757486 9.223704 3.735550 46 H 5.619882 6.927995 2.987931 9.629815 6.637206 47 H 6.623554 7.908477 3.466882 10.530169 7.726164 48 H 6.082395 6.931891 4.177888 11.320030 6.979322 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789380 2.543931 1.564331 0.000000 15 C 5.876958 3.914955 2.558541 1.532841 0.000000 16 C 5.439770 2.965324 2.520032 1.502987 2.479412 17 C 7.200630 4.781519 4.814409 3.912116 4.671193 18 C 6.653076 4.379660 4.269474 3.668592 4.344503 19 C 10.345599 8.967808 8.932334 8.917768 9.256016 20 C 7.362036 5.360786 5.283601 4.931352 5.474612 21 C 8.355184 6.404896 6.529007 6.143684 6.764604 22 C 9.231536 7.485468 7.596208 7.341406 7.878848 23 C 9.227486 7.676948 7.631445 7.540365 7.927106 24 C 8.336196 6.830781 6.599283 6.595196 6.865316 25 C 7.360847 5.630841 5.342903 5.233305 5.556199 26 C 3.298547 2.513518 1.523521 2.534446 2.996442 27 C 3.697022 3.578311 2.531584 3.620624 3.664306 28 C 4.367189 4.718798 3.806458 4.768362 4.659544 29 C 4.692718 5.077796 4.349494 5.121801 5.099161 30 C 4.379329 4.391188 3.847979 4.419979 4.640410 31 C 3.689185 3.108520 2.562030 3.122545 3.617477 32 H 3.127792 4.450581 5.212156 6.616902 7.616001 33 H 1.081251 2.861439 3.567830 4.866346 5.897132 34 H 4.331521 2.644312 1.922165 2.491939 3.088016 35 H 4.919493 2.741598 2.168125 1.093890 2.155003 36 H 8.121475 5.739903 5.873735 4.948483 5.670685 37 H 8.602622 6.557096 6.819656 6.309582 7.042948 38 H 10.072249 8.348249 8.559025 8.273616 8.858618 39 H 8.581202 7.288109 6.941299 7.071723 7.207630 40 H 6.804970 5.139626 4.623219 4.606750 4.782808 41 H 3.967117 3.815766 2.721548 3.861044 3.816139 42 H 5.525349 6.125503 5.433292 6.173159 6.064325 43 H 5.038017 5.072266 4.697019 5.094320 5.353676 44 H 2.734468 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726913 4.170090 46 H 6.042069 4.213964 2.776886 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861901 4.238155 2.825146 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027777 2.501814 3.716848 1.401822 22 C 5.975459 4.404759 3.772668 2.451532 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539413 4.941105 3.761869 2.452637 2.423041 25 C 4.156108 3.761261 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300167 6.765642 27 C 4.871232 7.236133 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876580 8.756630 29 C 6.573433 8.982761 8.551636 12.922256 9.550058 30 C 5.866976 8.208795 7.960306 12.737010 9.094014 31 C 4.524782 6.846639 6.606908 11.493846 7.764301 32 H 6.732518 7.888367 6.999170 8.828289 7.084313 33 H 5.726784 7.628268 7.211460 11.266667 8.067331 34 H 2.451106 4.200381 3.185384 7.108882 3.792866 35 H 2.118398 4.258544 4.329309 9.800157 5.699467 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826411 2.740239 2.728118 4.582709 2.161614 38 H 6.864509 5.069588 4.647753 2.671565 3.407097 39 H 6.181803 5.880664 4.631872 2.674020 3.406832 40 H 3.774989 4.030335 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280207 9.778169 6.913798 42 H 7.638219 10.049854 9.628575 13.940963 10.620975 43 H 6.510789 8.766358 8.659655 13.628462 9.868002 44 H 3.388294 5.143691 5.011396 9.887129 6.131572 45 H 2.546026 3.913075 3.528332 8.131801 4.476683 46 H 2.764292 4.797986 4.187312 8.566600 5.081685 47 H 2.690427 4.481708 4.391626 9.421612 5.574946 48 H 3.434131 5.704596 5.400958 10.235577 6.523059 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037576 9.080585 9.038037 7.930084 6.717745 27 C 8.707708 9.617736 9.376168 8.155227 7.068212 28 C 10.090577 11.001324 10.736289 9.493967 8.430777 29 C 10.847233 11.857681 11.719391 10.532017 9.387538 30 C 10.325605 11.435600 11.459814 10.366949 9.134077 31 C 8.970752 10.104147 10.188848 9.147729 7.883573 32 H 7.856321 8.302372 8.032889 7.270478 6.765326 33 H 9.090372 10.050032 10.099624 9.188448 8.134057 34 H 5.120930 6.012331 5.856930 4.738856 3.549856 35 H 6.800439 8.070154 8.399507 7.541868 6.166789 36 H 2.929419 4.249301 5.271598 5.283630 4.287639 37 H 1.085257 2.133313 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262520 9.057889 8.684979 7.412192 6.426477 42 H 11.924933 12.924527 12.757693 11.549929 10.427134 43 H 11.052782 12.215022 12.322644 11.275988 10.010519 44 H 7.097312 8.255486 8.567669 7.788520 6.551820 45 H 5.418653 6.521364 6.821672 6.100892 4.908276 46 H 6.437712 7.422968 7.300822 6.143209 4.914324 47 H 6.771959 7.925533 8.078727 7.113212 5.803288 48 H 7.827886 8.929387 8.929050 7.816099 6.534939 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649020 5.638951 6.474495 7.246073 7.254657 33 H 3.121897 3.604842 4.014661 4.035530 3.598853 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203339 37 H 8.338185 9.149139 10.518422 11.160956 10.514989 38 H 10.059352 10.641779 12.027369 12.854172 12.386053 39 H 8.155194 8.195995 9.481340 10.612290 10.588833 40 H 5.897034 6.131523 7.471979 8.478083 8.316551 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320593 3.653301 4.737920 5.443997 5.226293 47 H 4.006245 4.726045 5.640878 5.962961 5.409416 48 H 2.663618 3.188234 3.928228 4.239074 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506806 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951922 4.910507 0.000000 35 H 2.824019 7.117041 4.795805 3.492954 0.000000 36 H 7.843565 8.688682 8.556254 5.241774 5.201965 37 H 9.137448 8.315011 9.275354 5.649671 6.813012 38 H 11.038918 9.057709 10.895968 7.036225 8.940044 39 H 9.446181 7.324348 9.455470 5.024282 8.080830 40 H 7.124850 6.403664 7.536416 2.762131 5.623178 41 H 3.368415 5.283101 4.149053 3.165931 4.518270 42 H 3.389596 8.032535 4.802517 6.928984 6.056086 43 H 2.135099 8.047846 4.125996 6.554353 4.566535 44 H 2.794041 5.150831 2.702165 3.633597 2.572183 45 H 4.099031 4.582083 3.798089 2.546473 3.019076 46 H 4.247939 7.379908 6.214298 2.662279 3.061599 47 H 4.429264 8.570765 6.827305 3.900318 2.516911 48 H 3.068390 7.874449 5.718105 3.756721 2.475629 36 37 38 39 40 36 H 0.000000 37 H 2.309185 0.000000 38 H 4.710882 2.459149 0.000000 39 H 6.298181 4.957104 4.301407 0.000000 40 H 4.758628 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.814996 10.103599 7.350943 5.444973 42 H 11.085362 12.244266 13.926204 11.589078 9.497649 43 H 9.711221 11.158536 13.134029 11.550477 9.235074 44 H 6.035322 7.109029 9.065042 8.302796 6.105022 45 H 4.819062 5.519105 7.341665 6.673152 4.592493 46 H 5.809591 6.874468 8.449166 6.369722 4.033431 47 H 5.372404 6.959714 8.856064 7.531661 5.145044 48 H 6.701142 8.108014 9.919668 8.081791 5.695748 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965286 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492376 6.400440 6.061860 4.762901 4.395574 47 H 4.894384 6.878344 5.989841 4.918710 4.817705 48 H 3.550511 5.137170 4.551645 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210678848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000000 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3110 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000133 -0.000001114 -0.000000792 2 9 -0.000000051 -0.000000207 -0.000000148 3 9 0.000000920 0.000001390 0.000000584 4 8 0.000000243 0.000000360 0.000000158 5 7 -0.000000547 0.000000097 0.000000536 6 7 -0.000000835 0.000000564 0.000000812 7 7 -0.000000724 0.000000553 0.000000925 8 7 0.000000018 -0.000000421 -0.000000380 9 7 -0.000000288 -0.000000084 0.000000045 10 6 -0.000000924 0.000000721 0.000001177 11 6 -0.000000879 0.000000718 0.000000998 12 6 -0.000000307 -0.000000096 0.000000098 13 6 0.000000058 0.000000052 0.000000028 14 6 0.000000312 -0.000000317 -0.000000413 15 6 0.000000759 -0.000000165 -0.000000560 16 6 0.000000106 -0.000000511 -0.000000469 17 6 -0.000000158 -0.000000971 -0.000000684 18 6 -0.000000089 -0.000000713 -0.000000481 19 6 -0.000000077 -0.000000277 0.000000109 20 6 -0.000000150 -0.000000527 -0.000000371 21 6 -0.000000452 -0.000000893 -0.000000467 22 6 -0.000000538 -0.000000639 -0.000000298 23 6 -0.000000225 -0.000000305 -0.000000162 24 6 0.000000061 -0.000000035 -0.000000171 25 6 0.000000103 -0.000000044 -0.000000183 26 6 0.000000292 0.000000324 0.000000094 27 6 0.000000533 0.000000760 0.000000315 28 6 0.000000738 0.000000985 0.000000342 29 6 0.000000624 0.000000817 0.000000313 30 6 0.000000362 0.000000413 0.000000138 31 6 0.000000229 0.000000189 -0.000000013 32 1 -0.000001006 0.000000852 0.000001276 33 1 -0.000000648 0.000000474 0.000000742 34 1 0.000000140 0.000000198 0.000000042 35 1 0.000000201 -0.000000425 -0.000000464 36 1 -0.000000365 -0.000001318 -0.000000866 37 1 -0.000000617 -0.000001136 -0.000000554 38 1 -0.000000655 -0.000000928 -0.000000334 39 1 0.000000289 0.000000257 0.000000064 40 1 0.000000322 0.000000038 -0.000000125 41 1 0.000000601 0.000000897 0.000000382 42 1 0.000000767 0.000001013 0.000000373 43 1 0.000000305 0.000000268 0.000000034 44 1 -0.000000539 -0.000000224 0.000000146 45 1 -0.000000558 -0.000000290 0.000000101 46 1 0.000000923 0.000000091 -0.000000509 47 1 0.000000935 -0.000000409 -0.000000846 48 1 0.000000928 0.000000016 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000034 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 4.00D-11 DEPred=-1.16D-11 R=-3.44D+00 Trust test=-3.44D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.72267569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.01295 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000015 0.000004 NO Predicted change in Energy=-7.901458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972971 6.685676 2 9 0 -2.018492 10.802724 2.800184 3 9 0 2.366580 9.395219 -0.054843 4 8 0 1.083376 8.432581 4.455567 5 7 0 1.115329 11.190451 5.099053 6 7 0 2.097011 10.918155 5.982104 7 7 0 2.730052 12.575641 4.579134 8 7 0 -0.484682 7.382121 6.489046 9 7 0 3.758512 4.215860 11.982155 10 6 0 3.039208 11.773538 5.629298 11 6 0 1.511148 12.175288 4.271202 12 6 0 -0.112708 10.433348 5.106642 13 6 0 -0.057033 9.194295 4.172750 14 6 0 -1.349039 8.335054 4.371638 15 6 0 -1.352173 7.108865 3.451826 16 6 0 -1.469125 7.889811 5.802130 17 6 0 -2.181892 7.279909 8.045557 18 6 0 -0.861539 7.036551 7.767931 19 6 0 2.977802 4.698286 11.269388 20 6 0 0.125557 6.445500 8.681324 21 6 0 -0.111895 6.374188 10.061047 22 6 0 0.817386 5.800580 10.912229 23 6 0 2.015283 5.290111 10.393828 24 6 0 2.267859 5.364713 9.018325 25 6 0 1.329323 5.937638 8.175088 26 6 0 0.056486 9.651384 2.723854 27 6 0 1.173932 9.306748 1.963453 28 6 0 1.281484 9.742303 0.651787 29 6 0 0.308412 10.522351 0.047122 30 6 0 -0.810994 10.873869 0.793769 31 6 0 -0.916157 10.437336 2.103751 32 1 0 3.982962 11.823862 6.155273 33 1 0 0.886142 12.564626 3.479440 34 1 0 0.931537 8.013626 5.323170 35 1 0 -2.212460 8.963227 4.133946 36 1 0 -2.731944 7.071867 8.951967 37 1 0 -1.024011 6.787113 10.479759 38 1 0 0.627646 5.752015 11.979096 39 1 0 3.196196 4.971148 8.618306 40 1 0 1.519941 5.990337 7.109036 41 1 0 1.954615 8.701584 2.407154 42 1 0 0.428279 10.844591 -0.981050 43 1 0 -1.604695 11.481722 0.373486 44 1 0 -0.937383 11.088956 4.820661 45 1 0 -0.265816 10.108333 6.137467 46 1 0 -0.463407 6.500619 3.634181 47 1 0 -2.239517 6.496782 3.633179 48 1 0 -1.354681 7.415212 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898401 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641966 4.240219 4.787179 0.000000 5 N 5.430682 3.905889 5.599207 2.832126 0.000000 6 N 5.895796 5.203394 6.231912 3.088017 1.348193 7 N 7.617017 5.371832 5.632134 4.460018 2.190068 8 N 2.554162 5.259354 7.416518 2.774403 4.358382 9 N 9.345095 12.691302 13.177730 9.032531 10.149307 10 C 7.181365 5.875943 6.198248 4.045358 2.079053 11 C 6.595163 4.062781 5.212985 3.771583 1.346074 12 C 4.082152 3.014664 5.819408 2.420244 1.442685 13 C 4.030377 2.884147 4.877173 1.400259 2.493413 14 C 2.843728 3.001172 5.875671 2.435815 3.841293 15 C 3.714199 3.809621 5.599399 2.948155 5.045916 16 C 1.736538 4.218832 7.161216 2.936510 4.250640 17 C 1.714008 6.320669 9.527834 4.987851 5.903041 18 C 2.541483 6.340435 8.785207 4.086973 5.318440 19 C 8.186118 11.573873 12.274892 7.997623 9.148226 20 C 3.980877 7.626936 9.489132 4.766857 6.027178 21 C 4.697982 8.715915 10.844386 6.089915 7.023094 22 C 6.071661 9.943285 11.644659 6.977583 7.933000 23 C 6.761598 10.213896 11.231654 6.782810 7.978632 24 C 6.292321 9.306452 9.928601 5.624374 7.115353 25 C 4.977392 7.985394 8.986797 4.485540 6.090963 26 C 5.255758 2.374225 3.622611 2.353468 3.021828 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585748 4.077983 1.340607 4.027823 4.680055 29 C 7.827123 3.615584 2.348804 4.939848 5.159407 30 C 6.910545 2.342822 3.606040 4.791376 4.727200 31 C 5.590320 1.354131 4.064713 3.680789 3.696749 32 H 7.958644 6.951029 6.861234 4.774661 3.120917 33 H 6.794828 3.464476 4.972724 4.250355 2.136359 34 H 4.125037 4.779874 5.735082 0.975353 3.190020 35 H 2.837852 2.280415 6.220947 3.353738 4.118997 36 H 2.449670 7.229989 10.607334 6.051927 6.827092 37 H 4.422244 8.722958 11.369968 6.590868 7.274487 38 H 6.770292 10.805745 12.693010 7.999788 8.783473 39 H 7.118045 9.749399 9.771600 5.811533 7.442773 40 H 4.918925 7.365174 7.976916 3.632636 5.589716 41 H 6.558010 4.511634 2.590806 2.242190 3.761007 42 H 8.861001 4.504017 2.591437 5.983623 6.128565 43 H 7.348248 2.553650 4.506439 5.760762 5.460253 44 H 4.157620 2.309341 6.128250 3.357542 2.073989 45 H 3.482597 3.832950 6.766294 2.730796 2.038834 46 H 4.209664 4.649940 5.476900 2.607621 5.160695 47 H 3.466775 4.391340 6.574084 3.932589 5.952672 48 H 4.608275 3.474728 4.879406 3.345548 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407456 6.399604 0.000000 9 N 9.147784 11.213759 7.629165 0.000000 10 C 1.320563 1.357126 5.695745 9.899227 0.000000 11 C 2.202454 1.319406 5.645939 11.307605 2.083457 12 C 2.425764 3.598468 3.370369 10.045705 3.464658 13 C 3.299297 4.400738 2.971882 10.016487 4.284943 14 C 4.597964 5.887667 2.477622 10.048622 5.715032 15 C 5.727990 6.915275 3.170476 10.356404 6.766446 16 C 4.681942 6.409821 1.303353 8.889253 5.953005 17 C 5.983618 8.011745 2.305145 7.757165 7.300061 18 C 5.197023 7.331403 1.377311 6.860092 6.498356 19 C 8.210843 10.337969 6.484091 1.162016 9.048402 20 C 5.583642 7.822403 2.460840 5.391210 6.796485 21 C 6.493434 8.751346 3.730159 4.830020 7.663083 22 C 7.220329 9.469310 4.874546 3.508034 8.277806 23 C 7.151564 9.348824 5.086615 2.591456 8.110733 24 C 6.331552 8.480420 4.247784 3.510869 7.290647 25 C 5.495823 7.678282 2.867034 4.833140 6.592608 26 C 4.047795 4.375077 4.429344 11.356322 4.673518 27 C 4.426993 4.466426 5.190008 11.531331 4.796116 28 C 5.519057 5.054722 6.539373 12.847353 5.656070 29 C 6.211261 5.533487 7.210301 13.932697 6.339038 30 C 5.947880 5.455642 6.688420 13.798169 6.246263 31 C 4.934774 4.898440 5.362026 12.575459 5.464415 32 H 2.099310 2.149225 6.308748 9.585646 1.081598 33 H 3.231160 2.146964 6.147784 12.257592 3.143788 34 H 3.198252 4.959862 1.940037 8.170490 4.321219 35 H 5.080253 6.138090 3.321387 10.944606 6.141168 36 H 6.850753 8.902055 3.348495 7.711344 8.151811 37 H 6.858221 9.078404 4.070713 5.633921 8.056126 38 H 8.050586 10.283064 5.833966 3.487421 9.077130 39 H 6.597322 8.623254 4.888292 3.493157 7.431778 40 H 5.087865 7.157583 2.517929 5.648651 6.159806 41 H 4.208768 4.508561 4.934875 10.726435 4.582080 42 H 7.160698 6.261817 8.283993 14.935703 7.167747 43 H 6.743652 6.137929 7.447230 14.707752 7.019584 44 H 3.253563 3.964675 4.090119 10.980796 4.115315 45 H 2.502580 4.182253 2.757488 9.223711 3.735549 46 H 5.619885 6.927987 2.987935 9.629818 6.637204 47 H 6.623554 7.908475 3.466878 10.530164 7.726162 48 H 6.082404 6.931894 4.177890 11.320033 6.979330 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965324 2.520032 1.502987 2.479412 17 C 7.200628 4.781518 4.814409 3.912116 4.671194 18 C 6.653073 4.379662 4.269475 3.668593 4.344504 19 C 10.345591 8.967811 8.932334 8.917768 9.256017 20 C 7.362032 5.360788 5.283602 4.931353 5.474613 21 C 8.355199 6.404913 6.529016 6.143687 6.764602 22 C 9.231546 7.485483 7.596215 7.341409 7.878846 23 C 9.227479 7.676951 7.631445 7.540366 7.927107 24 C 8.336170 6.830771 6.599274 6.595194 6.865320 25 C 7.360820 5.630828 5.342893 5.233303 5.556203 26 C 3.298548 2.513518 1.523521 2.534446 2.996442 27 C 3.697018 3.578311 2.531584 3.620625 3.664308 28 C 4.367188 4.718797 3.806458 4.768364 4.659545 29 C 4.692721 5.077796 4.349494 5.121802 5.099161 30 C 4.379336 4.391189 3.847979 4.419980 4.640409 31 C 3.689191 3.108521 2.562031 3.122545 3.617476 32 H 3.127793 4.450581 5.212157 6.616900 7.616002 33 H 1.081251 2.861440 3.567827 4.866347 5.897130 34 H 4.331515 2.644312 1.922164 2.491938 3.088017 35 H 4.919495 2.741596 2.168124 1.093890 2.155003 36 H 8.121471 5.739901 5.873734 4.948482 5.670686 37 H 8.602654 6.557125 6.819673 6.309589 7.042944 38 H 10.072270 8.348270 8.559036 8.273620 8.858615 39 H 8.581161 7.288090 6.941285 7.071719 7.207635 40 H 6.804925 5.139598 4.623199 4.606744 4.782816 41 H 3.967110 3.815765 2.721548 3.861045 3.816142 42 H 5.525352 6.125503 5.433292 6.173160 6.064326 43 H 5.038026 5.072266 4.697020 5.094321 5.353674 44 H 2.734470 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042064 4.213963 2.776884 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268665 1.429442 2.799761 24 C 5.539412 4.941107 3.761870 2.452637 2.423041 25 C 4.156106 3.761264 2.484606 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236133 6.556592 10.540033 7.376694 28 C 6.125652 8.527965 7.909055 11.876576 8.756628 29 C 6.573434 8.982762 8.551636 12.922254 9.550057 30 C 5.866977 8.208796 7.960308 12.737009 9.094015 31 C 4.524783 6.846641 6.606910 11.493847 7.764302 32 H 6.732511 7.888352 6.999157 8.828270 7.084298 33 H 5.726785 7.628269 7.211460 11.266661 8.067328 34 H 2.451104 4.200378 3.185382 7.108881 3.792864 35 H 2.118397 4.258544 4.329309 9.800157 5.699467 36 H 3.490733 1.080471 2.213956 6.603448 2.937838 37 H 4.826415 2.740233 2.728118 4.582709 2.161615 38 H 6.864512 5.069585 4.647754 2.671565 3.407098 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030340 2.683311 4.593831 2.150249 41 H 4.889461 7.136066 6.280206 9.778164 6.913795 42 H 7.638220 10.049855 9.628576 13.940960 10.620975 43 H 6.510790 8.766360 8.659656 13.628462 9.868003 44 H 3.388298 5.143695 5.011402 9.887135 6.131578 45 H 2.546024 3.913072 3.528334 8.131807 4.476687 46 H 2.764295 4.797991 4.187317 8.566605 5.081689 47 H 2.690424 4.481705 4.391622 9.421607 5.574941 48 H 3.434131 5.704595 5.400960 10.235580 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037585 9.080591 9.038036 7.930075 6.717736 27 C 8.707714 9.617740 9.376165 8.155216 7.068200 28 C 10.090584 11.001329 10.736286 9.493956 8.430766 29 C 10.847240 11.857687 11.719389 10.532007 9.387528 30 C 10.325614 11.435607 11.459814 10.366941 9.134068 31 C 8.970762 10.104155 10.188849 9.147721 7.883564 32 H 7.856327 8.302374 8.032870 7.270437 6.765285 33 H 9.090388 10.050044 10.099618 9.188424 8.134033 34 H 5.120936 6.012336 5.856929 4.738847 3.549845 35 H 6.800443 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271601 5.283635 4.287645 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262524 9.057892 8.684975 7.412180 6.426464 42 H 11.924940 12.924532 12.757691 11.549919 10.427124 43 H 11.052792 12.215030 12.322644 11.275980 10.010511 44 H 7.097332 8.255504 8.567674 7.788513 6.551810 45 H 5.418673 6.521381 6.821678 6.100884 4.908265 46 H 6.437713 7.422969 7.300826 6.143216 4.914332 47 H 6.771948 7.925523 8.078722 7.113214 5.803291 48 H 7.827886 8.929388 8.929053 7.816104 6.534945 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649027 5.638960 6.474506 7.246086 7.254669 33 H 3.121894 3.604831 4.014651 4.035525 3.598856 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295110 8.312033 9.598532 10.022269 9.203340 37 H 8.338201 9.149152 10.518436 11.160972 10.515006 38 H 10.059364 10.641788 12.027378 12.854183 12.386065 39 H 8.155179 8.195977 9.481322 10.612273 10.588818 40 H 5.897015 6.131503 7.471959 8.478065 8.316534 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974613 4.910840 4.965855 4.034612 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320587 3.653296 4.737914 5.443990 5.226286 47 H 4.006247 4.726048 5.640883 5.962966 5.409420 48 H 2.663621 3.188242 3.928235 4.239077 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109046 4.159219 0.000000 34 H 4.433170 4.951918 4.910499 0.000000 35 H 2.824020 7.117039 4.795809 3.492952 0.000000 36 H 7.843566 8.688665 8.556255 5.241771 5.201964 37 H 9.137465 8.315034 9.275387 5.649683 6.813019 38 H 11.038930 9.057724 10.895991 7.036233 8.940048 39 H 9.446167 7.324289 9.455432 5.024268 8.080825 40 H 7.124833 6.403604 7.536375 2.762107 5.623171 41 H 3.368415 5.283106 4.149039 3.165931 4.518272 42 H 3.389596 8.032550 4.802513 6.928984 6.056089 43 H 2.135099 8.047859 4.126003 6.554353 4.566537 44 H 2.794040 5.150831 2.702169 3.633598 2.572183 45 H 4.099030 4.582081 3.798090 2.546474 3.019070 46 H 4.247933 7.379906 6.214290 2.662281 3.061599 47 H 4.429266 8.570763 6.827307 3.900316 2.516913 48 H 3.068389 7.874458 5.718106 3.756726 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309170 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298189 4.957104 4.301407 0.000000 40 H 4.758637 4.297478 4.956860 2.475171 0.000000 41 H 8.213061 8.815008 10.103606 7.350923 5.444951 42 H 11.085363 12.244281 13.926214 11.589061 9.497631 43 H 9.711223 11.158554 13.134043 11.550463 9.235058 44 H 6.035325 7.109062 9.065067 8.302780 6.105000 45 H 4.819058 5.519136 7.341690 6.673137 4.592468 46 H 5.809598 6.874467 8.449166 6.369731 4.033445 47 H 5.372402 6.959699 8.856050 7.531667 5.145055 48 H 6.701142 8.108012 9.919667 8.081798 5.695757 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965282 4.514082 0.000000 45 H 4.563385 7.190071 6.074724 1.773867 0.000000 46 H 3.492373 6.400434 6.061853 4.762901 4.395574 47 H 4.894388 6.878350 5.989844 4.918713 4.817702 48 H 3.550522 5.137173 4.551642 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211635222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000016 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000117 -0.000001028 -0.000000807 2 9 -0.000000003 -0.000000231 -0.000000157 3 9 0.000000981 0.000001365 0.000000545 4 8 0.000000252 0.000000330 0.000000188 5 7 -0.000000727 0.000000577 0.000000716 6 7 -0.000000664 0.000000193 0.000000689 7 7 -0.000001084 0.000001079 0.000001408 8 7 0.000000121 -0.000000373 -0.000000310 9 7 -0.000000195 -0.000000118 0.000000118 10 6 -0.000000843 0.000000594 0.000000929 11 6 -0.000000481 0.000000108 0.000000474 12 6 -0.000000571 -0.000000036 0.000000246 13 6 0.000000123 0.000000124 -0.000000026 14 6 0.000000245 -0.000000262 -0.000000365 15 6 0.000000823 -0.000000091 -0.000000594 16 6 0.000000065 -0.000000516 -0.000000519 17 6 -0.000000244 -0.000001081 -0.000000737 18 6 -0.000000094 -0.000000663 -0.000000472 19 6 -0.000000424 -0.000000102 -0.000000183 20 6 -0.000000118 -0.000000559 -0.000000358 21 6 -0.000000420 -0.000000819 -0.000000415 22 6 -0.000000340 -0.000000757 -0.000000316 23 6 -0.000000159 -0.000000322 -0.000000126 24 6 0.000000072 -0.000000047 0.000000018 25 6 0.000000127 -0.000000178 -0.000000149 26 6 0.000000277 0.000000354 0.000000124 27 6 0.000000550 0.000000754 0.000000278 28 6 0.000000667 0.000000984 0.000000451 29 6 0.000000640 0.000000826 0.000000278 30 6 0.000000379 0.000000419 0.000000100 31 6 0.000000181 0.000000187 0.000000085 32 1 -0.000001033 0.000000861 0.000001288 33 1 -0.000000625 0.000000430 0.000000758 34 1 0.000000201 0.000000154 0.000000029 35 1 0.000000164 -0.000000468 -0.000000483 36 1 -0.000000356 -0.000001349 -0.000000887 37 1 -0.000000603 -0.000001117 -0.000000554 38 1 -0.000000661 -0.000000899 -0.000000380 39 1 0.000000227 0.000000273 0.000000067 40 1 0.000000303 0.000000057 -0.000000144 41 1 0.000000602 0.000000891 0.000000355 42 1 0.000000756 0.000001011 0.000000376 43 1 0.000000306 0.000000268 0.000000042 44 1 -0.000000538 -0.000000243 0.000000140 45 1 -0.000000556 -0.000000270 0.000000127 46 1 0.000000934 0.000000056 -0.000000472 47 1 0.000000923 -0.000000394 -0.000000851 48 1 0.000000938 0.000000031 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001408 RMS 0.000000563 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 0.000000038 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= -6.37D-12 DEPred=-7.90D-12 R= 8.06D-01 Trust test= 8.06D-01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.43289121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177669D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 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-0.00518 D11 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10432 -0.00000 0.00000 -0.00001 -0.00001 -3.10432 D13 0.04525 0.00000 0.00000 0.00000 0.00000 0.04525 D14 -1.58356 0.00000 0.00000 0.00000 0.00000 -1.58356 D15 2.55361 0.00000 0.00000 0.00000 0.00000 2.55362 D16 0.51161 0.00000 0.00000 0.00000 0.00000 0.51161 D17 1.51155 -0.00000 0.00000 0.00000 0.00000 1.51155 D18 -0.63447 -0.00000 0.00000 0.00000 0.00000 -0.63446 D19 -2.67647 -0.00000 0.00000 0.00000 0.00000 -2.67647 D20 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 0.00001 0.00001 0.00415 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01294 0.00000 0.00000 0.00000 0.00000 0.01294 D29 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0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D87 -3.11563 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 -0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D102 0.01295 0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.154537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972965 6.685673 2 9 0 -2.018491 10.802725 2.800188 3 9 0 2.366580 9.395224 -0.054843 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115328 11.190450 5.099053 6 7 0 2.097016 10.918152 5.982097 7 7 0 2.730042 12.575652 4.579137 8 7 0 -0.484682 7.382118 6.489045 9 7 0 3.758510 4.215864 11.982159 10 6 0 3.039207 11.773542 5.629293 11 6 0 1.511141 12.175291 4.271204 12 6 0 -0.112708 10.433344 5.106645 13 6 0 -0.057032 9.194293 4.172751 14 6 0 -1.349037 8.335051 4.371636 15 6 0 -1.352170 7.108864 3.451823 16 6 0 -1.469124 7.889807 5.802128 17 6 0 -2.181893 7.279903 8.045554 18 6 0 -0.861540 7.036547 7.767929 19 6 0 2.977800 4.698288 11.269391 20 6 0 0.125556 6.445498 8.681323 21 6 0 -0.111889 6.374204 10.061048 22 6 0 0.817392 5.800598 10.912232 23 6 0 2.015281 5.290112 10.393830 24 6 0 2.267850 5.364695 9.018325 25 6 0 1.329315 5.937619 8.175086 26 6 0 0.056488 9.651385 2.723855 27 6 0 1.173933 9.306750 1.963453 28 6 0 1.281485 9.742307 0.651788 29 6 0 0.308413 10.522357 0.047125 30 6 0 -0.810993 10.873873 0.793773 31 6 0 -0.916155 10.437338 2.103754 32 1 0 3.982962 11.823868 6.155266 33 1 0 0.886131 12.564630 3.479446 34 1 0 0.931540 8.013622 5.323168 35 1 0 -2.212458 8.963224 4.133944 36 1 0 -2.731945 7.071859 8.951963 37 1 0 -1.023998 6.787145 10.479761 38 1 0 0.627659 5.752048 11.979100 39 1 0 3.196181 4.971117 8.618305 40 1 0 1.519927 5.990305 7.109032 41 1 0 1.954616 8.701584 2.407153 42 1 0 0.428280 10.844598 -0.981047 43 1 0 -1.604694 11.481728 0.373491 44 1 0 -0.937384 11.088951 4.820667 45 1 0 -0.265812 10.108327 6.137469 46 1 0 -0.463404 6.500618 3.634178 47 1 0 -2.239514 6.496780 3.633174 48 1 0 -1.354675 7.415213 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430683 3.905884 5.599206 2.832128 0.000000 6 N 5.895802 5.203389 6.231903 3.088015 1.348193 7 N 7.617019 5.371824 5.632139 4.460025 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358383 9 N 9.345094 12.691299 13.177733 9.032531 10.149306 10 C 7.181370 5.875936 6.198244 4.045360 2.079053 11 C 6.595162 4.062773 5.212986 3.771587 1.346074 12 C 4.082152 3.014663 5.819408 2.420245 1.442685 13 C 4.030377 2.884147 4.877173 1.400260 2.493412 14 C 2.843728 3.001172 5.875670 2.435815 3.841293 15 C 3.714200 3.809622 5.599397 2.948154 5.045915 16 C 1.736538 4.218831 7.161216 2.936511 4.250641 17 C 1.714008 6.320667 9.527834 4.987852 5.903043 18 C 2.541483 6.340432 8.785207 4.086974 5.318441 19 C 8.186117 11.573870 12.274895 7.997623 9.148226 20 C 3.980877 7.626933 9.489134 4.766858 6.027178 21 C 4.697982 8.715906 10.844382 6.089910 7.023082 22 C 6.071661 9.943277 11.644657 6.977578 7.932989 23 C 6.761597 10.213893 11.231657 6.782811 7.978632 24 C 6.292320 9.306455 9.928609 5.624380 7.115365 25 C 4.977391 7.985398 8.986805 4.485547 6.090977 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642537 3.658380 28 C 7.585747 4.077983 1.340607 4.027823 4.680053 29 C 7.827121 3.615584 2.348804 4.939848 5.159403 30 C 6.910543 2.342822 3.606040 4.791376 4.727195 31 C 5.590318 1.354131 4.064713 3.680789 3.696744 32 H 7.958651 6.951022 6.861228 4.774663 3.120917 33 H 6.794824 3.464466 4.972732 4.250360 2.136359 34 H 4.125040 4.779875 5.735082 0.975353 3.190022 35 H 2.837852 2.280415 6.220945 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051928 6.827094 37 H 4.422245 8.722943 11.369959 6.590858 7.274464 38 H 6.770293 10.805733 12.693004 7.999780 8.783455 39 H 7.118044 9.749406 9.771614 5.811544 7.442794 40 H 4.918924 7.365183 7.976929 3.632652 5.589743 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.860999 4.504017 2.591438 5.983623 6.128561 43 H 7.348245 2.553650 4.506439 5.760762 5.460247 44 H 4.157615 2.309340 6.128253 3.357542 2.073989 45 H 3.482600 3.832952 6.766294 2.730795 2.038835 46 H 4.209664 4.649942 5.476900 2.607620 5.160696 47 H 3.466775 4.391341 6.574081 3.932588 5.952672 48 H 4.608276 3.474730 4.879402 3.345545 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407459 6.399609 0.000000 9 N 9.147785 11.213765 7.629164 0.000000 10 C 1.320563 1.357126 5.695750 9.899232 0.000000 11 C 2.202454 1.319406 5.645940 11.307607 2.083457 12 C 2.425765 3.598468 3.370367 10.045699 3.464658 13 C 3.299295 4.400740 2.971882 10.016485 4.284943 14 C 4.597964 5.887668 2.477622 10.048622 5.715033 15 C 5.727988 6.915277 3.170476 10.356405 6.766446 16 C 4.681946 6.409824 1.303353 8.889252 5.953009 17 C 5.983625 8.011748 2.305145 7.757164 7.300068 18 C 5.197028 7.331407 1.377311 6.860091 6.498362 19 C 8.210844 10.337976 6.484091 1.162016 9.048408 20 C 5.583646 7.822408 2.460840 5.391210 6.796492 21 C 6.493425 8.751336 3.730157 4.830020 7.663074 22 C 7.220320 9.469301 4.874544 3.508034 8.277799 23 C 7.151566 9.348830 5.086615 2.591456 8.110740 24 C 6.331567 8.480442 4.247786 3.510868 7.290669 25 C 5.495841 7.678305 2.867036 4.833140 6.592631 26 C 4.047789 4.375077 4.429344 11.356321 4.673514 27 C 4.426985 4.466430 5.190009 11.531332 4.796112 28 C 5.519049 5.054723 6.539373 12.847355 5.656064 29 C 6.211252 5.533484 7.210301 13.932698 6.339030 30 C 5.947872 5.455636 6.688420 13.798168 6.246255 31 C 4.934767 4.898434 5.362025 12.575457 5.464408 32 H 2.099310 2.149225 6.308755 9.585655 1.081598 33 H 3.231160 2.146963 6.147784 12.257593 3.143788 34 H 3.198252 4.959870 1.940039 8.170489 4.321224 35 H 5.080254 6.138089 3.321387 10.944605 6.141168 36 H 6.850762 8.902058 3.348495 7.711343 8.151819 37 H 6.858202 9.078381 4.070709 5.633921 8.056105 38 H 8.050570 10.283046 5.833964 3.487421 9.077114 39 H 6.597346 8.623288 4.888294 3.493156 7.431811 40 H 5.087897 7.157621 2.517933 5.648651 6.159844 41 H 4.208762 4.508570 4.934876 10.726437 4.582080 42 H 7.160689 6.261813 8.283992 14.935704 7.167738 43 H 6.743644 6.137920 7.447229 14.707750 7.019574 44 H 3.253564 3.964673 4.090115 10.980789 4.115315 45 H 2.502581 4.182252 2.757485 9.223702 3.735550 46 H 5.619883 6.927992 2.987935 9.629820 6.637205 47 H 6.623553 7.908477 3.466880 10.530167 7.726163 48 H 6.082400 6.931894 4.177890 11.320034 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200628 4.781517 4.814408 3.912116 4.671195 18 C 6.653074 4.379659 4.269474 3.668592 4.344504 19 C 10.345592 8.967806 8.932332 8.917768 9.256019 20 C 7.362033 5.360784 5.283601 4.931353 5.474614 21 C 8.355186 6.404899 6.529009 6.143685 6.764605 22 C 9.231536 7.485470 7.596208 7.341407 7.878849 23 C 9.227481 7.676946 7.631444 7.540365 7.927108 24 C 8.336185 6.830776 6.599279 6.595195 6.865319 25 C 7.360836 5.630835 5.342899 5.233305 5.556202 26 C 3.298546 2.513518 1.523521 2.534446 2.996442 27 C 3.697019 3.578311 2.531584 3.620625 3.664306 28 C 4.367187 4.718798 3.806458 4.768363 4.659544 29 C 4.692717 5.077796 4.349494 5.121801 5.099160 30 C 4.379329 4.391188 3.847979 4.419979 4.640409 31 C 3.689185 3.108520 2.562030 3.122545 3.617476 32 H 3.127792 4.450581 5.212157 6.616902 7.616003 33 H 1.081251 2.861439 3.567828 4.866345 5.897129 34 H 4.331519 2.644313 1.922165 2.491939 3.088017 35 H 4.919492 2.741597 2.168124 1.093890 2.155003 36 H 8.121472 5.739900 5.873734 4.948483 5.670687 37 H 8.602630 6.557103 6.819660 6.309584 7.042948 38 H 10.072252 8.348252 8.559027 8.273617 8.858619 39 H 8.581187 7.288101 6.941293 7.071722 7.207634 40 H 6.804954 5.139615 4.623212 4.606748 4.782813 41 H 3.967114 3.815767 2.721548 3.861044 3.816139 42 H 5.525348 6.125503 5.433292 6.173159 6.064325 43 H 5.038018 5.072265 4.697019 5.094320 5.353675 44 H 2.734469 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042065 4.213962 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501814 3.716848 1.401822 22 C 5.975459 4.404759 3.772668 2.451532 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761261 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755243 10.300165 6.765641 27 C 4.871232 7.236133 6.556592 10.540034 7.376695 28 C 6.125651 8.527965 7.909055 11.876578 8.756629 29 C 6.573433 8.982761 8.551636 12.922254 9.550057 30 C 5.866976 8.208795 7.960306 12.737008 9.094013 31 C 4.524782 6.846639 6.606908 11.493845 7.764300 32 H 6.732517 7.888361 6.999166 8.828279 7.084307 33 H 5.726783 7.628266 7.211459 11.266661 8.067328 34 H 2.451106 4.200380 3.185383 7.108881 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826412 2.740237 2.728118 4.582709 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407097 39 H 6.181802 5.880665 4.631872 2.674020 3.406832 40 H 3.774988 4.030336 2.683310 4.593831 2.150248 41 H 4.889461 7.136066 6.280207 9.778166 6.913797 42 H 7.638219 10.049854 9.628575 13.940961 10.620975 43 H 6.510789 8.766358 8.659655 13.628460 9.868001 44 H 3.388294 5.143690 5.011395 9.887127 6.131571 45 H 2.546025 3.913072 3.528331 8.131799 4.476681 46 H 2.764295 4.797991 4.187317 8.566606 5.081691 47 H 2.690425 4.481707 4.391624 9.421611 5.574944 48 H 3.434131 5.704596 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037578 9.080586 9.038035 7.930080 6.717742 27 C 8.707709 9.617736 9.376166 8.155223 7.068208 28 C 10.090579 11.001325 10.736288 9.493963 8.430773 29 C 10.847234 11.857682 11.719390 10.532013 9.387535 30 C 10.325607 11.435601 11.459813 10.366946 9.134074 31 C 8.970754 10.104148 10.188847 9.147725 7.883569 32 H 7.856321 8.302369 8.032880 7.270463 6.765312 33 H 9.090374 10.050033 10.099619 9.188438 8.134047 34 H 5.120932 6.012332 5.856929 4.738852 3.549852 35 H 6.800440 8.070154 8.399507 7.541867 6.166788 36 H 2.929417 4.249300 5.271599 5.283631 4.287641 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262521 9.057889 8.684977 7.412188 6.426472 42 H 11.924934 12.924527 12.757692 11.549925 10.427131 43 H 11.052784 12.215023 12.322642 11.275985 10.010516 44 H 7.097315 8.255488 8.567667 7.788515 6.551814 45 H 5.418656 6.521366 6.821670 6.100886 4.908270 46 H 6.437717 7.422973 7.300828 6.143216 4.914331 47 H 6.771956 7.925530 8.078725 7.113213 5.803289 48 H 7.827888 8.929390 8.929055 7.816104 6.534944 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649023 5.638955 6.474499 7.246077 7.254660 33 H 3.121894 3.604837 4.014655 4.035525 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598531 10.022268 9.203338 37 H 8.338189 9.149142 10.518426 11.160960 10.514993 38 H 10.059354 10.641781 12.027371 12.854174 12.386055 39 H 8.155189 8.195989 9.481334 10.612285 10.588827 40 H 5.897028 6.131517 7.471973 8.478078 8.316546 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320588 3.653296 4.737915 5.443991 5.226288 47 H 4.006246 4.726046 5.640880 5.962964 5.409419 48 H 2.663620 3.188238 3.928232 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506808 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951923 4.910504 0.000000 35 H 2.824019 7.117040 4.795805 3.492953 0.000000 36 H 7.843564 8.688675 8.556252 5.241773 5.201965 37 H 9.137452 8.315016 9.275362 5.649675 6.813014 38 H 11.038920 9.057709 10.895972 7.036227 8.940044 39 H 9.446176 7.324328 9.455455 5.024277 8.080828 40 H 7.124844 6.403645 7.536401 2.762123 5.623176 41 H 3.368415 5.283105 4.149048 3.165931 4.518271 42 H 3.389596 8.032540 4.802513 6.928984 6.056087 43 H 2.135099 8.047849 4.125995 6.554353 4.566535 44 H 2.794041 5.150831 2.702167 3.633598 2.572181 45 H 4.099031 4.582082 3.798090 2.546473 3.019074 46 H 4.247934 7.379908 6.214292 2.662280 3.061599 47 H 4.429266 8.570765 6.827304 3.900317 2.516913 48 H 3.068389 7.874455 5.718104 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309180 0.000000 38 H 4.710881 2.459149 0.000000 39 H 6.298184 4.957104 4.301407 0.000000 40 H 4.758631 4.297478 4.956861 2.475171 0.000000 41 H 8.213062 8.814999 10.103600 7.350936 5.444966 42 H 11.085362 12.244270 13.926206 11.589072 9.497643 43 H 9.711221 11.158540 13.134032 11.550472 9.235069 44 H 6.035320 7.109036 9.065046 8.302789 6.105013 45 H 4.819058 5.519112 7.341669 6.673144 4.592483 46 H 5.809598 6.874472 8.449171 6.369729 4.033439 47 H 5.372404 6.959709 8.856059 7.531663 5.145047 48 H 6.701143 8.108015 9.919670 8.081798 5.695754 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965285 4.514083 0.000000 45 H 4.563385 7.190071 6.074725 1.773867 0.000000 46 H 3.492372 6.400435 6.061855 4.762900 4.395574 47 H 4.894385 6.878348 5.989844 4.918711 4.817703 48 H 3.550517 5.137172 4.551643 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212463212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3247 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2751. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1615 1398. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001065 -0.000000797 2 9 -0.000000026 -0.000000203 -0.000000167 3 9 0.000000927 0.000001387 0.000000577 4 8 0.000000231 0.000000394 0.000000111 5 7 -0.000000372 -0.000000028 0.000000355 6 7 -0.000000899 0.000000603 0.000000920 7 7 -0.000000684 0.000000453 0.000000724 8 7 0.000000055 -0.000000371 -0.000000322 9 7 -0.000000265 -0.000000093 0.000000062 10 6 -0.000000983 0.000000714 0.000001223 11 6 -0.000000987 0.000000929 0.000001201 12 6 -0.000000347 -0.000000116 0.000000127 13 6 0.000000096 0.000000055 0.000000053 14 6 0.000000273 -0.000000321 -0.000000396 15 6 0.000000773 -0.000000165 -0.000000590 16 6 0.000000104 -0.000000502 -0.000000453 17 6 -0.000000161 -0.000001031 -0.000000725 18 6 -0.000000086 -0.000000705 -0.000000498 19 6 -0.000000148 -0.000000245 0.000000054 20 6 -0.000000158 -0.000000527 -0.000000404 21 6 -0.000000410 -0.000000835 -0.000000429 22 6 -0.000000537 -0.000000671 -0.000000299 23 6 -0.000000204 -0.000000307 -0.000000158 24 6 0.000000083 -0.000000018 -0.000000141 25 6 0.000000095 -0.000000129 -0.000000188 26 6 0.000000298 0.000000322 0.000000098 27 6 0.000000536 0.000000761 0.000000311 28 6 0.000000734 0.000000977 0.000000361 29 6 0.000000613 0.000000822 0.000000308 30 6 0.000000365 0.000000419 0.000000119 31 6 0.000000194 0.000000187 0.000000011 32 1 -0.000000987 0.000000847 0.000001279 33 1 -0.000000633 0.000000463 0.000000753 34 1 0.000000115 0.000000192 0.000000074 35 1 0.000000183 -0.000000465 -0.000000464 36 1 -0.000000382 -0.000001334 -0.000000870 37 1 -0.000000621 -0.000001154 -0.000000550 38 1 -0.000000665 -0.000000942 -0.000000354 39 1 0.000000282 0.000000278 0.000000067 40 1 0.000000331 0.000000060 -0.000000114 41 1 0.000000600 0.000000899 0.000000379 42 1 0.000000764 0.000001014 0.000000372 43 1 0.000000308 0.000000268 0.000000035 44 1 -0.000000521 -0.000000241 0.000000138 45 1 -0.000000538 -0.000000264 0.000000083 46 1 0.000000921 0.000000077 -0.000000481 47 1 0.000000928 -0.000000409 -0.000000867 48 1 0.000000937 0.000000018 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000044 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 4.09D-12 DEPred=-6.15D-12 R=-6.65D-01 Trust test=-6.65D-01 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-5.78075293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.317317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972969 6.685676 2 9 0 -2.018491 10.802727 2.800185 3 9 0 2.366576 9.395214 -0.054845 4 8 0 1.083375 8.432581 4.455567 5 7 0 1.115333 11.190450 5.099052 6 7 0 2.097013 10.918155 5.982105 7 7 0 2.730060 12.575633 4.579129 8 7 0 -0.484683 7.382124 6.489048 9 7 0 3.758514 4.215866 11.982156 10 6 0 3.039212 11.773534 5.629297 11 6 0 1.511155 12.175283 4.271198 12 6 0 -0.112706 10.433349 5.106642 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349040 8.335056 4.371639 15 6 0 -1.352177 7.108868 3.451827 16 6 0 -1.469126 7.889813 5.802132 17 6 0 -2.181894 7.279906 8.045556 18 6 0 -0.861541 7.036551 7.767932 19 6 0 2.977803 4.698290 11.269389 20 6 0 0.125556 6.445501 8.681324 21 6 0 -0.111903 6.374173 10.061046 22 6 0 0.817379 5.800567 10.912228 23 6 0 2.015284 5.290114 10.393829 24 6 0 2.267867 5.364731 9.018328 25 6 0 1.329330 5.937654 8.175091 26 6 0 0.056485 9.651384 2.723854 27 6 0 1.173930 9.306746 1.963452 28 6 0 1.281481 9.742300 0.651786 29 6 0 0.308411 10.522350 0.047121 30 6 0 -0.810994 10.873870 0.793769 31 6 0 -0.916157 10.437337 2.103751 32 1 0 3.982966 11.823857 6.155272 33 1 0 0.886150 12.564620 3.479434 34 1 0 0.931535 8.013626 5.323170 35 1 0 -2.212461 8.963231 4.133949 36 1 0 -2.731946 7.071862 8.951965 37 1 0 -1.024026 6.787085 10.479757 38 1 0 0.627633 5.751990 11.979093 39 1 0 3.196209 4.971179 8.618311 40 1 0 1.519954 5.990365 7.109041 41 1 0 1.954612 8.701580 2.407153 42 1 0 0.428277 10.844589 -0.981051 43 1 0 -1.604695 11.481725 0.373486 44 1 0 -0.937380 11.088958 4.820662 45 1 0 -0.265813 10.108333 6.137467 46 1 0 -0.463411 6.500622 3.634180 47 1 0 -2.239521 6.496785 3.633182 48 1 0 -1.354687 7.415216 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898404 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430687 3.905889 5.599208 2.832126 0.000000 6 N 5.895800 5.203395 6.231916 3.088019 1.348193 7 N 7.617023 5.371831 5.632131 4.460014 2.190068 8 N 2.554162 5.259354 7.416518 2.774402 4.358381 9 N 9.345095 12.691302 13.177729 9.032531 10.149303 10 C 7.181370 5.875943 6.198250 4.045357 2.079052 11 C 6.595168 4.062781 5.212982 3.771579 1.346074 12 C 4.082157 3.014665 5.819408 2.420244 1.442685 13 C 4.030379 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714196 3.809621 5.599398 2.948156 5.045916 16 C 1.736538 4.218833 7.161216 2.936510 4.250641 17 C 1.714008 6.320672 9.527833 4.987852 5.903045 18 C 2.541483 6.340436 8.785207 4.086974 5.318442 19 C 8.186118 11.573873 12.274892 7.997622 9.148223 20 C 3.980877 7.626937 9.489132 4.766858 6.027178 21 C 4.697982 8.715921 10.844390 6.089920 7.023105 22 C 6.071661 9.943290 11.644663 6.977587 7.933008 23 C 6.761599 10.213897 11.231653 6.782810 7.978630 24 C 6.292322 9.306448 9.928596 5.624368 7.115340 25 C 4.977393 7.985390 8.986792 4.485533 6.090950 26 C 5.255759 2.374225 3.622611 2.353468 3.021829 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585749 4.077983 1.340607 4.027823 4.680056 29 C 7.827124 3.615584 2.348804 4.939848 5.159408 30 C 6.910546 2.342822 3.606040 4.791376 4.727200 31 C 5.590322 1.354131 4.064713 3.680789 3.696749 32 H 7.958648 6.951029 6.861237 4.774660 3.120917 33 H 6.794834 3.464475 4.972718 4.250351 2.136359 34 H 4.125038 4.779874 5.735082 0.975353 3.190019 35 H 2.837852 2.280416 6.220947 3.353738 4.118997 36 H 2.449669 7.229991 10.607333 6.051928 6.827097 37 H 4.422244 8.722968 11.369976 6.590877 7.274508 38 H 6.770292 10.805752 12.693016 7.999794 8.783488 39 H 7.118046 9.749392 9.771591 5.811524 7.442752 40 H 4.918927 7.365166 7.976906 3.632622 5.589692 41 H 6.558009 4.511634 2.590806 2.242190 3.761008 42 H 8.861002 4.504017 2.591438 5.983623 6.128566 43 H 7.348250 2.553650 4.506439 5.760762 5.460253 44 H 4.157624 2.309342 6.128252 3.357542 2.073989 45 H 3.482603 3.832951 6.766294 2.730795 2.038834 46 H 4.209662 4.649939 5.476896 2.607621 5.160695 47 H 3.466769 4.391342 6.574083 3.932589 5.952672 48 H 4.608272 3.474727 4.879406 3.345550 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407455 6.399601 0.000000 9 N 9.147780 11.213753 7.629165 0.000000 10 C 1.320563 1.357126 5.695743 9.899221 0.000000 11 C 2.202454 1.319406 5.645937 11.307601 2.083457 12 C 2.425764 3.598468 3.370368 10.045702 3.464658 13 C 3.299299 4.400736 2.971882 10.016486 4.284943 14 C 4.597965 5.887665 2.477622 10.048623 5.715032 15 C 5.727992 6.915272 3.170477 10.356406 6.766446 16 C 4.681943 6.409821 1.303353 8.889253 5.953005 17 C 5.983622 8.011750 2.305145 7.757166 7.300065 18 C 5.197025 7.331404 1.377311 6.860092 6.498357 19 C 8.210839 10.337964 6.484091 1.162016 9.048397 20 C 5.583642 7.822402 2.460840 5.391210 6.796485 21 C 6.493446 8.751359 3.730161 4.830019 7.663095 22 C 7.220338 9.469320 4.874547 3.508034 8.277816 23 C 7.151562 9.348820 5.086615 2.591456 8.110730 24 C 6.331537 8.480403 4.247784 3.510868 7.290629 25 C 5.495808 7.678265 2.867033 4.833140 6.592591 26 C 4.047798 4.375075 4.429344 11.356322 4.673519 27 C 4.426996 4.466423 5.190008 11.531330 4.796117 28 C 5.519061 5.054719 6.539373 12.847353 5.656071 29 C 6.211264 5.533484 7.210301 13.932696 6.339039 30 C 5.947882 5.455640 6.688420 13.798168 6.246264 31 C 4.934775 4.898438 5.362026 12.575458 5.464415 32 H 2.099310 2.149225 6.308746 9.585640 1.081598 33 H 3.231160 2.146963 6.147782 12.257588 3.143788 34 H 3.198254 4.959859 1.940036 8.170489 4.321218 35 H 5.080253 6.138089 3.321387 10.944606 6.141167 36 H 6.850758 8.902062 3.348495 7.711346 8.151817 37 H 6.858243 9.078429 4.070715 5.633920 8.056149 38 H 8.050602 10.283082 5.833967 3.487421 9.077148 39 H 6.597298 8.623225 4.888291 3.493157 7.431749 40 H 5.087838 7.157553 2.517927 5.648651 6.159775 41 H 4.208773 4.508557 4.934875 10.726434 4.582081 42 H 7.160701 6.261814 8.283993 14.935702 7.167748 43 H 6.743653 6.137928 7.447231 14.707751 7.019584 44 H 3.253562 3.964676 4.090118 10.980793 4.115315 45 H 2.502577 4.182253 2.757486 9.223707 3.735548 46 H 5.619887 6.927983 2.987938 9.629823 6.637203 47 H 6.623555 7.908473 3.466879 10.530166 7.726162 48 H 6.082407 6.931892 4.177892 11.320036 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965325 2.520032 1.502987 2.479412 17 C 7.200632 4.781522 4.814410 3.912116 4.671192 18 C 6.653074 4.379663 4.269476 3.668593 4.344504 19 C 10.345587 8.967809 8.932334 8.917769 9.256020 20 C 7.362031 5.360788 5.283602 4.931353 5.474614 21 C 8.355210 6.404922 6.529022 6.143689 6.764601 22 C 9.231555 7.485489 7.596219 7.341410 7.878845 23 C 9.227476 7.676949 7.631445 7.540366 7.927109 24 C 8.336155 6.830762 6.599269 6.595193 6.865324 25 C 7.360805 5.630818 5.342887 5.233302 5.556208 26 C 3.298546 2.513518 1.523521 2.534446 2.996442 27 C 3.697015 3.578311 2.531584 3.620625 3.664307 28 C 4.367185 4.718798 3.806458 4.768363 4.659544 29 C 4.692719 5.077796 4.349494 5.121802 5.099160 30 C 4.379334 4.391189 3.847979 4.419980 4.640408 31 C 3.689190 3.108521 2.562031 3.122545 3.617475 32 H 3.127793 4.450581 5.212157 6.616900 7.616002 33 H 1.081251 2.861440 3.567824 4.866345 5.897126 34 H 4.331512 2.644312 1.922164 2.491937 3.088018 35 H 4.919495 2.741596 2.168124 1.093890 2.155003 36 H 8.121477 5.739906 5.873736 4.948482 5.670684 37 H 8.602676 6.557142 6.819683 6.309592 7.042942 38 H 10.072286 8.348281 8.559043 8.273622 8.858613 39 H 8.581137 7.288075 6.941276 7.071717 7.207641 40 H 6.804899 5.139580 4.623188 4.606742 4.782824 41 H 3.967107 3.815766 2.721548 3.861044 3.816141 42 H 5.525350 6.125503 5.433292 6.173160 6.064325 43 H 5.038025 5.072266 4.697020 5.094321 5.353674 44 H 2.734472 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042060 4.213962 2.776883 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171985 1.093121 48 H 5.861903 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719912 3.027774 2.501814 3.716849 1.401822 22 C 5.975461 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941109 3.761870 2.452637 2.423041 25 C 4.156106 3.761265 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755245 10.300166 6.765642 27 C 4.871232 7.236133 6.556593 10.540033 7.376694 28 C 6.125652 8.527966 7.909055 11.876575 8.756628 29 C 6.573434 8.982763 8.551637 12.922253 9.550058 30 C 5.866977 8.208798 7.960309 12.737009 9.094015 31 C 4.524784 6.846642 6.606911 11.493846 7.764302 32 H 6.732511 7.888356 6.999158 8.828264 7.084297 33 H 5.726785 7.628274 7.211462 11.266657 8.067328 34 H 2.451103 4.200378 3.185382 7.108881 3.792865 35 H 2.118397 4.258544 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603449 2.937839 37 H 4.826417 2.740231 2.728119 4.582708 2.161615 38 H 6.864513 5.069584 4.647754 2.671565 3.407098 39 H 6.181799 5.880669 4.631872 2.674021 3.406832 40 H 3.774985 4.030342 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280206 9.778163 6.913795 42 H 7.638220 10.049855 9.628576 13.940959 10.620975 43 H 6.510791 8.766362 8.659658 13.628462 9.868004 44 H 3.388298 5.143699 5.011402 9.887132 6.131578 45 H 2.546025 3.913077 3.528336 8.131804 4.476687 46 H 2.764296 4.797990 4.187318 8.566608 5.081692 47 H 2.690424 4.481701 4.391620 9.421609 5.574940 48 H 3.434131 5.704593 5.400960 10.235583 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037590 9.080596 9.038036 7.930070 6.717731 27 C 8.707719 9.617744 9.376165 8.155211 7.068195 28 C 10.090588 11.001333 10.736286 9.493951 8.430761 29 C 10.847245 11.857691 11.719389 10.532002 9.387524 30 C 10.325619 11.435611 11.459814 10.366937 9.134064 31 C 8.970767 10.104160 10.188849 9.147717 7.883560 32 H 7.856340 8.302385 8.032866 7.270417 6.765267 33 H 9.090399 10.050053 10.099616 9.188411 8.134019 34 H 5.120941 6.012340 5.856929 4.738842 3.549838 35 H 6.800444 8.070157 8.399507 7.541864 6.166784 36 H 2.929412 4.249297 5.271602 5.283638 4.287648 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262529 9.057896 8.684974 7.412175 6.426458 42 H 11.924945 12.924536 12.757691 11.549914 10.427120 43 H 11.052797 12.215034 12.322644 11.275976 10.010507 44 H 7.097340 8.255509 8.567672 7.788504 6.551801 45 H 5.418682 6.521388 6.821676 6.100874 4.908254 46 H 6.437713 7.422970 7.300830 6.143223 4.914339 47 H 6.771943 7.925519 8.078723 7.113219 5.803297 48 H 7.827886 8.929388 8.929056 7.816109 6.534949 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649028 5.638962 6.474508 7.246088 7.254671 33 H 3.121889 3.604825 4.014644 4.035520 3.598852 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095296 36 H 7.295112 8.312033 9.598532 10.022269 9.203341 37 H 8.338210 9.149161 10.518445 11.160980 10.515016 38 H 10.059370 10.641794 12.027384 12.854189 12.386071 39 H 8.155171 8.195968 9.481313 10.612265 10.588810 40 H 5.897005 6.131492 7.471949 8.478056 8.316526 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320585 3.653293 4.737911 5.443987 5.226284 47 H 4.006247 4.726048 5.640882 5.962966 5.409420 48 H 2.663622 3.188242 3.928235 4.239077 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951917 4.910496 0.000000 35 H 2.824021 7.117038 4.795808 3.492951 0.000000 36 H 7.843567 8.688670 8.556261 5.241772 5.201964 37 H 9.137475 8.315059 9.275409 5.649692 6.813023 38 H 11.038937 9.057743 10.896006 7.036239 8.940050 39 H 9.446159 7.324257 9.455409 5.024260 8.080823 40 H 7.124824 6.403572 7.536351 2.762093 5.623169 41 H 3.368415 5.283108 4.149033 3.165931 4.518271 42 H 3.389596 8.032551 4.802508 6.928984 6.056090 43 H 2.135099 8.047860 4.126001 6.554353 4.566537 44 H 2.794041 5.150831 2.702172 3.633597 2.572182 45 H 4.099031 4.582080 3.798092 2.546473 3.019070 46 H 4.247931 7.379906 6.214285 2.662282 3.061599 47 H 4.429267 8.570763 6.827304 3.900316 2.516914 48 H 3.068388 7.874459 5.718102 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309164 0.000000 38 H 4.710874 2.459147 0.000000 39 H 6.298192 4.957104 4.301407 0.000000 40 H 4.758641 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815016 10.103612 7.350914 5.444939 42 H 11.085364 12.244290 13.926221 11.589052 9.497622 43 H 9.711225 11.158563 13.134049 11.550455 9.235051 44 H 6.035329 7.109077 9.065077 8.302766 6.104983 45 H 4.819063 5.519154 7.341700 6.673121 4.592448 46 H 5.809597 6.874466 8.449166 6.369739 4.033455 47 H 5.372397 6.959690 8.856044 7.531676 5.145066 48 H 6.701139 8.108011 9.919666 8.081805 5.695763 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514083 0.000000 45 H 4.563385 7.190071 6.074725 1.773866 0.000000 46 H 3.492370 6.400430 6.061851 4.762900 4.395574 47 H 4.894386 6.878350 5.989845 4.918713 4.817702 48 H 3.550523 5.137173 4.551641 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211949596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 855 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3101 754. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000058 -0.000001036 -0.000000757 2 9 -0.000000003 -0.000000242 -0.000000136 3 9 0.000000986 0.000001366 0.000000544 4 8 0.000000280 0.000000285 0.000000184 5 7 -0.000001065 0.000000732 0.000000669 6 7 -0.000000449 0.000000066 0.000000745 7 7 -0.000001328 0.000001103 0.000001689 8 7 0.000000212 -0.000000429 -0.000000331 9 7 -0.000000234 -0.000000095 0.000000084 10 6 -0.000000688 0.000000694 0.000000753 11 6 -0.000000148 0.000000021 0.000000293 12 6 -0.000000596 -0.000000112 0.000000245 13 6 0.000000102 0.000000180 -0.000000018 14 6 0.000000295 -0.000000223 -0.000000385 15 6 0.000000835 -0.000000096 -0.000000569 16 6 -0.000000047 -0.000000522 -0.000000604 17 6 -0.000000265 -0.000001100 -0.000000765 18 6 -0.000000179 -0.000000635 -0.000000346 19 6 -0.000000178 -0.000000249 0.000000036 20 6 -0.000000132 -0.000000553 -0.000000338 21 6 -0.000000449 -0.000000786 -0.000000491 22 6 -0.000000453 -0.000000701 -0.000000283 23 6 -0.000000240 -0.000000280 -0.000000172 24 6 0.000000075 -0.000000040 -0.000000137 25 6 0.000000080 -0.000000171 -0.000000156 26 6 0.000000243 0.000000385 0.000000123 27 6 0.000000569 0.000000746 0.000000255 28 6 0.000000639 0.000001001 0.000000447 29 6 0.000000639 0.000000826 0.000000287 30 6 0.000000408 0.000000394 0.000000103 31 6 0.000000172 0.000000206 0.000000075 32 1 -0.000001074 0.000000850 0.000001298 33 1 -0.000000641 0.000000399 0.000000757 34 1 0.000000218 0.000000154 0.000000044 35 1 0.000000143 -0.000000459 -0.000000493 36 1 -0.000000320 -0.000001348 -0.000000902 37 1 -0.000000596 -0.000001102 -0.000000556 38 1 -0.000000647 -0.000000908 -0.000000333 39 1 0.000000272 0.000000248 0.000000071 40 1 0.000000304 0.000000064 -0.000000173 41 1 0.000000618 0.000000888 0.000000366 42 1 0.000000758 0.000001007 0.000000384 43 1 0.000000305 0.000000264 0.000000051 44 1 -0.000000565 -0.000000209 0.000000087 45 1 -0.000000596 -0.000000284 0.000000201 46 1 0.000000934 0.000000053 -0.000000473 47 1 0.000000915 -0.000000386 -0.000000843 48 1 0.000000949 0.000000038 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001689 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000062 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= -5.82D-11 DEPred=-1.32D-11 R= 4.42D+00 Trust test= 4.42D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-9.35691834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177667D-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 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 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2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 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D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000020 0.000004 NO Predicted change in Energy=-1.798122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972969 6.685673 2 9 0 -2.018490 10.802724 2.800189 3 9 0 2.366581 9.395224 -0.054843 4 8 0 1.083379 8.432579 4.455567 5 7 0 1.115328 11.190452 5.099052 6 7 0 2.097017 10.918155 5.982095 7 7 0 2.730038 12.575657 4.579135 8 7 0 -0.484681 7.382117 6.489045 9 7 0 3.758509 4.215859 11.982159 10 6 0 3.039206 11.773547 5.629290 11 6 0 1.511139 12.175293 4.271202 12 6 0 -0.112707 10.433344 5.106645 13 6 0 -0.057031 9.194293 4.172751 14 6 0 -1.349036 8.335051 4.371636 15 6 0 -1.352167 7.108863 3.451823 16 6 0 -1.469123 7.889807 5.802128 17 6 0 -2.181893 7.279906 8.045555 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977798 4.698284 11.269391 20 6 0 0.125556 6.445498 8.681324 21 6 0 -0.111889 6.374205 10.061049 22 6 0 0.817392 5.800598 10.912232 23 6 0 2.015280 5.290109 10.393830 24 6 0 2.267848 5.364691 9.018324 25 6 0 1.329313 5.937617 8.175086 26 6 0 0.056488 9.651384 2.723856 27 6 0 1.173934 9.306750 1.963454 28 6 0 1.281485 9.742307 0.651788 29 6 0 0.308413 10.522356 0.047125 30 6 0 -0.810993 10.873872 0.793773 31 6 0 -0.916155 10.437337 2.103755 32 1 0 3.982961 11.823875 6.155263 33 1 0 0.886127 12.564631 3.479444 34 1 0 0.931541 8.013622 5.323168 35 1 0 -2.212457 8.963223 4.133943 36 1 0 -2.731944 7.071863 8.951964 37 1 0 -1.023997 6.787147 10.479762 38 1 0 0.627659 5.752048 11.979101 39 1 0 3.196178 4.971112 8.618304 40 1 0 1.519925 5.990302 7.109032 41 1 0 1.954617 8.701584 2.407153 42 1 0 0.428279 10.844597 -0.981047 43 1 0 -1.604695 11.481727 0.373492 44 1 0 -0.937385 11.088950 4.820667 45 1 0 -0.265811 10.108327 6.137470 46 1 0 -0.463402 6.500617 3.634180 47 1 0 -2.239512 6.496779 3.633174 48 1 0 -1.354672 7.415211 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898396 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787179 0.000000 5 N 5.430681 3.905883 5.599206 2.832129 0.000000 6 N 5.895802 5.203388 6.231901 3.088015 1.348193 7 N 7.617016 5.371822 5.632140 4.460028 2.190068 8 N 2.554162 5.259352 7.416520 2.774404 4.358385 9 N 9.345094 12.691299 13.177735 9.032532 10.149311 10 C 7.181369 5.875934 6.198243 4.045362 2.079053 11 C 6.595159 4.062771 5.212986 3.771588 1.346074 12 C 4.082149 3.014662 5.819408 2.420245 1.442685 13 C 4.030376 2.884146 4.877173 1.400260 2.493412 14 C 2.843728 3.001171 5.875670 2.435816 3.841293 15 C 3.714201 3.809622 5.599397 2.948154 5.045915 16 C 1.736538 4.218830 7.161216 2.936511 4.250642 17 C 1.714008 6.320665 9.527834 4.987852 5.903042 18 C 2.541483 6.340431 8.785208 4.086974 5.318442 19 C 8.186117 11.573870 12.274897 7.997624 9.148231 20 C 3.980876 7.626933 9.489135 4.766858 6.027181 21 C 4.697982 8.715905 10.844383 6.089910 7.023084 22 C 6.071661 9.943276 11.644658 6.977579 7.932992 23 C 6.761598 10.213893 11.231658 6.782811 7.978636 24 C 6.292320 9.306455 9.928610 5.624381 7.115370 25 C 4.977390 7.985398 8.986807 4.485548 6.090981 26 C 5.255756 2.374225 3.622611 2.353468 3.021825 27 C 6.417351 3.623484 2.346008 2.642537 3.658380 28 C 7.585747 4.077983 1.340607 4.027824 4.680052 29 C 7.827120 3.615584 2.348804 4.939848 5.159402 30 C 6.910541 2.342822 3.606040 4.791376 4.727194 31 C 5.590317 1.354131 4.064713 3.680789 3.696743 32 H 7.958650 6.951020 6.861227 4.774665 3.120918 33 H 6.794821 3.464463 4.972732 4.250362 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190024 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229985 10.607334 6.051928 6.827093 37 H 4.422245 8.722942 11.369959 6.590858 7.274465 38 H 6.770293 10.805732 12.693005 7.999781 8.783457 39 H 7.118044 9.749407 9.771616 5.811545 7.442799 40 H 4.918923 7.365183 7.976931 3.632654 5.589748 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.860998 4.504017 2.591438 5.983623 6.128560 43 H 7.348243 2.553650 4.506439 5.760762 5.460246 44 H 4.157611 2.309339 6.128253 3.357542 2.073989 45 H 3.482598 3.832951 6.766294 2.730795 2.038835 46 H 4.209665 4.649942 5.476901 2.607620 5.160696 47 H 3.466777 4.391341 6.574081 3.932588 5.952672 48 H 4.608277 3.474731 4.879401 3.345545 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407463 6.399612 0.000000 9 N 9.147792 11.213774 7.629164 0.000000 10 C 1.320563 1.357126 5.695754 9.899241 0.000000 11 C 2.202454 1.319406 5.645942 11.307613 2.083457 12 C 2.425765 3.598468 3.370368 10.045702 3.464659 13 C 3.299294 4.400741 2.971882 10.016486 4.284943 14 C 4.597965 5.887669 2.477622 10.048622 5.715034 15 C 5.727988 6.915278 3.170475 10.356404 6.766447 16 C 4.681948 6.409825 1.303353 8.889252 5.953011 17 C 5.983627 8.011748 2.305145 7.757165 7.300069 18 C 5.197031 7.331410 1.377311 6.860092 6.498365 19 C 8.210851 10.337984 6.484091 1.162016 9.048417 20 C 5.583651 7.822412 2.460839 5.391210 6.796497 21 C 6.493428 8.751339 3.730157 4.830020 7.663079 22 C 7.220324 9.469306 4.874544 3.508034 8.277805 23 C 7.151572 9.348837 5.086615 2.591456 8.110748 24 C 6.331574 8.480451 4.247785 3.510868 7.290677 25 C 5.495847 7.678312 2.867035 4.833140 6.592639 26 C 4.047788 4.375077 4.429344 11.356323 4.673513 27 C 4.426984 4.466431 5.190009 11.531333 4.796112 28 C 5.519047 5.054724 6.539374 12.847356 5.656063 29 C 6.211250 5.533483 7.210301 13.932699 6.339028 30 C 5.947870 5.455634 6.688420 13.798169 6.246253 31 C 4.934765 4.898433 5.362025 12.575458 5.464406 32 H 2.099310 2.149225 6.308760 9.585666 1.081598 33 H 3.231160 2.146963 6.147785 12.257598 3.143788 34 H 3.198254 4.959873 1.940040 8.170490 4.321226 35 H 5.080255 6.138089 3.321387 10.944605 6.141168 36 H 6.850762 8.902058 3.348495 7.711343 8.151820 37 H 6.858204 9.078382 4.070709 5.633922 8.056108 38 H 8.050574 10.283050 5.833964 3.487421 9.077119 39 H 6.597354 8.623298 4.888294 3.493156 7.431821 40 H 5.087903 7.157629 2.517932 5.648651 6.159852 41 H 4.208761 4.508572 4.934877 10.726439 4.582080 42 H 7.160687 6.261812 8.283993 14.935705 7.167736 43 H 6.743642 6.137918 7.447229 14.707751 7.019572 44 H 3.253564 3.964672 4.090115 10.980791 4.115315 45 H 2.502582 4.182252 2.757486 9.223704 3.735551 46 H 5.619883 6.927995 2.987934 9.629818 6.637207 47 H 6.623554 7.908478 3.466879 10.530165 7.726164 48 H 6.082399 6.931895 4.177889 11.320032 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876956 3.914954 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200627 4.781515 4.814408 3.912116 4.671195 18 C 6.653075 4.379659 4.269474 3.668592 4.344504 19 C 10.345598 8.967808 8.932333 8.917768 9.256017 20 C 7.362036 5.360785 5.283601 4.931352 5.474613 21 C 8.355188 6.404899 6.529009 6.143685 6.764605 22 C 9.231539 7.485470 7.596209 7.341407 7.878848 23 C 9.227486 7.676947 7.631445 7.540365 7.927107 24 C 8.336191 6.830778 6.599280 6.595195 6.865317 25 C 7.360841 5.630836 5.342899 5.233304 5.556201 26 C 3.298545 2.513518 1.523521 2.534445 2.996442 27 C 3.697019 3.578311 2.531584 3.620624 3.664306 28 C 4.367186 4.718798 3.806458 4.768362 4.659544 29 C 4.692715 5.077796 4.349494 5.121801 5.099160 30 C 4.379326 4.391188 3.847978 4.419979 4.640409 31 C 3.689183 3.108519 2.562030 3.122544 3.617477 32 H 3.127792 4.450581 5.212157 6.616903 7.616004 33 H 1.081251 2.861439 3.567828 4.866344 5.897129 34 H 4.331521 2.644313 1.922165 2.491939 3.088017 35 H 4.919492 2.741597 2.168124 1.093890 2.155003 36 H 8.121470 5.739898 5.873734 4.948483 5.670688 37 H 8.602630 6.557102 6.819660 6.309584 7.042948 38 H 10.072255 8.348253 8.559027 8.273617 8.858618 39 H 8.581193 7.288104 6.941295 7.071721 7.207631 40 H 6.804960 5.139617 4.623213 4.606747 4.782810 41 H 3.967115 3.815767 2.721548 3.861044 3.816140 42 H 5.525346 6.125503 5.433292 6.173159 6.064325 43 H 5.038015 5.072265 4.697019 5.094320 5.353675 44 H 2.734469 1.091648 2.187360 2.820469 4.229287 45 H 3.303461 1.091639 2.176962 2.726913 4.170090 46 H 6.042065 4.213962 2.776884 2.166411 1.092301 47 H 6.835201 4.710727 3.511545 2.171984 1.093121 48 H 5.861902 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501814 3.716849 1.401822 22 C 5.975459 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761261 2.484605 3.718625 1.401161 26 C 3.860882 6.241373 5.755243 10.300166 6.765641 27 C 4.871232 7.236133 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573432 8.982760 8.551636 12.922256 9.550058 30 C 5.866975 8.208794 7.960306 12.737009 9.094013 31 C 4.524782 6.846638 6.606908 11.493846 7.764300 32 H 6.732519 7.888363 6.999170 8.828290 7.084313 33 H 5.726783 7.628265 7.211459 11.266666 8.067330 34 H 2.451106 4.200380 3.185384 7.108881 3.792866 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826412 2.740237 2.728118 4.582709 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407097 39 H 6.181801 5.880665 4.631872 2.674021 3.406832 40 H 3.774987 4.030336 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778168 6.913798 42 H 7.638218 10.049853 9.628575 13.940962 10.620975 43 H 6.510788 8.766356 8.659654 13.628461 9.868001 44 H 3.388293 5.143687 5.011394 9.887129 6.131571 45 H 2.546025 3.913071 3.528331 8.131801 4.476682 46 H 2.764294 4.797992 4.187317 8.566604 5.081689 47 H 2.690425 4.481708 4.391624 9.421609 5.574943 48 H 3.434131 5.704597 5.400960 10.235579 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037578 9.080586 9.038036 7.930081 6.717742 27 C 8.707710 9.617737 9.376167 8.155224 7.068209 28 C 10.090579 11.001326 10.736289 9.493964 8.430775 29 C 10.847234 11.857682 11.719390 10.532014 9.387536 30 C 10.325607 11.435601 11.459813 10.366947 9.134074 31 C 8.970754 10.104148 10.188848 9.147726 7.883570 32 H 7.856326 8.302376 8.032890 7.270473 6.765321 33 H 9.090376 10.050035 10.099623 9.188442 8.134051 34 H 5.120932 6.012332 5.856929 4.738853 3.549853 35 H 6.800440 8.070154 8.399507 7.541866 6.166788 36 H 2.929417 4.249300 5.271600 5.283631 4.287641 37 H 1.085257 2.133313 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262522 9.057890 8.684978 7.412190 6.426474 42 H 11.924935 12.924528 12.757693 11.549927 10.427132 43 H 11.052783 12.215023 12.322643 11.275985 10.010516 44 H 7.097315 8.255488 8.567668 7.788516 6.551815 45 H 5.418656 6.521366 6.821672 6.100888 4.908271 46 H 6.437716 7.422971 7.300826 6.143213 4.914328 47 H 6.771955 7.925529 8.078723 7.113210 5.803287 48 H 7.827888 8.929389 8.929053 7.816102 6.534942 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649022 5.638955 6.474498 7.246075 7.254658 33 H 3.121893 3.604837 4.014656 4.035524 3.598848 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295109 8.312032 9.598531 10.022267 9.203337 37 H 8.338188 9.149142 10.518426 11.160960 10.514993 38 H 10.059355 10.641781 12.027371 12.854175 12.386055 39 H 8.155190 8.195991 9.481336 10.612286 10.588828 40 H 5.897029 6.131518 7.471974 8.478079 8.316546 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034613 45 H 3.459109 4.487516 5.711461 6.131350 5.425714 46 H 3.320589 3.653297 4.737915 5.443992 5.226289 47 H 4.006246 4.726046 5.640880 5.962964 5.409418 48 H 2.663620 3.188238 3.928232 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506807 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433170 4.951926 4.910505 0.000000 35 H 2.824018 7.117040 4.795803 3.492954 0.000000 36 H 7.843563 8.688677 8.556249 5.241774 5.201965 37 H 9.137451 8.315019 9.275362 5.649675 6.813014 38 H 11.038920 9.057716 10.895974 7.036227 8.940045 39 H 9.446177 7.324340 9.455461 5.024278 8.080828 40 H 7.124845 6.403655 7.536406 2.762124 5.623175 41 H 3.368415 5.283105 4.149049 3.165931 4.518270 42 H 3.389596 8.032537 4.802512 6.928984 6.056086 43 H 2.135099 8.047847 4.125993 6.554353 4.566534 44 H 2.794040 5.150831 2.702167 3.633598 2.572181 45 H 4.099030 4.582083 3.798090 2.546473 3.019075 46 H 4.247935 7.379910 6.214293 2.662279 3.061599 47 H 4.429266 8.570766 6.827303 3.900316 2.516912 48 H 3.068390 7.874455 5.718103 3.756724 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309180 0.000000 38 H 4.710881 2.459149 0.000000 39 H 6.298184 4.957104 4.301407 0.000000 40 H 4.758630 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815000 10.103601 7.350938 5.444968 42 H 11.085361 12.244270 13.926206 11.589074 9.497645 43 H 9.711219 11.158539 13.134031 11.550473 9.235069 44 H 6.035317 7.109035 9.065046 8.302791 6.105015 45 H 4.819056 5.519111 7.341669 6.673147 4.592485 46 H 5.809598 6.874471 8.449170 6.369725 4.033436 47 H 5.372405 6.959709 8.856059 7.531660 5.145044 48 H 6.701144 8.108015 9.919669 8.081795 5.695752 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965285 4.514083 0.000000 45 H 4.563385 7.190071 6.074724 1.773867 0.000000 46 H 3.492373 6.400436 6.061855 4.762899 4.395574 47 H 4.894385 6.878347 5.989843 4.918710 4.817703 48 H 3.550517 5.137172 4.551643 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211752980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3095 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3134 1526. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000137 -0.000001097 -0.000000794 2 9 -0.000000079 -0.000000173 -0.000000167 3 9 0.000000888 0.000001399 0.000000601 4 8 0.000000202 0.000000432 0.000000081 5 7 -0.000000199 -0.000000319 0.000000338 6 7 -0.000001020 0.000000733 0.000000936 7 7 -0.000000424 0.000000251 0.000000511 8 7 0.000000030 -0.000000316 -0.000000397 9 7 -0.000000292 -0.000000078 0.000000042 10 6 -0.000001129 0.000000770 0.000001306 11 6 -0.000001209 0.000001203 0.000001449 12 6 -0.000000259 -0.000000068 0.000000123 13 6 0.000000089 -0.000000008 0.000000072 14 6 0.000000279 -0.000000349 -0.000000385 15 6 0.000000756 -0.000000176 -0.000000591 16 6 0.000000158 -0.000000505 -0.000000360 17 6 -0.000000209 -0.000000996 -0.000000713 18 6 -0.000000082 -0.000000716 -0.000000586 19 6 -0.000000225 -0.000000193 -0.000000025 20 6 -0.000000137 -0.000000542 -0.000000375 21 6 -0.000000378 -0.000000870 -0.000000357 22 6 -0.000000480 -0.000000692 -0.000000337 23 6 -0.000000194 -0.000000317 -0.000000123 24 6 0.000000090 -0.000000033 -0.000000038 25 6 0.000000129 -0.000000127 -0.000000217 26 6 0.000000324 0.000000306 0.000000113 27 6 0.000000532 0.000000763 0.000000320 28 6 0.000000771 0.000000976 0.000000304 29 6 0.000000611 0.000000816 0.000000333 30 6 0.000000364 0.000000431 0.000000104 31 6 0.000000242 0.000000167 -0.000000046 32 1 -0.000000978 0.000000836 0.000001269 33 1 -0.000000666 0.000000496 0.000000713 34 1 0.000000092 0.000000192 0.000000082 35 1 0.000000198 -0.000000477 -0.000000453 36 1 -0.000000397 -0.000001330 -0.000000858 37 1 -0.000000624 -0.000001159 -0.000000552 38 1 -0.000000666 -0.000000941 -0.000000384 39 1 0.000000270 0.000000288 0.000000062 40 1 0.000000334 0.000000053 -0.000000103 41 1 0.000000590 0.000000897 0.000000387 42 1 0.000000763 0.000001013 0.000000374 43 1 0.000000306 0.000000272 0.000000029 44 1 -0.000000513 -0.000000254 0.000000166 45 1 -0.000000509 -0.000000237 0.000000037 46 1 0.000000917 0.000000084 -0.000000482 47 1 0.000000935 -0.000000412 -0.000000877 48 1 0.000000936 0.000000009 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000071 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= 1.77D-11 DEPred=-1.80D-11 R=-9.86D-01 Trust test=-9.86D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.42449942D-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= 2.41177672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 -0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 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-0.00517 D11 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13879 D12 -3.10433 0.00000 0.00000 0.00001 0.00001 -3.10431 D13 0.04525 -0.00000 0.00000 0.00000 0.00000 0.04525 D14 -1.58355 -0.00000 0.00000 -0.00001 -0.00001 -1.58357 D15 2.55362 -0.00000 0.00000 -0.00001 -0.00001 2.55360 D16 0.51161 -0.00000 0.00000 -0.00001 -0.00001 0.51160 D17 1.51155 0.00000 0.00000 -0.00001 -0.00001 1.51154 D18 -0.63446 0.00000 0.00000 -0.00001 -0.00001 -0.63447 D19 -2.67647 0.00000 0.00000 -0.00001 -0.00001 -2.67648 D20 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 0.00000 0.00000 0.00001 0.00001 3.13304 D22 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00189 D23 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D24 0.00415 -0.00000 0.00000 -0.00002 -0.00002 0.00414 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01294 -0.00000 0.00000 -0.00000 -0.00000 0.01294 D29 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D30 0.90108 -0.00000 0.00000 -0.00001 -0.00001 0.90108 D31 3.01985 -0.00000 0.00000 -0.00001 -0.00001 3.01984 D32 -1.15019 -0.00000 0.00000 -0.00001 -0.00001 -1.15020 D33 3.03379 0.00000 0.00000 -0.00000 -0.00000 3.03379 D34 -1.13063 -0.00000 0.00000 -0.00000 -0.00000 -1.13063 D35 0.98251 0.00000 0.00000 -0.00000 -0.00000 0.98251 D36 -1.16052 0.00000 0.00000 -0.00000 -0.00000 -1.16052 D37 0.95825 -0.00000 0.00000 -0.00000 -0.00000 0.95824 D38 3.07139 0.00000 0.00000 -0.00000 -0.00000 3.07139 D39 -1.04338 -0.00000 0.00000 -0.00000 -0.00000 -1.04338 D40 1.08499 -0.00000 0.00000 -0.00000 -0.00000 1.08499 D41 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D42 3.12512 0.00000 0.00000 -0.00000 -0.00000 3.12512 D43 -1.02970 -0.00000 0.00000 -0.00000 -0.00000 -1.02970 D44 1.03431 0.00000 0.00000 -0.00000 -0.00000 1.03431 D45 1.01971 -0.00000 0.00000 -0.00000 -0.00000 1.01971 D46 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13511 D47 -1.07110 -0.00000 0.00000 -0.00000 -0.00000 -1.07110 D48 -0.01880 -0.00000 0.00000 -0.00000 -0.00000 -0.01880 D49 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D50 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06341 D51 -1.05967 -0.00000 0.00000 -0.00000 -0.00000 -1.05967 D52 -2.11628 0.00000 0.00000 -0.00000 -0.00000 -2.11629 D53 1.04382 0.00000 0.00000 0.00000 0.00000 1.04382 D54 1.00295 -0.00000 0.00000 -0.00000 -0.00000 1.00294 D55 3.09920 -0.00000 0.00000 -0.00000 -0.00000 3.09919 D56 -1.09085 -0.00000 0.00000 -0.00000 -0.00000 -1.09085 D57 -1.13508 -0.00000 0.00000 -0.00000 -0.00000 -1.13508 D58 0.96117 -0.00000 0.00000 -0.00000 -0.00000 0.96117 D59 3.05432 -0.00000 0.00000 -0.00000 -0.00000 3.05431 D60 3.08216 0.00000 0.00000 -0.00000 -0.00000 3.08216 D61 -1.10477 0.00000 0.00000 -0.00000 -0.00000 -1.10478 D62 0.98837 0.00000 0.00000 -0.00000 -0.00000 0.98836 D63 2.35942 0.00000 0.00000 0.00001 0.00001 2.35943 D64 -0.80839 0.00000 0.00000 0.00000 0.00000 -0.80838 D65 -1.77616 0.00000 0.00000 0.00001 0.00001 -1.77615 D66 1.33922 0.00000 0.00000 0.00001 0.00001 1.33923 D67 0.29864 0.00000 0.00000 0.00001 0.00001 0.29865 D68 -2.86917 -0.00000 0.00000 0.00000 0.00000 -2.86916 D69 -0.01265 0.00000 0.00000 0.00000 0.00000 -0.01265 D70 -3.13770 -0.00000 0.00000 0.00000 0.00000 -3.13770 D71 3.10250 0.00000 0.00000 0.00000 0.00000 3.10251 D72 -0.02255 0.00000 0.00000 0.00000 0.00000 -0.02254 D73 2.87324 0.00000 0.00000 0.00003 0.00003 2.87328 D74 -0.27081 0.00000 0.00000 0.00003 0.00003 -0.27077 D75 -0.28574 0.00000 0.00000 0.00004 0.00004 -0.28570 D76 2.85340 0.00000 0.00000 0.00004 0.00004 2.85344 D77 3.12776 -0.00000 0.00000 0.00000 0.00000 3.12776 D78 -0.03377 0.00000 0.00000 0.00000 0.00000 -0.03376 D79 -0.01140 -0.00000 0.00000 0.00000 0.00000 -0.01140 D80 3.11026 0.00000 0.00000 0.00000 0.00000 3.11026 D81 -3.13085 -0.00000 0.00000 -0.00000 -0.00000 -3.13085 D82 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D83 0.00834 -0.00000 0.00000 -0.00000 -0.00000 0.00834 D84 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D85 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13820 0.00000 0.00000 0.00000 0.00000 3.13821 D87 -3.11563 -0.00000 0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 -0.00000 0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D92 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 0.00000 0.00000 3.13943 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12461 -0.00000 0.00000 0.00000 0.00000 -3.12461 D102 0.01295 -0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.760869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961775 7.972968 6.685677 2 9 0 -2.018491 10.802729 2.800184 3 9 0 2.366575 9.395212 -0.054845 4 8 0 1.083373 8.432580 4.455567 5 7 0 1.115334 11.190449 5.099052 6 7 0 2.097012 10.918155 5.982108 7 7 0 2.730065 12.575627 4.579127 8 7 0 -0.484684 7.382125 6.489048 9 7 0 3.758516 4.215869 11.982156 10 6 0 3.039214 11.773531 5.629297 11 6 0 1.511158 12.175281 4.271197 12 6 0 -0.112706 10.433349 5.106642 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349041 8.335057 4.371640 15 6 0 -1.352180 7.108869 3.451827 16 6 0 -1.469127 7.889814 5.802132 17 6 0 -2.181895 7.279905 8.045556 18 6 0 -0.861541 7.036551 7.767932 19 6 0 2.977805 4.698293 11.269389 20 6 0 0.125556 6.445501 8.681325 21 6 0 -0.111907 6.374166 10.061045 22 6 0 0.817376 5.800561 10.912227 23 6 0 2.015285 5.290116 10.393829 24 6 0 2.267871 5.364740 9.018329 25 6 0 1.329334 5.937663 8.175092 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173929 9.306745 1.963452 28 6 0 1.281480 9.742299 0.651785 29 6 0 0.308410 10.522349 0.047121 30 6 0 -0.810994 10.873870 0.793769 31 6 0 -0.916157 10.437338 2.103751 32 1 0 3.982967 11.823852 6.155274 33 1 0 0.886155 12.564617 3.479432 34 1 0 0.931534 8.013626 5.323170 35 1 0 -2.212461 8.963233 4.133950 36 1 0 -2.731947 7.071862 8.951965 37 1 0 -1.024032 6.787071 10.479756 38 1 0 0.627628 5.751978 11.979091 39 1 0 3.196216 4.971194 8.618312 40 1 0 1.519960 5.990378 7.109043 41 1 0 1.954610 8.701578 2.407153 42 1 0 0.428277 10.844588 -0.981051 43 1 0 -1.604694 11.481725 0.373486 44 1 0 -0.937379 11.088959 4.820663 45 1 0 -0.265812 10.108334 6.137467 46 1 0 -0.463414 6.500623 3.634179 47 1 0 -2.239523 6.496786 3.633183 48 1 0 -1.354691 7.415217 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898406 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430688 3.905890 5.599209 2.832125 0.000000 6 N 5.895801 5.203396 6.231920 3.088021 1.348193 7 N 7.617025 5.371833 5.632128 4.460011 2.190068 8 N 2.554162 5.259355 7.416518 2.774402 4.358379 9 N 9.345096 12.691302 13.177727 9.032530 10.149300 10 C 7.181371 5.875944 6.198251 4.045356 2.079052 11 C 6.595170 4.062783 5.212981 3.771578 1.346074 12 C 4.082159 3.014665 5.819408 2.420244 1.442685 13 C 4.030379 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001173 5.875670 2.435815 3.841293 15 C 3.714195 3.809621 5.599398 2.948156 5.045916 16 C 1.736538 4.218834 7.161216 2.936510 4.250640 17 C 1.714008 6.320673 9.527833 4.987852 5.903046 18 C 2.541483 6.340437 8.785207 4.086974 5.318442 19 C 8.186118 11.573873 12.274890 7.997621 9.148221 20 C 3.980877 7.626938 9.489132 4.766857 6.027177 21 C 4.697982 8.715924 10.844391 6.089922 7.023110 22 C 6.071661 9.943292 11.644664 6.977589 7.933011 23 C 6.761599 10.213897 11.231652 6.782809 7.978628 24 C 6.292323 9.306447 9.928592 5.624365 7.115333 25 C 4.977393 7.985388 8.986789 4.485530 6.090942 26 C 5.255760 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027823 4.680056 29 C 7.827125 3.615583 2.348804 4.939848 5.159408 30 C 6.910548 2.342822 3.606040 4.791377 4.727201 31 C 5.590323 1.354131 4.064713 3.680789 3.696750 32 H 7.958648 6.951030 6.861238 4.774660 3.120917 33 H 6.794837 3.464477 4.972714 4.250348 2.136359 34 H 4.125037 4.779874 5.735082 0.975353 3.190018 35 H 2.837852 2.280417 6.220947 3.353738 4.118997 36 H 2.449669 7.229993 10.607333 6.051928 6.827098 37 H 4.422244 8.722974 11.369980 6.590881 7.274517 38 H 6.770292 10.805756 12.693018 7.999797 8.783493 39 H 7.118047 9.749389 9.771586 5.811519 7.442741 40 H 4.918928 7.365162 7.976900 3.632615 5.589679 41 H 6.558009 4.511634 2.590806 2.242189 3.761008 42 H 8.861003 4.504017 2.591437 5.983623 6.128566 43 H 7.348251 2.553650 4.506439 5.760762 5.460254 44 H 4.157627 2.309343 6.128252 3.357542 2.073989 45 H 3.482605 3.832952 6.766294 2.730795 2.038834 46 H 4.209661 4.649939 5.476895 2.607621 5.160694 47 H 3.466768 4.391342 6.574083 3.932589 5.952672 48 H 4.608271 3.474726 4.879407 3.345551 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407454 6.399599 0.000000 9 N 9.147776 11.213747 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899215 0.000000 11 C 2.202454 1.319406 5.645935 11.307597 2.083457 12 C 2.425764 3.598468 3.370368 10.045701 3.464658 13 C 3.299300 4.400735 2.971882 10.016486 4.284943 14 C 4.597966 5.887664 2.477622 10.048623 5.715032 15 C 5.727993 6.915271 3.170478 10.356408 6.766445 16 C 4.681942 6.409820 1.303353 8.889253 5.953004 17 C 5.983622 8.011751 2.305145 7.757166 7.300065 18 C 5.197024 7.331404 1.377311 6.860092 6.498356 19 C 8.210836 10.337958 6.484091 1.162016 9.048392 20 C 5.583641 7.822400 2.460840 5.391210 6.796482 21 C 6.493449 8.751363 3.730161 4.830019 7.663099 22 C 7.220340 9.469322 4.874547 3.508034 8.277818 23 C 7.151558 9.348815 5.086616 2.591456 8.110725 24 C 6.331529 8.480392 4.247783 3.510869 7.290618 25 C 5.495800 7.678254 2.867032 4.833140 6.592580 26 C 4.047800 4.375074 4.429344 11.356321 4.673520 27 C 4.426999 4.466420 5.190008 11.531329 4.796118 28 C 5.519064 5.054717 6.539373 12.847351 5.656072 29 C 6.211267 5.533484 7.210301 13.932695 6.339041 30 C 5.947884 5.455641 6.688421 13.798167 6.246265 31 C 4.934777 4.898439 5.362026 12.575458 5.464417 32 H 2.099309 2.149225 6.308744 9.585633 1.081598 33 H 3.231160 2.146963 6.147781 12.257584 3.143788 34 H 3.198254 4.959856 1.940035 8.170489 4.321217 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850757 8.902063 3.348495 7.711347 8.151817 37 H 6.858251 9.078439 4.070717 5.633920 8.056159 38 H 8.050608 10.283088 5.833968 3.487420 9.077154 39 H 6.597285 8.623208 4.888290 3.493157 7.431732 40 H 5.087824 7.157537 2.517925 5.648651 6.159759 41 H 4.208776 4.508554 4.934874 10.726433 4.582082 42 H 7.160704 6.261813 8.283993 14.935701 7.167750 43 H 6.743655 6.137929 7.447231 14.707751 7.019586 44 H 3.253561 3.964677 4.090118 10.980792 4.115315 45 H 2.502576 4.182253 2.757485 9.223706 3.735548 46 H 5.619888 6.927980 2.987939 9.629824 6.637202 47 H 6.623556 7.908472 3.466880 10.530167 7.726162 48 H 6.082409 6.931891 4.177892 11.320038 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200634 4.781524 4.814411 3.912116 4.671191 18 C 6.653075 4.379664 4.269476 3.668593 4.344504 19 C 10.345583 8.967808 8.932333 8.917769 9.256021 20 C 7.362030 5.360789 5.283602 4.931353 5.474614 21 C 8.355214 6.404926 6.529024 6.143690 6.764601 22 C 9.231558 7.485492 7.596221 7.341411 7.878845 23 C 9.227473 7.676948 7.631445 7.540366 7.927110 24 C 8.336147 6.830757 6.599267 6.595192 6.865326 25 C 7.360797 5.630813 5.342884 5.233301 5.556210 26 C 3.298546 2.513519 1.523522 2.534446 2.996441 27 C 3.697014 3.578311 2.531584 3.620625 3.664307 28 C 4.367184 4.718798 3.806458 4.768364 4.659544 29 C 4.692719 5.077796 4.349494 5.121802 5.099160 30 C 4.379335 4.391189 3.847979 4.419980 4.640408 31 C 3.689191 3.108521 2.562031 3.122546 3.617475 32 H 3.127792 4.450580 5.212157 6.616899 7.616002 33 H 1.081251 2.861440 3.567823 4.866345 5.897126 34 H 4.331511 2.644311 1.922164 2.491937 3.088018 35 H 4.919495 2.741595 2.168124 1.093890 2.155003 36 H 8.121479 5.739907 5.873737 4.948482 5.670683 37 H 8.602685 6.557150 6.819687 6.309594 7.042941 38 H 10.072292 8.348286 8.559046 8.273623 8.858613 39 H 8.581124 7.288067 6.941271 7.071716 7.207644 40 H 6.804885 5.139571 4.623182 4.606741 4.782827 41 H 3.967105 3.815766 2.721548 3.861044 3.816141 42 H 5.525350 6.125503 5.433292 6.173160 6.064325 43 H 5.038027 5.072267 4.697020 5.094322 5.353674 44 H 2.734473 1.091648 2.187361 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042059 4.213962 2.776883 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171985 1.093121 48 H 5.861903 4.238158 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719912 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941109 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241376 5.755245 10.300165 6.765642 27 C 4.871232 7.236134 6.556593 10.540032 7.376694 28 C 6.125652 8.527966 7.909055 11.876574 8.756628 29 C 6.573434 8.982763 8.551637 12.922252 9.550058 30 C 5.866978 8.208799 7.960309 12.737008 9.094015 31 C 4.524784 6.846643 6.606911 11.493846 7.764303 32 H 6.732510 7.888355 6.999156 8.828258 7.084294 33 H 5.726785 7.628276 7.211462 11.266654 8.067328 34 H 2.451103 4.200378 3.185381 7.108881 3.792864 35 H 2.118397 4.258544 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740230 2.728119 4.582708 2.161615 38 H 6.864513 5.069583 4.647754 2.671565 3.407098 39 H 6.181799 5.880670 4.631872 2.674021 3.406832 40 H 3.774985 4.030344 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280205 9.778162 6.913795 42 H 7.638220 10.049856 9.628576 13.940959 10.620975 43 H 6.510792 8.766363 8.659659 13.628462 9.868004 44 H 3.388299 5.143700 5.011403 9.887131 6.131578 45 H 2.546025 3.913079 3.528337 8.131803 4.476687 46 H 2.764296 4.797990 4.187319 8.566610 5.081693 47 H 2.690424 4.481700 4.391620 9.421610 5.574941 48 H 3.434131 5.704593 5.400960 10.235584 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037592 9.080597 9.038035 7.930068 6.717728 27 C 8.707721 9.617746 9.376164 8.155208 7.068192 28 C 10.090590 11.001334 10.736285 9.493948 8.430758 29 C 10.847247 11.857692 11.719388 10.531999 9.387521 30 C 10.325622 11.435613 11.459814 10.366934 9.134061 31 C 8.970770 10.104162 10.188849 9.147714 7.883558 32 H 7.856343 8.302386 8.032860 7.270404 6.765254 33 H 9.090404 10.050056 10.099613 9.188403 8.134012 34 H 5.120943 6.012341 5.856928 4.738839 3.549835 35 H 6.800445 8.070158 8.399507 7.541863 6.166783 36 H 2.929411 4.249297 5.271603 5.283640 4.287650 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262530 9.057897 8.684973 7.412171 6.426455 42 H 11.924947 12.924538 12.757690 11.549911 10.427117 43 H 11.052800 12.215037 12.322644 11.275974 10.010505 44 H 7.097344 8.255512 8.567672 7.788500 6.551797 45 H 5.418686 6.521391 6.821675 6.100869 4.908249 46 H 6.437713 7.422970 7.300832 6.143226 4.914342 47 H 6.771942 7.925518 8.078724 7.113222 5.803300 48 H 7.827886 8.929389 8.929057 7.816111 6.534951 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638962 6.474510 7.246089 7.254672 33 H 3.121887 3.604822 4.014642 4.035518 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994001 5.048545 4.095296 36 H 7.295112 8.312033 9.598532 10.022270 9.203342 37 H 8.338215 9.149165 10.518449 11.160985 10.515021 38 H 10.059373 10.641797 12.027387 12.854192 12.386075 39 H 8.155166 8.195963 9.481308 10.612260 10.588805 40 H 5.896999 6.131487 7.471944 8.478051 8.316521 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320584 3.653292 4.737910 5.443986 5.226283 47 H 4.006247 4.726048 5.640882 5.962967 5.409421 48 H 2.663622 3.188243 3.928236 4.239077 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951916 4.910494 0.000000 35 H 2.824021 7.117038 4.795809 3.492951 0.000000 36 H 7.843568 8.688670 8.556264 5.241772 5.201964 37 H 9.137480 8.315068 9.275418 5.649695 6.813025 38 H 11.038941 9.057749 10.896013 7.036242 8.940051 39 H 9.446155 7.324238 9.455397 5.024255 8.080822 40 H 7.124820 6.403553 7.536338 2.762086 5.623167 41 H 3.368415 5.283109 4.149030 3.165931 4.518271 42 H 3.389596 8.032553 4.802506 6.928984 6.056090 43 H 2.135099 8.047862 4.126001 6.554353 4.566538 44 H 2.794042 5.150831 2.702174 3.633597 2.572183 45 H 4.099031 4.582079 3.798092 2.546472 3.019069 46 H 4.247930 7.379905 6.214283 2.662282 3.061599 47 H 4.429267 8.570762 6.827304 3.900315 2.516915 48 H 3.068388 7.874460 5.718101 3.756729 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309161 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298194 4.957104 4.301407 0.000000 40 H 4.758643 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815020 10.103615 7.350908 5.444933 42 H 11.085364 12.244295 13.926224 11.589047 9.497618 43 H 9.711226 11.158568 13.134053 11.550451 9.235046 44 H 6.035330 7.109085 9.065082 8.302759 6.104976 45 H 4.819065 5.519163 7.341706 6.673113 4.592439 46 H 5.809596 6.874465 8.449165 6.369743 4.033460 47 H 5.372396 6.959687 8.856042 7.531680 5.145072 48 H 6.701138 8.108011 9.919666 8.081807 5.695766 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965284 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773866 0.000000 46 H 3.492369 6.400429 6.061850 4.762900 4.395575 47 H 4.894386 6.878350 5.989846 4.918714 4.817702 48 H 3.550523 5.137173 4.551641 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211951524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1720. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000118 -0.000000984 -0.000000806 2 9 0.000000051 -0.000000272 -0.000000149 3 9 0.000001046 0.000001348 0.000000501 4 8 0.000000268 0.000000243 0.000000267 5 7 -0.000001072 0.000001031 0.000000907 6 7 -0.000000479 -0.000000014 0.000000377 7 7 -0.000001384 0.000001521 0.000001855 8 7 0.000000081 -0.000000427 -0.000000293 9 7 -0.000000172 -0.000000147 0.000000141 10 6 -0.000000587 0.000000483 0.000000900 11 6 -0.000000249 -0.000000551 0.000000030 12 6 -0.000000609 -0.000000014 0.000000312 13 6 0.000000103 0.000000258 -0.000000071 14 6 0.000000265 -0.000000183 -0.000000387 15 6 0.000000860 -0.000000099 -0.000000563 16 6 0.000000078 -0.000000590 -0.000000593 17 6 -0.000000229 -0.000001141 -0.000000737 18 6 -0.000000053 -0.000000610 -0.000000408 19 6 -0.000000457 -0.000000053 -0.000000217 20 6 -0.000000120 -0.000000565 -0.000000349 21 6 -0.000000443 -0.000000771 -0.000000510 22 6 -0.000000274 -0.000000786 -0.000000314 23 6 -0.000000140 -0.000000350 -0.000000099 24 6 0.000000029 -0.000000044 0.000000007 25 6 0.000000080 -0.000000195 -0.000000126 26 6 0.000000248 0.000000391 0.000000080 27 6 0.000000496 0.000000761 0.000000327 28 6 0.000000625 0.000000981 0.000000534 29 6 0.000000645 0.000000838 0.000000231 30 6 0.000000359 0.000000396 0.000000159 31 6 0.000000202 0.000000170 0.000000170 32 1 -0.000001028 0.000000893 0.000001310 33 1 -0.000000594 0.000000400 0.000000768 34 1 0.000000265 0.000000174 -0.000000025 35 1 0.000000134 -0.000000464 -0.000000504 36 1 -0.000000334 -0.000001363 -0.000000874 37 1 -0.000000607 -0.000001083 -0.000000559 38 1 -0.000000659 -0.000000888 -0.000000367 39 1 0.000000214 0.000000265 0.000000074 40 1 0.000000285 0.000000067 -0.000000150 41 1 0.000000613 0.000000902 0.000000341 42 1 0.000000762 0.000001013 0.000000361 43 1 0.000000300 0.000000268 0.000000045 44 1 -0.000000558 -0.000000234 0.000000078 45 1 -0.000000623 -0.000000285 0.000000162 46 1 0.000000914 0.000000059 -0.000000482 47 1 0.000000913 -0.000000382 -0.000000840 48 1 0.000000952 0.000000034 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001855 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000628 RMS 0.000000092 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -1.27D-11 DEPred=-2.76D-11 R= 4.61D-01 Trust test= 4.61D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.32903775D-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= 2.41177666D-03 Quartic linear search produced a step of -0.34205. Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 -0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 -0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 -0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 -0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 -0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 -0.00000 0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 -0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 -0.00000 0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 -0.00000 0.00000 -0.00000 1.90339 A17 1.85521 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 -0.00000 0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 -0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 -0.00000 0.00000 -0.00000 1.91270 A26 1.92543 0.00000 -0.00000 0.00000 -0.00000 1.92543 A27 1.94420 0.00000 -0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 -0.00000 0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 -0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A34 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 -0.00000 0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 0.00000 1.89758 A37 1.89465 0.00000 -0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 0.00000 2.13974 A41 2.16116 0.00000 -0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 -0.00000 0.00000 0.00000 1.92763 A43 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 -0.00000 -0.00000 0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 -0.00000 -0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 -0.00000 0.00000 0.00000 2.11603 A49 2.09263 -0.00000 -0.00000 0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 -0.00000 0.00000 0.00000 2.09757 A53 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 -0.00000 -0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 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0.00000 -0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 0.00000 -3.14087 D119 -3.14091 0.00000 -0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.522831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972976 6.685679 2 9 0 -2.018492 10.802727 2.800184 3 9 0 2.366575 9.395211 -0.054846 4 8 0 1.083374 8.432580 4.455566 5 7 0 1.115334 11.190447 5.099052 6 7 0 2.097012 10.918152 5.982109 7 7 0 2.730065 12.575629 4.579134 8 7 0 -0.484684 7.382124 6.489048 9 7 0 3.758517 4.215867 11.982153 10 6 0 3.039213 11.773531 5.629303 11 6 0 1.511162 12.175276 4.271195 12 6 0 -0.112707 10.433349 5.106641 13 6 0 -0.057035 9.194296 4.172750 14 6 0 -1.349042 8.335057 4.371640 15 6 0 -1.352181 7.108869 3.451827 16 6 0 -1.469127 7.889815 5.802132 17 6 0 -2.181894 7.279913 8.045559 18 6 0 -0.861541 7.036553 7.767932 19 6 0 2.977806 4.698292 11.269387 20 6 0 0.125556 6.445502 8.681325 21 6 0 -0.111909 6.374160 10.061044 22 6 0 0.817374 5.800555 10.912225 23 6 0 2.015285 5.290116 10.393828 24 6 0 2.267873 5.364745 9.018329 25 6 0 1.329336 5.937669 8.175092 26 6 0 0.056484 9.651383 2.723853 27 6 0 1.173929 9.306744 1.963451 28 6 0 1.281480 9.742297 0.651785 29 6 0 0.308410 10.522348 0.047120 30 6 0 -0.810995 10.873868 0.793768 31 6 0 -0.916157 10.437336 2.103751 32 1 0 3.982963 11.823855 6.155284 33 1 0 0.886162 12.564610 3.479427 34 1 0 0.931534 8.013625 5.323169 35 1 0 -2.212461 8.963233 4.133950 36 1 0 -2.731945 7.071873 8.951969 37 1 0 -1.024036 6.787061 10.479756 38 1 0 0.627625 5.751967 11.979089 39 1 0 3.196221 4.971204 8.618311 40 1 0 1.519964 5.990390 7.109043 41 1 0 1.954610 8.701578 2.407152 42 1 0 0.428276 10.844586 -0.981052 43 1 0 -1.604696 11.481723 0.373485 44 1 0 -0.937378 11.088960 4.820659 45 1 0 -0.265816 10.108335 6.137465 46 1 0 -0.463413 6.500624 3.634177 47 1 0 -2.239523 6.496785 3.633186 48 1 0 -1.354695 7.415217 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898402 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430683 3.905891 5.599209 2.832124 0.000000 6 N 5.895794 5.203396 6.231921 3.088019 1.348193 7 N 7.617019 5.371837 5.632135 4.460013 2.190068 8 N 2.554161 5.259354 7.416518 2.774403 4.358380 9 N 9.345096 12.691301 13.177725 9.032529 10.149299 10 C 7.181364 5.875947 6.198258 4.045357 2.079053 11 C 6.595166 4.062785 5.212976 3.771573 1.346074 12 C 4.082154 3.014664 5.819408 2.420244 1.442685 13 C 4.030378 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001171 5.875671 2.435816 3.841293 15 C 3.714198 3.809619 5.599398 2.948157 5.045915 16 C 1.736538 4.218833 7.161216 2.936510 4.250639 17 C 1.714008 6.320670 9.527833 4.987851 5.903041 18 C 2.541483 6.340436 8.785207 4.086974 5.318439 19 C 8.186118 11.573872 12.274889 7.997620 9.148219 20 C 3.980877 7.626937 9.489131 4.766857 6.027175 21 C 4.697982 8.715925 10.844393 6.089924 7.023112 22 C 6.071661 9.943293 11.644665 6.977590 7.933014 23 C 6.761599 10.213896 11.231651 6.782809 7.978626 24 C 6.292323 9.306443 9.928589 5.624362 7.115327 25 C 4.977393 7.985385 8.986786 4.485527 6.090935 26 C 5.255758 2.374225 3.622611 2.353468 3.021830 27 C 6.417352 3.623484 2.346008 2.642536 3.658383 28 C 7.585748 4.077983 1.340607 4.027823 4.680057 29 C 7.827123 3.615584 2.348804 4.939848 5.159409 30 C 6.910545 2.342822 3.606040 4.791376 4.727202 31 C 5.590321 1.354131 4.064713 3.680789 3.696751 32 H 7.958641 6.951033 6.861249 4.774663 3.120918 33 H 6.794834 3.464479 4.972705 4.250343 2.136359 34 H 4.125037 4.779874 5.735082 0.975353 3.190017 35 H 2.837852 2.280415 6.220947 3.353738 4.118996 36 H 2.449669 7.229989 10.607333 6.051927 6.827091 37 H 4.422243 8.722977 11.369983 6.590885 7.274523 38 H 6.770292 10.805758 12.693020 7.999799 8.783498 39 H 7.118047 9.749384 9.771581 5.811514 7.442732 40 H 4.918928 7.365156 7.976895 3.632609 5.589668 41 H 6.558009 4.511634 2.590806 2.242189 3.761008 42 H 8.861001 4.504018 2.591438 5.983623 6.128567 43 H 7.348249 2.553651 4.506439 5.760762 5.460255 44 H 4.157624 2.309340 6.128249 3.357542 2.073989 45 H 3.482597 3.832949 6.766295 2.730797 2.038834 46 H 4.209666 4.649936 5.476892 2.607621 5.160692 47 H 3.466770 4.391342 6.574085 3.932589 5.952671 48 H 4.608272 3.474723 4.879410 3.345554 5.255736 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407453 6.399600 0.000000 9 N 9.147774 11.213743 7.629164 0.000000 10 C 1.320563 1.357126 5.695741 9.899211 0.000000 11 C 2.202454 1.319406 5.645935 11.307593 2.083457 12 C 2.425764 3.598468 3.370370 10.045702 3.464658 13 C 3.299299 4.400737 2.971883 10.016485 4.284944 14 C 4.597964 5.887666 2.477622 10.048622 5.715032 15 C 5.727992 6.915274 3.170477 10.356407 6.766447 16 C 4.681940 6.409819 1.303353 8.889253 5.953003 17 C 5.983615 8.011744 2.305145 7.757167 7.300058 18 C 5.197020 7.331400 1.377311 6.860092 6.498351 19 C 8.210833 10.337954 6.484091 1.162016 9.048388 20 C 5.583637 7.822397 2.460840 5.391210 6.796478 21 C 6.493451 8.751364 3.730162 4.830019 7.663100 22 C 7.220341 9.469322 4.874548 3.508034 8.277818 23 C 7.151555 9.348812 5.086615 2.591456 8.110721 24 C 6.331521 8.480384 4.247782 3.510868 7.290609 25 C 5.495790 7.678246 2.867030 4.833140 6.592571 26 C 4.047800 4.375079 4.429344 11.356320 4.673524 27 C 4.427000 4.466426 5.190008 11.531327 4.796123 28 C 5.519065 5.054724 6.539373 12.847350 5.656078 29 C 6.211268 5.533491 7.210301 13.932694 6.339047 30 C 5.947886 5.455647 6.688420 13.798166 6.246270 31 C 4.934778 4.898444 5.362026 12.575456 5.464420 32 H 2.099310 2.149225 6.308744 9.585628 1.081598 33 H 3.231160 2.146963 6.147780 12.257581 3.143788 34 H 3.198252 4.959857 1.940037 8.170488 4.321217 35 H 5.080252 6.138090 3.321387 10.944605 6.141167 36 H 6.850748 8.902054 3.348495 7.711348 8.151807 37 H 6.858257 9.078443 4.070719 5.633920 8.056163 38 H 8.050611 10.283091 5.833969 3.487420 9.077156 39 H 6.597273 8.623197 4.888288 3.493157 7.431720 40 H 5.087810 7.157525 2.517922 5.648651 6.159745 41 H 4.208776 4.508559 4.934875 10.726431 4.582086 42 H 7.160705 6.261821 8.283993 14.935699 7.167756 43 H 6.743657 6.137935 7.447231 14.707749 7.019591 44 H 3.253562 3.964676 4.090121 10.980795 4.115315 45 H 2.502577 4.182253 2.757488 9.223709 3.735548 46 H 5.619886 6.927981 2.987940 9.629825 6.637203 47 H 6.623553 7.908474 3.466876 10.530163 7.726162 48 H 6.082411 6.931897 4.177892 11.320038 6.979336 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564331 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439767 2.965325 2.520032 1.502987 2.479412 17 C 7.200629 4.781520 4.814409 3.912116 4.671193 18 C 6.653072 4.379663 4.269476 3.668593 4.344505 19 C 10.345580 8.967808 8.932332 8.917768 9.256020 20 C 7.362028 5.360789 5.283602 4.931353 5.474615 21 C 8.355217 6.404930 6.529026 6.143691 6.764600 22 C 9.231560 7.485496 7.596223 7.341411 7.878845 23 C 9.227470 7.676949 7.631444 7.540366 7.927109 24 C 8.336139 6.830754 6.599264 6.595191 6.865326 25 C 7.360788 5.630810 5.342881 5.233300 5.556210 26 C 3.298544 2.513518 1.523521 2.534446 2.996441 27 C 3.697010 3.578311 2.531584 3.620625 3.664307 28 C 4.367181 4.718797 3.806458 4.768363 4.659544 29 C 4.692717 5.077796 4.349493 5.121802 5.099160 30 C 4.379335 4.391188 3.847978 4.419980 4.640407 31 C 3.689191 3.108520 2.562030 3.122545 3.617474 32 H 3.127793 4.450581 5.212159 6.616901 7.616005 33 H 1.081251 2.861440 3.567820 4.866343 5.897122 34 H 4.331507 2.644312 1.922164 2.491938 3.088019 35 H 4.919494 2.741594 2.168124 1.093890 2.155003 36 H 8.121473 5.739903 5.873735 4.948482 5.670686 37 H 8.602692 6.557157 6.819691 6.309596 7.042941 38 H 10.072297 8.348292 8.559049 8.273624 8.858612 39 H 8.581112 7.288063 6.941267 7.071714 7.207644 40 H 6.804871 5.139564 4.623176 4.606738 4.782828 41 H 3.967099 3.815766 2.721548 3.861045 3.816141 42 H 5.525349 6.125502 5.433292 6.173160 6.064324 43 H 5.038028 5.072266 4.697019 5.094321 5.353672 44 H 2.734473 1.091648 2.187360 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726909 4.170088 46 H 6.042054 4.213962 2.776882 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238158 2.825152 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229200 0.000000 21 C 4.719913 3.027772 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451532 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941110 3.761870 2.452637 2.423041 25 C 4.156104 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241374 5.755245 10.300164 6.765642 27 C 4.871232 7.236133 6.556592 10.540030 7.376694 28 C 6.125651 8.527965 7.909055 11.876573 8.756628 29 C 6.573433 8.982762 8.551637 12.922251 9.550057 30 C 5.866977 8.208797 7.960308 12.737007 9.094015 31 C 4.524784 6.846641 6.606910 11.493845 7.764302 32 H 6.732509 7.888347 6.999151 8.828252 7.084289 33 H 5.726784 7.628273 7.211461 11.266650 8.067326 34 H 2.451104 4.200378 3.185382 7.108879 3.792864 35 H 2.118397 4.258543 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937839 37 H 4.826420 2.740228 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181797 5.880671 4.631872 2.674021 3.406832 40 H 3.774983 4.030345 2.683311 4.593830 2.150248 41 H 4.889460 7.136065 6.280205 9.778161 6.913795 42 H 7.638220 10.049855 9.628576 13.940957 10.620975 43 H 6.510790 8.766361 8.659657 13.628460 9.868003 44 H 3.388300 5.143699 5.011405 9.887133 6.131580 45 H 2.546023 3.913074 3.528336 8.131806 4.476688 46 H 2.764298 4.797995 4.187322 8.566611 5.081695 47 H 2.690422 4.481701 4.391618 9.421606 5.574938 48 H 3.434131 5.704594 5.400961 10.235585 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080599 9.038034 7.930065 6.717725 27 C 8.707723 9.617747 9.376163 8.155204 7.068189 28 C 10.090592 11.001335 10.736284 9.493945 8.430755 29 C 10.847249 11.857693 11.719387 10.531996 9.387518 30 C 10.325623 11.435614 11.459812 10.366931 9.134058 31 C 8.970771 10.104163 10.188848 9.147711 7.883554 32 H 7.856342 8.302385 8.032855 7.270396 6.765245 33 H 9.090407 10.050058 10.099610 9.188395 8.134004 34 H 5.120945 6.012343 5.856928 4.738836 3.549831 35 H 6.800446 8.070159 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057898 8.684972 7.412168 6.426452 42 H 11.924948 12.924539 12.757689 11.549908 10.427114 43 H 11.052801 12.215037 12.322643 11.275971 10.010501 44 H 7.097350 8.255518 8.567674 7.788499 6.551795 45 H 5.418692 6.521396 6.821677 6.100868 4.908246 46 H 6.437715 7.422972 7.300833 6.143227 4.914344 47 H 6.771937 7.925514 8.078720 7.113220 5.803298 48 H 7.827886 8.929389 8.929058 7.816112 6.534953 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649035 5.638970 6.474519 7.246098 7.254679 33 H 3.121883 3.604814 4.014634 4.035513 3.598849 34 H 3.194434 3.608132 4.993255 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048545 4.095295 36 H 7.295110 8.312032 9.598531 10.022269 9.203340 37 H 8.338218 9.149169 10.518452 11.160988 10.515024 38 H 10.059375 10.641799 12.027389 12.854194 12.386077 39 H 8.155161 8.195958 9.481303 10.612255 10.588801 40 H 5.896994 6.131481 7.471939 8.478046 8.316515 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974613 4.910839 4.965854 4.034611 45 H 3.459108 4.487517 5.711462 6.131349 5.425713 46 H 3.320581 3.653289 4.737907 5.443982 5.226279 47 H 4.006248 4.726049 5.640884 5.962968 5.409422 48 H 2.663623 3.188246 3.928238 4.239078 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506823 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951917 4.910490 0.000000 35 H 2.824020 7.117038 4.795809 3.492951 0.000000 36 H 7.843566 8.688658 8.556260 5.241772 5.201963 37 H 9.137484 8.315070 9.275426 5.649699 6.813027 38 H 11.038943 9.057750 10.896018 7.036244 8.940052 39 H 9.446150 7.324226 9.455386 5.024250 8.080819 40 H 7.124814 6.403541 7.536325 2.762078 5.623165 41 H 3.368415 5.283117 4.149021 3.165930 4.518272 42 H 3.389596 8.032562 4.802501 6.928983 6.056090 43 H 2.135099 8.047868 4.126002 6.554352 4.566537 44 H 2.794039 5.150831 2.702174 3.633599 2.572182 45 H 4.099029 4.582080 3.798093 2.546475 3.019066 46 H 4.247927 7.379907 6.214276 2.662282 3.061599 47 H 4.429268 8.570764 6.827302 3.900314 2.516916 48 H 3.068387 7.874467 5.718098 3.756731 2.475625 36 37 38 39 40 36 H 0.000000 37 H 2.309156 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298197 4.957104 4.301407 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815023 10.103617 7.350903 5.444928 42 H 11.085363 12.244298 13.926226 11.589043 9.497613 43 H 9.711223 11.158572 13.134055 11.550446 9.235041 44 H 6.035328 7.109095 9.065090 8.302756 6.104970 45 H 4.819058 5.519171 7.341713 6.673111 4.592433 46 H 5.809602 6.874467 8.449167 6.369745 4.033463 47 H 5.372398 6.959682 8.856036 7.531678 5.145071 48 H 6.701140 8.108011 9.919666 8.081808 5.695768 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965281 4.514081 0.000000 45 H 4.563386 7.190071 6.074723 1.773867 0.000000 46 H 3.492366 6.400426 6.061846 4.762900 4.395575 47 H 4.894387 6.878352 5.989847 4.918714 4.817699 48 H 3.550528 5.137174 4.551639 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214485021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000007 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2866 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3045 2472. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000160 -0.000000997 -0.000000795 2 9 -0.000000044 -0.000000203 -0.000000148 3 9 0.000000954 0.000001375 0.000000563 4 8 0.000000178 0.000000307 0.000000221 5 7 -0.000000279 0.000000080 0.000000442 6 7 -0.000000897 0.000000533 0.000000942 7 7 -0.000000761 0.000000765 0.000000937 8 7 0.000000070 -0.000000274 -0.000000297 9 7 -0.000000261 -0.000000046 0.000000053 10 6 -0.000001039 0.000000509 0.000001011 11 6 -0.000000895 0.000000745 0.000001047 12 6 -0.000000434 -0.000000099 0.000000230 13 6 0.000000099 0.000000069 0.000000023 14 6 0.000000232 -0.000000271 -0.000000374 15 6 0.000000837 -0.000000119 -0.000000598 16 6 0.000000222 -0.000000585 -0.000000432 17 6 -0.000000270 -0.000001136 -0.000000718 18 6 -0.000000078 -0.000000621 -0.000000635 19 6 -0.000000153 -0.000000331 0.000000068 20 6 -0.000000180 -0.000000565 -0.000000326 21 6 -0.000000391 -0.000000751 -0.000000358 22 6 -0.000000519 -0.000000687 -0.000000289 23 6 -0.000000242 -0.000000252 -0.000000156 24 6 0.000000115 -0.000000025 -0.000000150 25 6 0.000000112 -0.000000255 -0.000000246 26 6 0.000000286 0.000000366 0.000000151 27 6 0.000000577 0.000000749 0.000000244 28 6 0.000000672 0.000000991 0.000000404 29 6 0.000000619 0.000000833 0.000000310 30 6 0.000000401 0.000000418 0.000000063 31 6 0.000000208 0.000000172 0.000000010 32 1 -0.000001012 0.000000850 0.000001267 33 1 -0.000000632 0.000000461 0.000000719 34 1 0.000000176 0.000000189 0.000000017 35 1 0.000000145 -0.000000512 -0.000000485 36 1 -0.000000366 -0.000001367 -0.000000873 37 1 -0.000000602 -0.000001127 -0.000000557 38 1 -0.000000665 -0.000000925 -0.000000355 39 1 0.000000285 0.000000267 0.000000059 40 1 0.000000316 0.000000079 -0.000000127 41 1 0.000000603 0.000000892 0.000000360 42 1 0.000000753 0.000001007 0.000000384 43 1 0.000000307 0.000000267 0.000000043 44 1 -0.000000528 -0.000000257 0.000000120 45 1 -0.000000538 -0.000000210 0.000000098 46 1 0.000000913 0.000000053 -0.000000458 47 1 0.000000914 -0.000000391 -0.000000874 48 1 0.000000952 0.000000025 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000037 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -3.91D-11 DEPred=-1.52D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.53973616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.914862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972966 6.685674 2 9 0 -2.018491 10.802728 2.800187 3 9 0 2.366575 9.395216 -0.054845 4 8 0 1.083375 8.432579 4.455566 5 7 0 1.115333 11.190449 5.099052 6 7 0 2.097014 10.918154 5.982105 7 7 0 2.730058 12.575635 4.579130 8 7 0 -0.484683 7.382123 6.489047 9 7 0 3.758515 4.215869 11.982158 10 6 0 3.039212 11.773534 5.629295 11 6 0 1.511154 12.175283 4.271198 12 6 0 -0.112706 10.433347 5.106643 13 6 0 -0.057033 9.194295 4.172751 14 6 0 -1.349040 8.335055 4.371639 15 6 0 -1.352176 7.108868 3.451825 16 6 0 -1.469125 7.889812 5.802131 17 6 0 -2.181895 7.279903 8.045555 18 6 0 -0.861541 7.036549 7.767931 19 6 0 2.977803 4.698292 11.269390 20 6 0 0.125556 6.445500 8.681324 21 6 0 -0.111901 6.374178 10.061046 22 6 0 0.817381 5.800573 10.912229 23 6 0 2.015283 5.290115 10.393830 24 6 0 2.267864 5.364726 9.018328 25 6 0 1.329328 5.937649 8.175090 26 6 0 0.056486 9.651384 2.723854 27 6 0 1.173930 9.306746 1.963452 28 6 0 1.281481 9.742301 0.651786 29 6 0 0.308410 10.522352 0.047122 30 6 0 -0.810994 10.873872 0.793771 31 6 0 -0.916156 10.437338 2.103753 32 1 0 3.982966 11.823858 6.155271 33 1 0 0.886148 12.564619 3.479435 34 1 0 0.931536 8.013624 5.323169 35 1 0 -2.212460 8.963230 4.133948 36 1 0 -2.731947 7.071859 8.951964 37 1 0 -1.024022 6.787094 10.479757 38 1 0 0.627637 5.752001 11.979094 39 1 0 3.196205 4.971170 8.618310 40 1 0 1.519950 5.990355 7.109040 41 1 0 1.954612 8.701580 2.407152 42 1 0 0.428276 10.844592 -0.981050 43 1 0 -1.604695 11.481727 0.373489 44 1 0 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6.320671 9.527833 4.987852 5.903046 18 C 2.541483 6.340435 8.785207 4.086974 5.318442 19 C 8.186118 11.573871 12.274893 7.997622 9.148222 20 C 3.980877 7.626936 9.489133 4.766858 6.027178 21 C 4.697982 8.715917 10.844389 6.089918 7.023101 22 C 6.071661 9.943286 11.644663 6.977585 7.933004 23 C 6.761598 10.213895 11.231655 6.782810 7.978629 24 C 6.292322 9.306449 9.928599 5.624370 7.115343 25 C 4.977392 7.985391 8.986795 4.485536 6.090953 26 C 5.255759 2.374225 3.622611 2.353468 3.021828 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585748 4.077983 1.340607 4.027824 4.680055 29 C 7.827123 3.615584 2.348804 4.939848 5.159407 30 C 6.910545 2.342822 3.606040 4.791377 4.727199 31 C 5.590321 1.354131 4.064713 3.680789 3.696748 32 H 7.958650 6.951027 6.861236 4.774661 3.120917 33 H 6.794833 3.464472 4.972718 4.250351 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190020 35 H 2.837852 2.280415 6.220946 3.353738 4.118997 36 H 2.449670 7.229990 10.607334 6.051928 6.827098 37 H 4.422244 8.722963 11.369974 6.590874 7.274500 38 H 6.770292 10.805747 12.693015 7.999792 8.783481 39 H 7.118046 9.749394 9.771597 5.811527 7.442757 40 H 4.918926 7.365168 7.976911 3.632627 5.589699 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861001 4.504017 2.591438 5.983624 6.128565 43 H 7.348248 2.553650 4.506439 5.760762 5.460251 44 H 4.157623 2.309341 6.128253 3.357542 2.073989 45 H 3.482604 3.832951 6.766294 2.730795 2.038834 46 H 4.209662 4.649940 5.476896 2.607621 5.160695 47 H 3.466769 4.391341 6.574081 3.932589 5.952672 48 H 4.608272 3.474727 4.879404 3.345549 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407456 6.399602 0.000000 9 N 9.147778 11.213752 7.629165 0.000000 10 C 1.320563 1.357126 5.695744 9.899220 0.000000 11 C 2.202454 1.319406 5.645936 11.307599 2.083457 12 C 2.425764 3.598468 3.370367 10.045700 3.464658 13 C 3.299298 4.400736 2.971882 10.016485 4.284942 14 C 4.597965 5.887666 2.477622 10.048623 5.715032 15 C 5.727992 6.915272 3.170478 10.356408 6.766445 16 C 4.681944 6.409822 1.303353 8.889253 5.953006 17 C 5.983624 8.011751 2.305145 7.757166 7.300067 18 C 5.197026 7.331405 1.377311 6.860092 6.498358 19 C 8.210838 10.337964 6.484091 1.162016 9.048397 20 C 5.583643 7.822403 2.460840 5.391210 6.796486 21 C 6.493442 8.751355 3.730160 4.830020 7.663092 22 C 7.220334 9.469316 4.874546 3.508034 8.277813 23 C 7.151561 9.348820 5.086615 2.591456 8.110730 24 C 6.331541 8.480408 4.247784 3.510868 7.290634 25 C 5.495813 7.678271 2.867033 4.833140 6.592597 26 C 4.047796 4.375075 4.429344 11.356321 4.673517 27 C 4.426996 4.466423 5.190008 11.531331 4.796116 28 C 5.519060 5.054719 6.539373 12.847353 5.656070 29 C 6.211262 5.533483 7.210301 13.932697 6.339037 30 C 5.947880 5.455639 6.688420 13.798167 6.246261 31 C 4.934774 4.898437 5.362025 12.575457 5.464413 32 H 2.099309 2.149225 6.308748 9.585639 1.081598 33 H 3.231160 2.146963 6.147781 12.257586 3.143788 34 H 3.198254 4.959861 1.940037 8.170489 4.321219 35 H 5.080254 6.138089 3.321387 10.944605 6.141167 36 H 6.850760 8.902063 3.348495 7.711345 8.151819 37 H 6.858236 9.078421 4.070714 5.633921 8.056142 38 H 8.050596 10.283075 5.833967 3.487421 9.077142 39 H 6.597304 8.623234 4.888291 3.493157 7.431757 40 H 5.087847 7.157564 2.517927 5.648651 6.159786 41 H 4.208773 4.508560 4.934876 10.726435 4.582082 42 H 7.160699 6.261813 8.283993 14.935702 7.167746 43 H 6.743651 6.137926 7.447230 14.707750 7.019582 44 H 3.253562 3.964676 4.090116 10.980790 4.115315 45 H 2.502577 4.182253 2.757485 9.223704 3.735548 46 H 5.619887 6.927984 2.987938 9.629824 6.637203 47 H 6.623555 7.908473 3.466880 10.530168 7.726162 48 H 6.082406 6.931891 4.177892 11.320038 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965325 2.520032 1.502987 2.479412 17 C 7.200633 4.781522 4.814410 3.912116 4.671192 18 C 6.653074 4.379662 4.269475 3.668593 4.344504 19 C 10.345586 8.967807 8.932333 8.917769 9.256021 20 C 7.362031 5.360787 5.283602 4.931353 5.474615 21 C 8.355206 6.404917 6.529019 6.143688 6.764603 22 C 9.231551 7.485485 7.596217 7.341410 7.878847 23 C 9.227475 7.676947 7.631444 7.540366 7.927110 24 C 8.336159 6.830763 6.599271 6.595194 6.865325 25 C 7.360809 5.630820 5.342889 5.233302 5.556208 26 C 3.298545 2.513518 1.523521 2.534446 2.996441 27 C 3.697014 3.578312 2.531584 3.620625 3.664306 28 C 4.367184 4.718798 3.806458 4.768363 4.659543 29 C 4.692717 5.077796 4.349494 5.121801 5.099159 30 C 4.379332 4.391189 3.847979 4.419980 4.640408 31 C 3.689187 3.108521 2.562031 3.122545 3.617475 32 H 3.127792 4.450580 5.212157 6.616900 7.616002 33 H 1.081251 2.861440 3.567823 4.866344 5.897125 34 H 4.331513 2.644312 1.922164 2.491938 3.088018 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121478 5.739905 5.873736 4.948482 5.670684 37 H 8.602668 6.557134 6.819679 6.309591 7.042944 38 H 10.072280 8.348275 8.559040 8.273621 8.858615 39 H 8.581144 7.288078 6.941279 7.071718 7.207641 40 H 6.804907 5.139585 4.623192 4.606743 4.782823 41 H 3.967107 3.815767 2.721548 3.861044 3.816140 42 H 5.525348 6.125503 5.433292 6.173159 6.064324 43 H 5.038022 5.072266 4.697020 5.094321 5.353673 44 H 2.734472 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042059 4.213962 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861901 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027774 2.501814 3.716849 1.401822 22 C 5.975461 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941108 3.761870 2.452637 2.423041 25 C 4.156106 3.761264 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755245 10.300165 6.765642 27 C 4.871232 7.236134 6.556593 10.540033 7.376695 28 C 6.125651 8.527965 7.909055 11.876576 8.756629 29 C 6.573433 8.982762 8.551637 12.922254 9.550058 30 C 5.866977 8.208797 7.960308 12.737008 9.094015 31 C 4.524783 6.846641 6.606910 11.493845 7.764302 32 H 6.732513 7.888359 6.999160 8.828265 7.084299 33 H 5.726784 7.628274 7.211461 11.266656 8.067328 34 H 2.451104 4.200379 3.185382 7.108881 3.792865 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603448 2.937838 37 H 4.826416 2.740232 2.728119 4.582709 2.161615 38 H 6.864512 5.069585 4.647754 2.671565 3.407098 39 H 6.181800 5.880668 4.631872 2.674021 3.406832 40 H 3.774986 4.030341 2.683311 4.593831 2.150249 41 H 4.889461 7.136066 6.280207 9.778165 6.913797 42 H 7.638219 10.049855 9.628576 13.940960 10.620975 43 H 6.510790 8.766361 8.659657 13.628461 9.868003 44 H 3.388297 5.143697 5.011400 9.887129 6.131575 45 H 2.546025 3.913078 3.528335 8.131801 4.476685 46 H 2.764296 4.797991 4.187318 8.566610 5.081693 47 H 2.690424 4.481702 4.391622 9.421611 5.574942 48 H 3.434131 5.704594 5.400960 10.235584 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037588 9.080594 9.038035 7.930072 6.717732 27 C 8.707718 9.617743 9.376165 8.155213 7.068198 28 C 10.090587 11.001332 10.736287 9.493954 8.430764 29 C 10.847243 11.857689 11.719389 10.532004 9.387526 30 C 10.325617 11.435609 11.459813 10.366938 9.134065 31 C 8.970764 10.104157 10.188848 9.147718 7.883561 32 H 7.856337 8.302382 8.032867 7.270424 6.765273 33 H 9.090394 10.050049 10.099615 9.188414 8.134023 34 H 5.120940 6.012339 5.856929 4.738844 3.549840 35 H 6.800443 8.070157 8.399507 7.541864 6.166785 36 H 2.929413 4.249298 5.271602 5.283637 4.287647 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262528 9.057896 8.684976 7.412178 6.426462 42 H 11.924943 12.924535 12.757691 11.549917 10.427122 43 H 11.052794 12.215032 12.322643 11.275978 10.010508 44 H 7.097334 8.255504 8.567669 7.788504 6.551802 45 H 5.418676 6.521382 6.821673 6.100874 4.908255 46 H 6.437715 7.422972 7.300832 6.143223 4.914339 47 H 6.771947 7.925523 8.078725 7.113220 5.803297 48 H 7.827887 8.929390 8.929057 7.816109 6.534950 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649027 5.638961 6.474507 7.246085 7.254668 33 H 3.121887 3.604824 4.014644 4.035518 3.598849 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295111 8.312033 9.598532 10.022269 9.203340 37 H 8.338206 9.149158 10.518442 11.160977 10.515012 38 H 10.059367 10.641792 12.027382 12.854187 12.386068 39 H 8.155174 8.195972 9.481317 10.612269 10.588813 40 H 5.897009 6.131497 7.471954 8.478060 8.316529 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320585 3.653293 4.737911 5.443987 5.226284 47 H 4.006247 4.726046 5.640880 5.962965 5.409419 48 H 2.663621 3.188240 3.928233 4.239076 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506814 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951918 4.910496 0.000000 35 H 2.824020 7.117039 4.795807 3.492952 0.000000 36 H 7.843567 8.688673 8.556261 5.241773 5.201964 37 H 9.137471 8.315052 9.275401 5.649689 6.813021 38 H 11.038933 9.057737 10.896000 7.036237 8.940049 39 H 9.446162 7.324267 9.455415 5.024262 8.080824 40 H 7.124828 6.403583 7.536358 2.762097 5.623170 41 H 3.368415 5.283108 4.149033 3.165932 4.518271 42 H 3.389596 8.032549 4.802506 6.928984 6.056089 43 H 2.135099 8.047857 4.125998 6.554353 4.566537 44 H 2.794041 5.150831 2.702172 3.633597 2.572182 45 H 4.099031 4.582080 3.798092 2.546472 3.019071 46 H 4.247931 7.379906 6.214284 2.662282 3.061599 47 H 4.429266 8.570763 6.827302 3.900316 2.516914 48 H 3.068388 7.874458 5.718099 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309167 0.000000 38 H 4.710876 2.459148 0.000000 39 H 6.298191 4.957104 4.301407 0.000000 40 H 4.758639 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815014 10.103611 7.350919 5.444945 42 H 11.085363 12.244287 13.926218 11.589056 9.497627 43 H 9.711224 11.158558 13.134045 11.550458 9.235054 44 H 6.035327 7.109069 9.065070 8.302768 6.104987 45 H 4.819064 5.519146 7.341693 6.673122 4.592453 46 H 5.809597 6.874468 8.449168 6.369740 4.033454 47 H 5.372398 6.959695 8.856048 7.531676 5.145065 48 H 6.701140 8.108012 9.919668 8.081805 5.695763 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965285 4.514084 0.000000 45 H 4.563386 7.190072 6.074725 1.773867 0.000000 46 H 3.492369 6.400431 6.061851 4.762900 4.395575 47 H 4.894385 6.878348 5.989844 4.918712 4.817702 48 H 3.550520 5.137171 4.551641 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212437345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3430 1985. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3096. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3134 1526. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 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 -0.000000141 -0.000001029 -0.000000796 2 9 -0.000000079 -0.000000205 -0.000000112 3 9 0.000000903 0.000001390 0.000000602 4 8 0.000000295 0.000000380 0.000000092 5 7 -0.000000851 0.000000441 0.000000843 6 7 -0.000000528 0.000000280 0.000000435 7 7 -0.000001003 0.000000946 0.000001278 8 7 -0.000000023 -0.000000399 -0.000000349 9 7 -0.000000297 -0.000000114 0.000000042 10 6 -0.000000848 0.000000621 0.000001272 11 6 -0.000000571 0.000000209 0.000000475 12 6 -0.000000408 -0.000000046 0.000000219 13 6 0.000000076 0.000000091 0.000000103 14 6 0.000000288 -0.000000273 -0.000000388 15 6 0.000000805 -0.000000158 -0.000000531 16 6 0.000000163 -0.000000578 -0.000000453 17 6 -0.000000202 -0.000001087 -0.000000729 18 6 -0.000000013 -0.000000622 -0.000000544 19 6 -0.000000174 -0.000000143 0.000000006 20 6 -0.000000161 -0.000000537 -0.000000382 21 6 -0.000000381 -0.000000842 -0.000000418 22 6 -0.000000417 -0.000000741 -0.000000341 23 6 -0.000000234 -0.000000324 -0.000000158 24 6 0.000000049 -0.000000021 -0.000000044 25 6 0.000000116 -0.000000164 -0.000000166 26 6 0.000000283 0.000000321 0.000000156 27 6 0.000000600 0.000000738 0.000000260 28 6 0.000000708 0.000001011 0.000000332 29 6 0.000000634 0.000000795 0.000000334 30 6 0.000000410 0.000000397 0.000000098 31 6 0.000000187 0.000000250 -0.000000051 32 1 -0.000000995 0.000000889 0.000001297 33 1 -0.000000652 0.000000442 0.000000712 34 1 0.000000150 0.000000173 0.000000071 35 1 0.000000150 -0.000000440 -0.000000492 36 1 -0.000000382 -0.000001349 -0.000000840 37 1 -0.000000648 -0.000001130 -0.000000561 38 1 -0.000000664 -0.000000948 -0.000000376 39 1 0.000000255 0.000000303 0.000000086 40 1 0.000000321 0.000000090 -0.000000129 41 1 0.000000607 0.000000892 0.000000398 42 1 0.000000764 0.000001005 0.000000394 43 1 0.000000308 0.000000259 0.000000057 44 1 -0.000000595 -0.000000210 0.000000069 45 1 -0.000000593 -0.000000282 0.000000120 46 1 0.000000912 0.000000081 -0.000000491 47 1 0.000000928 -0.000000389 -0.000000858 48 1 0.000000950 0.000000030 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 RMS 0.000000564 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 0.000000042 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= 4.77D-11 DEPred=-5.91D-12 R=-8.07D+00 Trust test=-8.07D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.38454176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 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0.01295 -0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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=-1.206000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972972 6.685680 2 9 0 -2.018490 10.802731 2.800185 3 9 0 2.366572 9.395202 -0.054846 4 8 0 1.083372 8.432581 4.455568 5 7 0 1.115338 11.190449 5.099049 6 7 0 2.097016 10.918154 5.982105 7 7 0 2.730070 12.575626 4.579124 8 7 0 -0.484685 7.382129 6.489051 9 7 0 3.758519 4.215868 11.982153 10 6 0 3.039218 11.773530 5.629296 11 6 0 1.511168 12.175273 4.271187 12 6 0 -0.112704 10.433352 5.106641 13 6 0 -0.057035 9.194298 4.172752 14 6 0 -1.349043 8.335062 4.371643 15 6 0 -1.352185 7.108873 3.451831 16 6 0 -1.469128 7.889819 5.802135 17 6 0 -2.181896 7.279906 8.045558 18 6 0 -0.861542 7.036553 7.767934 19 6 0 2.977807 4.698293 11.269387 20 6 0 0.125555 6.445502 8.681326 21 6 0 -0.111917 6.374142 10.061043 22 6 0 0.817366 5.800536 10.912224 23 6 0 2.015286 5.290116 10.393828 24 6 0 2.267882 5.364764 9.018332 25 6 0 1.329343 5.937687 8.175095 26 6 0 0.056484 9.651383 2.723854 27 6 0 1.173927 9.306741 1.963452 28 6 0 1.281478 9.742292 0.651785 29 6 0 0.308409 10.522343 0.047120 30 6 0 -0.810994 10.873867 0.793768 31 6 0 -0.916157 10.437337 2.103751 32 1 0 3.982969 11.823855 6.155276 33 1 0 0.886167 12.564606 3.479418 34 1 0 0.931532 8.013627 5.323171 35 1 0 -2.212462 8.963239 4.133954 36 1 0 -2.731949 7.071863 8.951967 37 1 0 -1.024052 6.787028 10.479754 38 1 0 0.627609 5.751934 11.979086 39 1 0 3.196236 4.971238 8.618316 40 1 0 1.519978 5.990421 7.109049 41 1 0 1.954608 8.701574 2.407153 42 1 0 0.428276 10.844580 -0.981053 43 1 0 -1.604694 11.481723 0.373484 44 1 0 -0.937376 11.088964 4.820660 45 1 0 -0.265811 10.108339 6.137466 46 1 0 -0.463419 6.500626 3.634181 47 1 0 -2.239529 6.496792 3.633189 48 1 0 -1.354698 7.415221 2.402883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787178 0.000000 5 N 5.430692 3.905891 5.599208 2.832124 0.000000 6 N 5.895803 5.203396 6.231919 3.088019 1.348193 7 N 7.617028 5.371835 5.632131 4.460011 2.190068 8 N 2.554161 5.259355 7.416516 2.774402 4.358380 9 N 9.345096 12.691302 13.177722 9.032528 10.149301 10 C 7.181373 5.875946 6.198255 4.045357 2.079053 11 C 6.595175 4.062783 5.212972 3.771571 1.346074 12 C 4.082162 3.014665 5.819408 2.420244 1.442685 13 C 4.030380 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714193 3.809618 5.599396 2.948157 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250641 17 C 1.714008 6.320676 9.527832 4.987852 5.903051 18 C 2.541484 6.340439 8.785205 4.086974 5.318445 19 C 8.186119 11.573873 12.274886 7.997620 9.148221 20 C 3.980877 7.626939 9.489130 4.766857 6.027180 21 C 4.697981 8.715933 10.844396 6.089929 7.023130 22 C 6.071661 9.943300 11.644667 6.977594 7.933029 23 C 6.761600 10.213898 11.231648 6.782808 7.978629 24 C 6.292324 9.306440 9.928581 5.624356 7.115317 25 C 4.977394 7.985381 8.986778 4.485519 6.090925 26 C 5.255761 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642536 3.658382 28 C 7.585749 4.077983 1.340607 4.027823 4.680056 29 C 7.827125 3.615584 2.348804 4.939847 5.159408 30 C 6.910549 2.342822 3.606040 4.791376 4.727201 31 C 5.590325 1.354131 4.064713 3.680789 3.696750 32 H 7.958650 6.951032 6.861247 4.774663 3.120918 33 H 6.794843 3.464476 4.972700 4.250340 2.136359 34 H 4.125038 4.779874 5.735081 0.975353 3.190018 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229995 10.607332 6.051928 6.827104 37 H 4.422243 8.722991 11.369991 6.590895 7.274551 38 H 6.770291 10.805768 12.693026 7.999807 8.783520 39 H 7.118048 9.749376 9.771568 5.811503 7.442712 40 H 4.918930 7.365147 7.976881 3.632592 5.589644 41 H 6.558009 4.511634 2.590806 2.242189 3.761007 42 H 8.861003 4.504017 2.591437 5.983623 6.128566 43 H 7.348253 2.553651 4.506439 5.760762 5.460254 44 H 4.157632 2.309342 6.128251 3.357542 2.073990 45 H 3.482608 3.832951 6.766294 2.730796 2.038834 46 H 4.209660 4.649936 5.476891 2.607622 5.160693 47 H 3.466764 4.391341 6.574082 3.932590 5.952671 48 H 4.608268 3.474722 4.879407 3.345553 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407454 6.399600 0.000000 9 N 9.147776 11.213746 7.629165 0.000000 10 C 1.320563 1.357126 5.695742 9.899214 0.000000 11 C 2.202454 1.319406 5.645934 11.307595 2.083457 12 C 2.425764 3.598468 3.370370 10.045703 3.464658 13 C 3.299299 4.400736 2.971882 10.016485 4.284944 14 C 4.597965 5.887665 2.477622 10.048622 5.715032 15 C 5.727993 6.915272 3.170478 10.356408 6.766447 16 C 4.681942 6.409821 1.303353 8.889253 5.953005 17 C 5.983626 8.011756 2.305145 7.757167 7.300069 18 C 5.197026 7.331406 1.377311 6.860093 6.498358 19 C 8.210836 10.337958 6.484091 1.162016 9.048391 20 C 5.583643 7.822402 2.460840 5.391211 6.796484 21 C 6.493471 8.751384 3.730164 4.830019 7.663121 22 C 7.220359 9.469341 4.874549 3.508034 8.277838 23 C 7.151559 9.348816 5.086616 2.591456 8.110725 24 C 6.331509 8.480372 4.247781 3.510869 7.290597 25 C 5.495779 7.678234 2.867029 4.833140 6.592559 26 C 4.047800 4.375076 4.429344 11.356319 4.673522 27 C 4.426999 4.466423 5.190007 11.531326 4.796121 28 C 5.519064 5.054720 6.539371 12.847348 5.656076 29 C 6.211267 5.533487 7.210300 13.932692 6.339044 30 C 5.947885 5.455644 6.688420 13.798166 6.246268 31 C 4.934777 4.898441 5.362026 12.575457 5.464419 32 H 2.099310 2.149225 6.308745 9.585632 1.081598 33 H 3.231160 2.146964 6.147779 12.257583 3.143788 34 H 3.198254 4.959857 1.940035 8.170488 4.321218 35 H 5.080252 6.138089 3.321387 10.944605 6.141167 36 H 6.850762 8.902068 3.348495 7.711349 8.151821 37 H 6.858288 9.078476 4.070721 5.633920 8.056197 38 H 8.050637 10.283119 5.833971 3.487421 9.077186 39 H 6.597250 8.623172 4.888286 3.493157 7.431694 40 H 5.087782 7.157497 2.517920 5.648650 6.159716 41 H 4.208775 4.508556 4.934873 10.726429 4.582085 42 H 7.160704 6.261817 8.283992 14.935698 7.167754 43 H 6.743656 6.137932 7.447231 14.707749 7.019589 44 H 3.253562 3.964677 4.090121 10.980795 4.115315 45 H 2.502577 4.182253 2.757488 9.223710 3.735547 46 H 5.619888 6.927981 2.987940 9.629825 6.637204 47 H 6.623555 7.908473 3.466879 10.530166 7.726163 48 H 6.082409 6.931893 4.177893 11.320038 6.979334 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369742 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876950 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965326 2.520032 1.502987 2.479412 17 C 7.200640 4.781529 4.814412 3.912116 4.671189 18 C 6.653077 4.379668 4.269477 3.668593 4.344503 19 C 10.345582 8.967809 8.932332 8.917768 9.256021 20 C 7.362032 5.360792 5.283603 4.931353 5.474614 21 C 8.355235 6.404943 6.529033 6.143693 6.764598 22 C 9.231576 7.485506 7.596228 7.341413 7.878843 23 C 9.227473 7.676951 7.631445 7.540366 7.927110 24 C 8.336128 6.830747 6.599259 6.595190 6.865329 25 C 7.360777 5.630801 5.342875 5.233298 5.556213 26 C 3.298540 2.513518 1.523521 2.534446 2.996440 27 C 3.697006 3.578311 2.531584 3.620625 3.664306 28 C 4.367176 4.718798 3.806458 4.768363 4.659542 29 C 4.692713 5.077796 4.349494 5.121802 5.099158 30 C 4.379331 4.391189 3.847979 4.419980 4.640406 31 C 3.689188 3.108521 2.562031 3.122545 3.617473 32 H 3.127793 4.450581 5.212160 6.616901 7.616006 33 H 1.081251 2.861440 3.567817 4.866341 5.897118 34 H 4.331506 2.644312 1.922164 2.491937 3.088019 35 H 4.919493 2.741594 2.168124 1.093890 2.155004 36 H 8.121486 5.739912 5.873738 4.948482 5.670680 37 H 8.602722 6.557178 6.819703 6.309599 7.042937 38 H 10.072321 8.348307 8.559057 8.273626 8.858609 39 H 8.581090 7.288048 6.941257 7.071712 7.207648 40 H 6.804845 5.139545 4.623163 4.606735 4.782834 41 H 3.967096 3.815766 2.721547 3.861044 3.816140 42 H 5.525344 6.125503 5.433292 6.173160 6.064322 43 H 5.038025 5.072266 4.697020 5.094321 5.353671 44 H 2.734474 1.091648 2.187361 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042052 4.213962 2.776882 2.166411 1.092301 47 H 6.835197 4.710728 3.511545 2.171985 1.093121 48 H 5.861898 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027772 2.501814 3.716848 1.401822 22 C 5.975463 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941112 3.761870 2.452637 2.423041 25 C 4.156104 3.761268 2.484606 3.718625 1.401161 26 C 3.860882 6.241377 5.755245 10.300163 6.765642 27 C 4.871231 7.236133 6.556592 10.540029 7.376693 28 C 6.125651 8.527965 7.909054 11.876571 8.756627 29 C 6.573434 8.982764 8.551637 12.922250 9.550057 30 C 5.866978 8.208800 7.960310 12.737007 9.094015 31 C 4.524785 6.846645 6.606912 11.493845 7.764303 32 H 6.732511 7.888359 6.999158 8.828257 7.084296 33 H 5.726785 7.628283 7.211465 11.266652 8.067330 34 H 2.451103 4.200378 3.185382 7.108879 3.792864 35 H 2.118398 4.258544 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603452 2.937840 37 H 4.826422 2.740226 2.728120 4.582708 2.161615 38 H 6.864515 5.069582 4.647754 2.671565 3.407098 39 H 6.181796 5.880673 4.631872 2.674021 3.406832 40 H 3.774982 4.030347 2.683311 4.593830 2.150249 41 H 4.889459 7.136064 6.280204 9.778158 6.913793 42 H 7.638220 10.049856 9.628576 13.940955 10.620974 43 H 6.510792 8.766364 8.659659 13.628461 9.868005 44 H 3.388301 5.143707 5.011409 9.887134 6.131583 45 H 2.546026 3.913085 3.528342 8.131806 4.476692 46 H 2.764296 4.797989 4.187318 8.566611 5.081693 47 H 2.690422 4.481695 4.391618 9.421609 5.574938 48 H 3.434131 5.704591 5.400960 10.235585 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037600 9.080604 9.038034 7.930059 6.717718 27 C 8.707727 9.617750 9.376161 8.155197 7.068181 28 C 10.090596 11.001338 10.736282 9.493938 8.430748 29 C 10.847254 11.857697 11.719386 10.531990 9.387511 30 C 10.325630 11.435620 11.459813 10.366926 9.134053 31 C 8.970778 10.104169 10.188848 9.147706 7.883549 32 H 7.856366 8.302407 8.032861 7.270383 6.765233 33 H 9.090424 10.050073 10.099613 9.188385 8.133993 34 H 5.120950 6.012347 5.856927 4.738831 3.549824 35 H 6.800449 8.070161 8.399507 7.541860 6.166780 36 H 2.929408 4.249295 5.271605 5.283644 4.287654 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262535 9.057900 8.684970 7.412160 6.426444 42 H 11.924953 12.924543 12.757688 11.549902 10.427108 43 H 11.052808 12.215043 12.322644 11.275966 10.010497 44 H 7.097362 8.255528 8.567675 7.788491 6.551787 45 H 5.418705 6.521407 6.821679 6.100860 4.908237 46 H 6.437710 7.422968 7.300832 6.143230 4.914347 47 H 6.771933 7.925511 8.078723 7.113227 5.803306 48 H 7.827884 8.929387 8.929058 7.816113 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826118 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649034 5.638969 6.474517 7.246095 7.254677 33 H 3.121878 3.604809 4.014628 4.035507 3.598844 34 H 3.194433 3.608131 4.993255 5.875258 5.633194 35 H 2.758630 4.036918 4.994001 5.048545 4.095296 36 H 7.295113 8.312033 9.598532 10.022270 9.203343 37 H 8.338229 9.149178 10.518461 11.160999 10.515036 38 H 10.059384 10.641806 12.027396 12.854202 12.386086 39 H 8.155151 8.195946 9.481291 10.612244 10.588791 40 H 5.896981 6.131467 7.471926 8.478034 8.316505 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974614 4.910841 4.965856 4.034613 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320582 3.653289 4.737906 5.443982 5.226279 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188243 3.928235 4.239075 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506821 0.000000 33 H 3.109036 4.159219 0.000000 34 H 4.433170 4.951919 4.910488 0.000000 35 H 2.824021 7.117038 4.795807 3.492951 0.000000 36 H 7.843570 8.688673 8.556272 5.241772 5.201964 37 H 9.137496 8.315107 9.275454 5.649708 6.813031 38 H 11.038952 9.057782 10.896040 7.036251 8.940055 39 H 9.446141 7.324198 9.455365 5.024241 8.080817 40 H 7.124803 6.403511 7.536301 2.762062 5.623162 41 H 3.368415 5.283116 4.149016 3.165930 4.518272 42 H 3.389596 8.032560 4.802495 6.928983 6.056091 43 H 2.135099 8.047866 4.125997 6.554352 4.566538 44 H 2.794041 5.150831 2.702176 3.633598 2.572182 45 H 4.099030 4.582079 3.798094 2.546474 3.019067 46 H 4.247927 7.379909 6.214273 2.662283 3.061599 47 H 4.429266 8.570765 6.827298 3.900315 2.516915 48 H 3.068385 7.874465 5.718092 3.756730 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309150 0.000000 38 H 4.710869 2.459146 0.000000 39 H 6.298200 4.957104 4.301407 0.000000 40 H 4.758650 4.297479 4.956860 2.475170 0.000000 41 H 8.213060 8.815031 10.103622 7.350890 5.444912 42 H 11.085364 12.244308 13.926233 11.589031 9.497600 43 H 9.711228 11.158584 13.134064 11.550437 9.235031 44 H 6.035337 7.109115 9.065105 8.302742 6.104953 45 H 4.819071 5.519194 7.341729 6.673095 4.592414 46 H 5.809595 6.874460 8.449161 6.369750 4.033470 47 H 5.372391 6.959674 8.856031 7.531690 5.145086 48 H 6.701136 8.108008 9.919664 8.081811 5.695772 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965283 4.514083 0.000000 45 H 4.563385 7.190071 6.074724 1.773867 0.000000 46 H 3.492366 6.400425 6.061846 4.762900 4.395576 47 H 4.894386 6.878348 5.989844 4.918713 4.817701 48 H 3.550525 5.137170 4.551637 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213346440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1502. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000062 -0.000001095 -0.000000759 2 9 0.000000036 -0.000000229 -0.000000174 3 9 0.000001014 0.000001367 0.000000508 4 8 0.000000120 0.000000223 0.000000297 5 7 -0.000000425 -0.000000032 0.000000101 6 7 -0.000001001 0.000000626 0.000001156 7 7 -0.000000854 0.000000545 0.000000976 8 7 0.000000239 -0.000000344 -0.000000357 9 7 -0.000000213 -0.000000054 0.000000094 10 6 -0.000000792 0.000000701 0.000000804 11 6 -0.000000838 0.000000921 0.000001320 12 6 -0.000000437 -0.000000138 0.000000153 13 6 0.000000110 0.000000151 -0.000000095 14 6 0.000000310 -0.000000194 -0.000000398 15 6 0.000000816 -0.000000129 -0.000000625 16 6 -0.000000009 -0.000000491 -0.000000600 17 6 -0.000000282 -0.000001063 -0.000000684 18 6 -0.000000265 -0.000000712 -0.000000376 19 6 -0.000000164 -0.000000365 0.000000062 20 6 -0.000000143 -0.000000562 -0.000000257 21 6 -0.000000474 -0.000000775 -0.000000485 22 6 -0.000000565 -0.000000623 -0.000000268 23 6 -0.000000218 -0.000000253 -0.000000130 24 6 0.000000105 -0.000000042 -0.000000237 25 6 0.000000083 -0.000000163 -0.000000207 26 6 0.000000273 0.000000422 0.000000006 27 6 0.000000418 0.000000789 0.000000374 28 6 0.000000717 0.000000923 0.000000503 29 6 0.000000606 0.000000886 0.000000232 30 6 0.000000321 0.000000426 0.000000158 31 6 0.000000298 0.000000036 0.000000160 32 1 -0.000001046 0.000000823 0.000001265 33 1 -0.000000610 0.000000435 0.000000783 34 1 0.000000225 0.000000225 -0.000000033 35 1 0.000000180 -0.000000529 -0.000000457 36 1 -0.000000287 -0.000001342 -0.000000934 37 1 -0.000000558 -0.000001099 -0.000000563 38 1 -0.000000641 -0.000000893 -0.000000310 39 1 0.000000307 0.000000210 0.000000049 40 1 0.000000300 0.000000033 -0.000000172 41 1 0.000000596 0.000000912 0.000000329 42 1 0.000000764 0.000001022 0.000000334 43 1 0.000000289 0.000000285 0.000000020 44 1 -0.000000458 -0.000000268 0.000000126 45 1 -0.000000570 -0.000000227 0.000000148 46 1 0.000000924 0.000000051 -0.000000473 47 1 0.000000908 -0.000000401 -0.000000856 48 1 0.000000951 0.000000013 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001367 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000067 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 3.27D-11 DEPred=-1.21D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.07658030D-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= 2.41177664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 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2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14352 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00001 0.00001 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87256 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00363 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00001 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-0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.638259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972965 6.685671 2 9 0 -2.018491 10.802724 2.800189 3 9 0 2.366579 9.395227 -0.054845 4 8 0 1.083378 8.432579 4.455566 5 7 0 1.115328 11.190450 5.099055 6 7 0 2.097012 10.918154 5.982103 7 7 0 2.730045 12.575648 4.579139 8 7 0 -0.484681 7.382117 6.489044 9 7 0 3.758510 4.215866 11.982161 10 6 0 3.039206 11.773539 5.629297 11 6 0 1.511141 12.175293 4.271209 12 6 0 -0.112708 10.433343 5.106644 13 6 0 -0.057031 9.194293 4.172750 14 6 0 -1.349036 8.335050 4.371635 15 6 0 -1.352167 7.108862 3.451821 16 6 0 -1.469123 7.889806 5.802126 17 6 0 -2.181893 7.279904 8.045553 18 6 0 -0.861539 7.036547 7.767928 19 6 0 2.977799 4.698288 11.269392 20 6 0 0.125557 6.445498 8.681323 21 6 0 -0.111887 6.374209 10.061049 22 6 0 0.817393 5.800603 10.912232 23 6 0 2.015281 5.290112 10.393830 24 6 0 2.267848 5.364691 9.018324 25 6 0 1.329313 5.937615 8.175085 26 6 0 0.056488 9.651385 2.723854 27 6 0 1.173933 9.306751 1.963451 28 6 0 1.281483 9.742309 0.651786 29 6 0 0.308410 10.522358 0.047124 30 6 0 -0.810995 10.873873 0.793773 31 6 0 -0.916156 10.437337 2.103754 32 1 0 3.982962 11.823863 6.155270 33 1 0 0.886132 12.564633 3.479450 34 1 0 0.931541 8.013623 5.323168 35 1 0 -2.212458 8.963222 4.133942 36 1 0 -2.731944 7.071861 8.951962 37 1 0 -1.023995 6.787153 10.479761 38 1 0 0.627661 5.752056 11.979101 39 1 0 3.196178 4.971110 8.618304 40 1 0 1.519924 5.990298 7.109032 41 1 0 1.954616 8.701586 2.407150 42 1 0 0.428276 10.844599 -0.981048 43 1 0 -1.604697 11.481727 0.373492 44 1 0 -0.937384 11.088951 4.820664 45 1 0 -0.265814 10.108326 6.137468 46 1 0 -0.463402 6.500616 3.634178 47 1 0 -2.239512 6.496779 3.633171 48 1 0 -1.354671 7.415211 2.402874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898396 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641966 4.240218 4.787181 0.000000 5 N 5.430681 3.905885 5.599209 2.832128 0.000000 6 N 5.895798 5.203390 6.231912 3.088018 1.348193 7 N 7.617016 5.371826 5.632140 4.460022 2.190068 8 N 2.554162 5.259351 7.416521 2.774403 4.358382 9 N 9.345094 12.691298 13.177738 9.032532 10.149304 10 C 7.181367 5.875937 6.198248 4.045358 2.079052 11 C 6.595160 4.062776 5.212992 3.771588 1.346074 12 C 4.082150 3.014662 5.819409 2.420245 1.442685 13 C 4.030376 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714200 3.809622 5.599397 2.948154 5.045916 16 C 1.736539 4.218830 7.161216 2.936510 4.250641 17 C 1.714008 6.320664 9.527834 4.987851 5.903040 18 C 2.541483 6.340430 8.785209 4.086974 5.318439 19 C 8.186117 11.573869 12.274900 7.997624 9.148225 20 C 3.980876 7.626932 9.489137 4.766858 6.027176 21 C 4.697982 8.715903 10.844383 6.089909 7.023077 22 C 6.071661 9.943274 11.644659 6.977578 7.932985 23 C 6.761597 10.213892 11.231661 6.782811 7.978631 24 C 6.292320 9.306455 9.928614 5.624382 7.115367 25 C 4.977390 7.985398 8.986810 4.485550 6.090979 26 C 5.255756 2.374225 3.622611 2.353469 3.021828 27 C 6.417351 3.623484 2.346008 2.642538 3.658383 28 C 7.585747 4.077983 1.340607 4.027825 4.680056 29 C 7.827120 3.615584 2.348804 4.939849 5.159406 30 C 6.910541 2.342822 3.606040 4.791377 4.727198 31 C 5.590316 1.354131 4.064713 3.680789 3.696746 32 H 7.958647 6.951023 6.861231 4.774661 3.120917 33 H 6.794824 3.464471 4.972736 4.250362 2.136359 34 H 4.125039 4.779874 5.735084 0.975352 3.190021 35 H 2.837851 2.280414 6.220944 3.353738 4.118998 36 H 2.449671 7.229984 10.607335 6.051927 6.827091 37 H 4.422245 8.722939 11.369959 6.590856 7.274457 38 H 6.770293 10.805730 12.693006 7.999779 8.783449 39 H 7.118044 9.749408 9.771621 5.811548 7.442798 40 H 4.918923 7.365185 7.976935 3.632656 5.589748 41 H 6.558010 4.511634 2.590805 2.242192 3.761011 42 H 8.860998 4.504017 2.591438 5.983625 6.128565 43 H 7.348243 2.553650 4.506439 5.760762 5.460250 44 H 4.157615 2.309337 6.128252 3.357542 2.073989 45 H 3.482596 3.832949 6.766295 2.730796 2.038835 46 H 4.209664 4.649943 5.476902 2.607621 5.160697 47 H 3.466777 4.391340 6.574080 3.932588 5.952672 48 H 4.608277 3.474731 4.879400 3.345544 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407458 6.399606 0.000000 9 N 9.147783 11.213761 7.629164 0.000000 10 C 1.320563 1.357126 5.695747 9.899227 0.000000 11 C 2.202454 1.319406 5.645940 11.307605 2.083457 12 C 2.425765 3.598468 3.370367 10.045700 3.464658 13 C 3.299297 4.400739 2.971882 10.016486 4.284942 14 C 4.597965 5.887668 2.477622 10.048622 5.715032 15 C 5.727990 6.915276 3.170477 10.356406 6.766445 16 C 4.681944 6.409822 1.303353 8.889253 5.953007 17 C 5.983620 8.011745 2.305145 7.757164 7.300063 18 C 5.197024 7.331404 1.377311 6.860092 6.498358 19 C 8.210843 10.337972 6.484091 1.162016 9.048404 20 C 5.583643 7.822404 2.460840 5.391210 6.796487 21 C 6.493417 8.751329 3.730157 4.830020 7.663066 22 C 7.220313 9.469295 4.874544 3.508035 8.277791 23 C 7.151564 9.348826 5.086615 2.591457 8.110735 24 C 6.331569 8.480442 4.247786 3.510869 7.290668 25 C 5.495843 7.678304 2.867036 4.833140 6.592631 26 C 4.047793 4.375078 4.429344 11.356323 4.673516 27 C 4.426992 4.466430 5.190010 11.531335 4.796114 28 C 5.519056 5.054725 6.539374 12.847359 5.656068 29 C 6.211259 5.533487 7.210301 13.932701 6.339035 30 C 5.947877 5.455639 6.688420 13.798169 6.246259 31 C 4.934771 4.898437 5.362025 12.575457 5.464410 32 H 2.099310 2.149225 6.308751 9.585648 1.081598 33 H 3.231160 2.146963 6.147784 12.257592 3.143787 34 H 3.198252 4.959866 1.940039 8.170490 4.321220 35 H 5.080255 6.138090 3.321387 10.944605 6.141168 36 H 6.850755 8.902055 3.348495 7.711342 8.151813 37 H 6.858190 9.078371 4.070708 5.633922 8.056094 38 H 8.050561 10.283037 5.833964 3.487421 9.077104 39 H 6.597352 8.623290 4.888295 3.493156 7.431814 40 H 5.087903 7.157624 2.517933 5.648652 6.159847 41 H 4.208770 4.508568 4.934878 10.726441 4.582081 42 H 7.160696 6.261816 8.283993 14.935707 7.167743 43 H 6.743648 6.137925 7.447229 14.707751 7.019579 44 H 3.253563 3.964674 4.090116 10.980790 4.115315 45 H 2.502580 4.182253 2.757485 9.223704 3.735550 46 H 5.619885 6.927991 2.987935 9.629820 6.637204 47 H 6.623555 7.908476 3.466881 10.530169 7.726162 48 H 6.082401 6.931893 4.177890 11.320034 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200625 4.781515 4.814408 3.912117 4.671196 18 C 6.653072 4.379658 4.269474 3.668592 4.344505 19 C 10.345591 8.967807 8.932334 8.917768 9.256019 20 C 7.362031 5.360784 5.283601 4.931353 5.474615 21 C 8.355181 6.404896 6.529008 6.143685 6.764606 22 C 9.231531 7.485468 7.596208 7.341407 7.878850 23 C 9.227479 7.676946 7.631445 7.540366 7.927108 24 C 8.336187 6.830778 6.599281 6.595196 6.865319 25 C 7.360838 5.630837 5.342901 5.233305 5.556202 26 C 3.298551 2.513518 1.523521 2.534446 2.996442 27 C 3.697024 3.578312 2.531584 3.620625 3.664306 28 C 4.367193 4.718798 3.806458 4.768362 4.659544 29 C 4.692723 5.077796 4.349494 5.121801 5.099160 30 C 4.379335 4.391188 3.847978 4.419978 4.640409 31 C 3.689190 3.108519 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212155 6.616900 7.616000 33 H 1.081251 2.861440 3.567830 4.866348 5.897133 34 H 4.331519 2.644312 1.922165 2.491939 3.088017 35 H 4.919495 2.741597 2.168124 1.093890 2.155003 36 H 8.121468 5.739899 5.873734 4.948483 5.670688 37 H 8.602621 6.557098 6.819658 6.309583 7.042949 38 H 10.072245 8.348249 8.559026 8.273617 8.858620 39 H 8.581192 7.288106 6.941297 7.071723 7.207633 40 H 6.804960 5.139620 4.623216 4.606749 4.782811 41 H 3.967119 3.815768 2.721549 3.861045 3.816140 42 H 5.525355 6.125503 5.433292 6.173159 6.064325 43 H 5.038023 5.072265 4.697019 5.094319 5.353675 44 H 2.734468 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042068 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861906 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609107 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501814 3.716849 1.401822 22 C 5.975459 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761261 2.484605 3.718625 1.401161 26 C 3.860882 6.241373 5.755243 10.300167 6.765642 27 C 4.871232 7.236134 6.556594 10.540038 7.376697 28 C 6.125651 8.527965 7.909056 11.876581 8.756631 29 C 6.573432 8.982760 8.551636 12.922257 9.550058 30 C 5.866975 8.208793 7.960306 12.737010 9.094013 31 C 4.524781 6.846637 6.606907 11.493846 7.764300 32 H 6.732514 7.888356 6.999160 8.828274 7.084301 33 H 5.726784 7.628265 7.211458 11.266661 8.067327 34 H 2.451106 4.200380 3.185383 7.108882 3.792866 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826412 2.740237 2.728118 4.582710 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407097 39 H 6.181802 5.880664 4.631872 2.674021 3.406832 40 H 3.774988 4.030335 2.683310 4.593832 2.150248 41 H 4.889462 7.136068 6.280209 9.778171 6.913800 42 H 7.638218 10.049853 9.628575 13.940964 10.620976 43 H 6.510788 8.766356 8.659653 13.628462 9.868001 44 H 3.388295 5.143690 5.011396 9.887129 6.131572 45 H 2.546024 3.913070 3.528330 8.131801 4.476681 46 H 2.764294 4.797992 4.187317 8.566606 5.081690 47 H 2.690426 4.481709 4.391625 9.421612 5.574945 48 H 3.434131 5.704597 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037577 9.080585 9.038036 7.930083 6.717744 27 C 8.707710 9.617738 9.376169 8.155227 7.068211 28 C 10.090579 11.001326 10.736291 9.493967 8.430777 29 C 10.847234 11.857682 11.719392 10.532016 9.387538 30 C 10.325606 11.435600 11.459814 10.366948 9.134076 31 C 8.970752 10.104147 10.188848 9.147727 7.883571 32 H 7.856311 8.302360 8.032874 7.270461 6.765309 33 H 9.090370 10.050029 10.099618 9.188440 8.134049 34 H 5.120931 6.012332 5.856930 4.738854 3.549854 35 H 6.800439 8.070153 8.399507 7.541867 6.166788 36 H 2.929417 4.249300 5.271599 5.283631 4.287640 37 H 1.085257 2.133313 3.389058 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262523 9.057892 8.684981 7.412193 6.426477 42 H 11.924934 12.924528 12.757694 11.549929 10.427135 43 H 11.052782 12.215022 12.322643 11.275987 10.010517 44 H 7.097314 8.255487 8.567668 7.788518 6.551818 45 H 5.418654 6.521364 6.821671 6.100890 4.908273 46 H 6.437717 7.422973 7.300827 6.143214 4.914329 47 H 6.771958 7.925532 8.078726 7.113213 5.803289 48 H 7.827889 8.929390 8.929054 7.816103 6.534944 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395808 2.380416 2.724131 2.395103 1.384801 32 H 5.649024 5.638957 6.474503 7.246081 7.254664 33 H 3.121899 3.604841 4.014661 4.035532 3.598858 34 H 3.194434 3.608134 4.993257 5.875260 5.633195 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295110 8.312033 9.598532 10.022267 9.203336 37 H 8.338187 9.149142 10.518425 11.160958 10.514990 38 H 10.059354 10.641781 12.027371 12.854174 12.386053 39 H 8.155193 8.195995 9.481340 10.612290 10.588831 40 H 5.897032 6.131522 7.471978 8.478082 8.316549 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034611 45 H 3.459109 4.487517 5.711462 6.131350 5.425713 46 H 3.320590 3.653298 4.737917 5.443994 5.226290 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239075 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109047 4.159219 0.000000 34 H 4.433170 4.951918 4.910504 0.000000 35 H 2.824018 7.117040 4.795809 3.492953 0.000000 36 H 7.843563 8.688669 8.556250 5.241773 5.201964 37 H 9.137449 8.315003 9.275355 5.649673 6.813012 38 H 11.038918 9.057698 10.895966 7.036226 8.940044 39 H 9.446179 7.324329 9.455460 5.024280 8.080829 40 H 7.124847 6.403647 7.536407 2.762128 5.623176 41 H 3.368415 5.283105 4.149051 3.165934 4.518271 42 H 3.389596 8.032545 4.802519 6.928985 6.056086 43 H 2.135099 8.047853 4.126002 6.554353 4.566534 44 H 2.794039 5.150832 2.702166 3.633598 2.572183 45 H 4.099029 4.582082 3.798089 2.546473 3.019073 46 H 4.247936 7.379905 6.214297 2.662281 3.061599 47 H 4.429265 8.570763 6.827308 3.900318 2.516912 48 H 3.068390 7.874453 5.718108 3.756724 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309181 0.000000 38 H 4.710881 2.459149 0.000000 39 H 6.298183 4.957105 4.301408 0.000000 40 H 4.758629 4.297478 4.956861 2.475172 0.000000 41 H 8.213064 8.815000 10.103602 7.350943 5.444973 42 H 11.085361 12.244268 13.926206 11.589078 9.497648 43 H 9.711219 11.158536 13.134029 11.550475 9.235072 44 H 6.035320 7.109032 9.065044 8.302794 6.105018 45 H 4.819055 5.519107 7.341666 6.673150 4.592489 46 H 5.809598 6.874472 8.449171 6.369727 4.033437 47 H 5.372406 6.959712 8.856062 7.531662 5.145045 48 H 6.701144 8.108015 9.919670 8.081796 5.695753 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492374 6.400437 6.061856 4.762901 4.395574 47 H 4.894386 6.878346 5.989842 4.918711 4.817703 48 H 3.550516 5.137171 4.551644 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211184547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000043 0.000009 -0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3110 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000154 -0.000001074 -0.000000780 2 9 -0.000000137 -0.000000181 -0.000000157 3 9 0.000000861 0.000001399 0.000000631 4 8 0.000000341 0.000000526 -0.000000091 5 7 -0.000000996 0.000000558 0.000001234 6 7 -0.000000444 -0.000000019 0.000000068 7 7 -0.000000783 0.000000939 0.000001397 8 7 -0.000000044 -0.000000396 -0.000000422 9 7 -0.000000353 -0.000000145 0.000000007 10 6 -0.000001003 0.000000901 0.000001395 11 6 -0.000000572 -0.000000084 0.000000240 12 6 -0.000000381 0.000000136 0.000000281 13 6 0.000000137 0.000000025 0.000000140 14 6 0.000000281 -0.000000358 -0.000000387 15 6 0.000000767 -0.000000150 -0.000000523 16 6 0.000000171 -0.000000521 -0.000000337 17 6 -0.000000216 -0.000001029 -0.000000772 18 6 0.000000043 -0.000000635 -0.000000523 19 6 -0.000000151 -0.000000036 0.000000001 20 6 -0.000000089 -0.000000564 -0.000000457 21 6 -0.000000373 -0.000000841 -0.000000428 22 6 -0.000000394 -0.000000771 -0.000000346 23 6 -0.000000207 -0.000000392 -0.000000137 24 6 0.000000051 -0.000000020 0.000000037 25 6 0.000000026 -0.000000095 -0.000000189 26 6 0.000000341 0.000000256 0.000000221 27 6 0.000000595 0.000000736 0.000000291 28 6 0.000000722 0.000001053 0.000000222 29 6 0.000000656 0.000000746 0.000000373 30 6 0.000000404 0.000000405 0.000000104 31 6 0.000000189 0.000000318 -0.000000112 32 1 -0.000001020 0.000000875 0.000001289 33 1 -0.000000711 0.000000479 0.000000644 34 1 0.000000090 0.000000129 0.000000146 35 1 0.000000157 -0.000000417 -0.000000483 36 1 -0.000000435 -0.000001343 -0.000000840 37 1 -0.000000649 -0.000001154 -0.000000542 38 1 -0.000000660 -0.000000948 -0.000000385 39 1 0.000000252 0.000000301 0.000000081 40 1 0.000000343 0.000000066 -0.000000091 41 1 0.000000621 0.000000867 0.000000428 42 1 0.000000765 0.000001001 0.000000414 43 1 0.000000317 0.000000258 0.000000048 44 1 -0.000000609 -0.000000234 0.000000142 45 1 -0.000000552 -0.000000283 0.000000072 46 1 0.000000927 0.000000093 -0.000000487 47 1 0.000000937 -0.000000404 -0.000000867 48 1 0.000000938 0.000000023 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 RMS 0.000000576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000077 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= 4.55D-12 DEPred=-3.64D-11 R=-1.25D-01 Trust test=-1.25D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.31736438D-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= 2.41177673D-03 Quartic linear search produced a step of -0.55846. Iteration 1 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 -0.00000 0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 0.00000 1.84315 R7 2.54772 -0.00000 -0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 0.00000 2.06292 R20 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 -0.00000 0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05084 0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 -0.00000 0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 0.00000 -0.00000 1.56401 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.598960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972969 6.685676 2 9 0 -2.018491 10.802728 2.800186 3 9 0 2.366575 9.395214 -0.054845 4 8 0 1.083375 8.432579 4.455566 5 7 0 1.115333 11.190448 5.099052 6 7 0 2.097015 10.918152 5.982104 7 7 0 2.730059 12.575635 4.579131 8 7 0 -0.484683 7.382123 6.489047 9 7 0 3.758515 4.215868 11.982157 10 6 0 3.039213 11.773533 5.629297 11 6 0 1.511156 12.175281 4.271197 12 6 0 -0.112706 10.433348 5.106643 13 6 0 -0.057034 9.194295 4.172751 14 6 0 -1.349040 8.335056 4.371639 15 6 0 -1.352178 7.108868 3.451826 16 6 0 -1.469126 7.889812 5.802131 17 6 0 -2.181895 7.279906 8.045556 18 6 0 -0.861541 7.036550 7.767931 19 6 0 2.977804 4.698292 11.269389 20 6 0 0.125556 6.445500 8.681324 21 6 0 -0.111904 6.374172 10.061046 22 6 0 0.817378 5.800567 10.912228 23 6 0 2.015284 5.290115 10.393829 24 6 0 2.267867 5.364732 9.018328 25 6 0 1.329330 5.937655 8.175091 26 6 0 0.056485 9.651384 2.723854 27 6 0 1.173930 9.306745 1.963452 28 6 0 1.281481 9.742300 0.651786 29 6 0 0.308410 10.522351 0.047122 30 6 0 -0.810994 10.873870 0.793770 31 6 0 -0.916156 10.437337 2.103752 32 1 0 3.982966 11.823857 6.155273 33 1 0 0.886151 12.564618 3.479434 34 1 0 0.931536 8.013624 5.323169 35 1 0 -2.212461 8.963231 4.133948 36 1 0 -2.731947 7.071863 8.951965 37 1 0 -1.024026 6.787084 10.479757 38 1 0 0.627633 5.751990 11.979093 39 1 0 3.196210 4.971181 8.618311 40 1 0 1.519954 5.990366 7.109041 41 1 0 1.954612 8.701579 2.407152 42 1 0 0.428277 10.844590 -0.981050 43 1 0 -1.604695 11.481726 0.373488 44 1 0 -0.937380 11.088958 4.820663 45 1 0 -0.265813 10.108332 6.137467 46 1 0 -0.463411 6.500622 3.634178 47 1 0 -2.239521 6.496785 3.633181 48 1 0 -1.354688 7.415216 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898402 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430686 3.905888 5.599208 2.832126 0.000000 6 N 5.895801 5.203394 6.231915 3.088018 1.348193 7 N 7.617022 5.371831 5.632134 4.460016 2.190068 8 N 2.554162 5.259353 7.416518 2.774403 4.358381 9 N 9.345096 12.691300 13.177729 9.032530 10.149301 10 C 7.181370 5.875942 6.198251 4.045357 2.079053 11 C 6.595168 4.062780 5.212980 3.771579 1.346074 12 C 4.082156 3.014664 5.819408 2.420244 1.442685 13 C 4.030378 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714197 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218833 7.161216 2.936510 4.250641 17 C 1.714008 6.320670 9.527833 4.987852 5.903045 18 C 2.541483 6.340435 8.785207 4.086974 5.318441 19 C 8.186118 11.573871 12.274892 7.997622 9.148222 20 C 3.980877 7.626936 9.489133 4.766857 6.027177 21 C 4.697982 8.715919 10.844390 6.089920 7.023105 22 C 6.071661 9.943288 11.644663 6.977587 7.933008 23 C 6.761599 10.213895 11.231654 6.782809 7.978628 24 C 6.292322 9.306447 9.928596 5.624367 7.115338 25 C 4.977392 7.985389 8.986792 4.485533 6.090948 26 C 5.255759 2.374225 3.622611 2.353468 3.021828 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585748 4.077983 1.340607 4.027823 4.680055 29 C 7.827123 3.615584 2.348804 4.939848 5.159407 30 C 6.910545 2.342822 3.606040 4.791376 4.727199 31 C 5.590321 1.354131 4.064713 3.680789 3.696748 32 H 7.958648 6.951028 6.861238 4.774662 3.120917 33 H 6.794833 3.464474 4.972716 4.250350 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190019 35 H 2.837852 2.280415 6.220946 3.353738 4.118997 36 H 2.449670 7.229990 10.607333 6.051928 6.827097 37 H 4.422244 8.722967 11.369976 6.590877 7.274508 38 H 6.770292 10.805750 12.693016 7.999794 8.783487 39 H 7.118046 9.749390 9.771592 5.811523 7.442750 40 H 4.918927 7.365164 7.976906 3.632621 5.589690 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861001 4.504017 2.591438 5.983623 6.128565 43 H 7.348248 2.553650 4.506439 5.760762 5.460252 44 H 4.157624 2.309340 6.128251 3.357542 2.073989 45 H 3.482602 3.832950 6.766294 2.730796 2.038834 46 H 4.209663 4.649939 5.476895 2.607621 5.160694 47 H 3.466770 4.391341 6.574082 3.932589 5.952672 48 H 4.608272 3.474726 4.879405 3.345550 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407455 6.399603 0.000000 9 N 9.147778 11.213751 7.629165 0.000000 10 C 1.320563 1.357126 5.695744 9.899219 0.000000 11 C 2.202454 1.319406 5.645937 11.307598 2.083457 12 C 2.425764 3.598468 3.370368 10.045701 3.464658 13 C 3.299298 4.400737 2.971882 10.016485 4.284943 14 C 4.597965 5.887666 2.477622 10.048622 5.715032 15 C 5.727991 6.915274 3.170478 10.356407 6.766446 16 C 4.681943 6.409822 1.303353 8.889253 5.953006 17 C 5.983622 8.011750 2.305145 7.757166 7.300066 18 C 5.197025 7.331405 1.377311 6.860092 6.498357 19 C 8.210837 10.337963 6.484091 1.162016 9.048395 20 C 5.583642 7.822402 2.460840 5.391210 6.796485 21 C 6.493446 8.751358 3.730161 4.830020 7.663095 22 C 7.220337 9.469319 4.874547 3.508034 8.277816 23 C 7.151560 9.348819 5.086615 2.591456 8.110728 24 C 6.331535 8.480402 4.247783 3.510869 7.290627 25 C 5.495806 7.678264 2.867032 4.833140 6.592590 26 C 4.047796 4.375076 4.429344 11.356321 4.673519 27 C 4.426995 4.466425 5.190008 11.531330 4.796117 28 C 5.519059 5.054721 6.539373 12.847352 5.656071 29 C 6.211262 5.533486 7.210301 13.932696 6.339039 30 C 5.947881 5.455641 6.688420 13.798167 6.246263 31 C 4.934774 4.898439 5.362025 12.575457 5.464415 32 H 2.099310 2.149225 6.308748 9.585638 1.081598 33 H 3.231160 2.146963 6.147781 12.257585 3.143788 34 H 3.198253 4.959861 1.940037 8.170488 4.321219 35 H 5.080253 6.138090 3.321387 10.944605 6.141167 36 H 6.850758 8.902061 3.348495 7.711346 8.151816 37 H 6.858244 9.078428 4.070715 5.633921 8.056150 38 H 8.050602 10.283081 5.833968 3.487421 9.077148 39 H 6.597294 8.623224 4.888290 3.493157 7.431746 40 H 5.087835 7.157553 2.517926 5.648651 6.159774 41 H 4.208771 4.508561 4.934875 10.726434 4.582082 42 H 7.160699 6.261816 8.283992 14.935701 7.167748 43 H 6.743652 6.137928 7.447230 14.707750 7.019584 44 H 3.253562 3.964675 4.090118 10.980792 4.115315 45 H 2.502578 4.182253 2.757486 9.223706 3.735549 46 H 5.619885 6.927985 2.987938 9.629824 6.637203 47 H 6.623554 7.908474 3.466879 10.530167 7.726162 48 H 6.082406 6.931894 4.177892 11.320038 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965325 2.520032 1.502987 2.479412 17 C 7.200632 4.781522 4.814410 3.912116 4.671192 18 C 6.653074 4.379663 4.269475 3.668593 4.344504 19 C 10.345585 8.967807 8.932333 8.917769 9.256021 20 C 7.362031 5.360788 5.283602 4.931353 5.474615 21 C 8.355210 6.404921 6.529021 6.143689 6.764602 22 C 9.231554 7.485488 7.596219 7.341410 7.878846 23 C 9.227474 7.676948 7.631444 7.540366 7.927110 24 C 8.336153 6.830760 6.599268 6.595193 6.865325 25 C 7.360803 5.630816 5.342886 5.233301 5.556208 26 C 3.298545 2.513518 1.523521 2.534446 2.996441 27 C 3.697014 3.578311 2.531584 3.620625 3.664306 28 C 4.367183 4.718798 3.806458 4.768363 4.659544 29 C 4.692717 5.077796 4.349494 5.121801 5.099159 30 C 4.379332 4.391188 3.847979 4.419979 4.640408 31 C 3.689188 3.108520 2.562030 3.122545 3.617475 32 H 3.127792 4.450581 5.212157 6.616900 7.616003 33 H 1.081251 2.861440 3.567823 4.866344 5.897125 34 H 4.331512 2.644312 1.922164 2.491938 3.088018 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121477 5.739905 5.873736 4.948482 5.670685 37 H 8.602676 6.557141 6.819682 6.309592 7.042943 38 H 10.072285 8.348280 8.559043 8.273622 8.858614 39 H 8.581135 7.288073 6.941275 7.071717 7.207642 40 H 6.804896 5.139578 4.623186 4.606741 4.782824 41 H 3.967105 3.815766 2.721548 3.861044 3.816140 42 H 5.525348 6.125503 5.433292 6.173159 6.064324 43 H 5.038024 5.072266 4.697019 5.094321 5.353673 44 H 2.734472 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042058 4.213962 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719912 3.027774 2.501814 3.716849 1.401822 22 C 5.975461 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941109 3.761870 2.452637 2.423041 25 C 4.156105 3.761265 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300165 6.765642 27 C 4.871232 7.236133 6.556593 10.540032 7.376695 28 C 6.125651 8.527965 7.909055 11.876575 8.756628 29 C 6.573433 8.982762 8.551637 12.922253 9.550058 30 C 5.866977 8.208797 7.960308 12.737008 9.094014 31 C 4.524783 6.846641 6.606910 11.493845 7.764302 32 H 6.732512 7.888357 6.999159 8.828263 7.084297 33 H 5.726784 7.628274 7.211461 11.266655 8.067327 34 H 2.451104 4.200379 3.185382 7.108880 3.792865 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603449 2.937839 37 H 4.826418 2.740231 2.728119 4.582709 2.161615 38 H 6.864513 5.069584 4.647754 2.671565 3.407098 39 H 6.181799 5.880669 4.631872 2.674021 3.406832 40 H 3.774984 4.030342 2.683311 4.593831 2.150249 41 H 4.889461 7.136066 6.280206 9.778164 6.913796 42 H 7.638219 10.049855 9.628576 13.940959 10.620975 43 H 6.510790 8.766360 8.659657 13.628461 9.868003 44 H 3.388298 5.143698 5.011402 9.887131 6.131577 45 H 2.546025 3.913077 3.528336 8.131803 4.476686 46 H 2.764296 4.797992 4.187319 8.566610 5.081693 47 H 2.690423 4.481702 4.391621 9.421610 5.574941 48 H 3.434131 5.704594 5.400960 10.235584 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037589 9.080595 9.038035 7.930069 6.717730 27 C 8.707719 9.617744 9.376164 8.155210 7.068195 28 C 10.090588 11.001333 10.736286 9.493951 8.430761 29 C 10.847245 11.857690 11.719388 10.532001 9.387523 30 C 10.325619 11.435611 11.459813 10.366936 9.134063 31 C 8.970766 10.104159 10.188848 9.147715 7.883559 32 H 7.856340 8.302384 8.032865 7.270416 6.765266 33 H 9.090398 10.050052 10.099614 9.188409 8.134018 34 H 5.120942 6.012340 5.856928 4.738841 3.549837 35 H 6.800444 8.070157 8.399507 7.541863 6.166784 36 H 2.929412 4.249297 5.271603 5.283638 4.287648 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262529 9.057896 8.684974 7.412175 6.426459 42 H 11.924945 12.924536 12.757691 11.549914 10.427120 43 H 11.052796 12.215033 12.322643 11.275975 10.010506 44 H 7.097339 8.255508 8.567671 7.788502 6.551800 45 H 5.418681 6.521387 6.821674 6.100872 4.908252 46 H 6.437715 7.422971 7.300832 6.143224 4.914340 47 H 6.771944 7.925520 8.078724 7.113220 5.803298 48 H 7.827887 8.929389 8.929057 7.816110 6.534950 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638962 6.474509 7.246088 7.254670 33 H 3.121887 3.604823 4.014642 4.035518 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295111 8.312033 9.598532 10.022269 9.203340 37 H 8.338210 9.149161 10.518445 11.160980 10.515015 38 H 10.059370 10.641794 12.027384 12.854189 12.386071 39 H 8.155169 8.195968 9.481313 10.612265 10.588809 40 H 5.897004 6.131492 7.471949 8.478056 8.316524 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910841 4.965856 4.034613 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320585 3.653292 4.737910 5.443986 5.226283 47 H 4.006247 4.726047 5.640881 5.962965 5.409420 48 H 2.663621 3.188242 3.928235 4.239076 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951918 4.910495 0.000000 35 H 2.824020 7.117039 4.795808 3.492952 0.000000 36 H 7.843566 8.688670 8.556261 5.241773 5.201964 37 H 9.137474 8.315060 9.275408 5.649692 6.813023 38 H 11.038936 9.057743 10.896005 7.036239 8.940050 39 H 9.446158 7.324255 9.455407 5.024258 8.080822 40 H 7.124823 6.403571 7.536348 2.762091 5.623168 41 H 3.368415 5.283110 4.149032 3.165931 4.518271 42 H 3.389596 8.032552 4.802506 6.928984 6.056089 43 H 2.135099 8.047860 4.125999 6.554353 4.566537 44 H 2.794040 5.150831 2.702172 3.633598 2.572182 45 H 4.099030 4.582080 3.798092 2.546474 3.019070 46 H 4.247930 7.379907 6.214283 2.662282 3.061599 47 H 4.429266 8.570763 6.827303 3.900316 2.516914 48 H 3.068387 7.874460 5.718100 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309164 0.000000 38 H 4.710875 2.459148 0.000000 39 H 6.298193 4.957104 4.301407 0.000000 40 H 4.758641 4.297479 4.956860 2.475171 0.000000 41 H 8.213062 8.815017 10.103613 7.350914 5.444939 42 H 11.085363 12.244290 13.926221 11.589052 9.497622 43 H 9.711223 11.158562 13.134048 11.550454 9.235049 44 H 6.035328 7.109077 9.065076 8.302764 6.104982 45 H 4.819063 5.519154 7.341700 6.673119 4.592447 46 H 5.809598 6.874467 8.449167 6.369741 4.033456 47 H 5.372398 6.959691 8.856045 7.531677 5.145067 48 H 6.701140 8.108012 9.919667 8.081806 5.695764 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514082 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492369 6.400429 6.061850 4.762900 4.395575 47 H 4.894386 6.878349 5.989845 4.918713 4.817702 48 H 3.550522 5.137172 4.551640 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212976370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= 0.000011 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000023 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3075 1697. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 725 42. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000105 -0.000001049 -0.000000796 2 9 -0.000000040 -0.000000206 -0.000000148 3 9 0.000000941 0.000001377 0.000000570 4 8 0.000000242 0.000000354 0.000000129 5 7 -0.000000588 0.000000200 0.000000568 6 7 -0.000000755 0.000000398 0.000000733 7 7 -0.000000819 0.000000730 0.000001164 8 7 0.000000095 -0.000000343 -0.000000349 9 7 -0.000000239 -0.000000107 0.000000087 10 6 -0.000000888 0.000000717 0.000001048 11 6 -0.000000774 0.000000539 0.000000834 12 6 -0.000000431 -0.000000055 0.000000203 13 6 0.000000095 0.000000083 0.000000025 14 6 0.000000274 -0.000000271 -0.000000379 15 6 0.000000801 -0.000000136 -0.000000580 16 6 0.000000080 -0.000000524 -0.000000480 17 6 -0.000000234 -0.000001070 -0.000000749 18 6 -0.000000107 -0.000000670 -0.000000471 19 6 -0.000000396 -0.000000093 -0.000000172 20 6 -0.000000118 -0.000000559 -0.000000376 21 6 -0.000000386 -0.000000805 -0.000000379 22 6 -0.000000323 -0.000000762 -0.000000343 23 6 -0.000000155 -0.000000339 -0.000000105 24 6 0.000000059 -0.000000051 0.000000058 25 6 0.000000125 -0.000000205 -0.000000171 26 6 0.000000282 0.000000349 0.000000124 27 6 0.000000551 0.000000754 0.000000285 28 6 0.000000694 0.000000994 0.000000383 29 6 0.000000630 0.000000816 0.000000307 30 6 0.000000384 0.000000413 0.000000104 31 6 0.000000207 0.000000189 0.000000017 32 1 -0.000001026 0.000000850 0.000001281 33 1 -0.000000653 0.000000459 0.000000728 34 1 0.000000159 0.000000177 0.000000065 35 1 0.000000164 -0.000000476 -0.000000478 36 1 -0.000000367 -0.000001351 -0.000000872 37 1 -0.000000620 -0.000001114 -0.000000554 38 1 -0.000000665 -0.000000908 -0.000000394 39 1 0.000000226 0.000000281 0.000000064 40 1 0.000000312 0.000000059 -0.000000140 41 1 0.000000607 0.000000891 0.000000373 42 1 0.000000759 0.000001008 0.000000382 43 1 0.000000307 0.000000266 0.000000041 44 1 -0.000000538 -0.000000244 0.000000116 45 1 -0.000000561 -0.000000259 0.000000111 46 1 0.000000925 0.000000062 -0.000000473 47 1 0.000000921 -0.000000396 -0.000000864 48 1 0.000000948 0.000000025 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001377 RMS 0.000000558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000023 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= 5.00D-12 DEPred=-2.60D-11 R=-1.92D-01 Trust test=-1.92D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-6.50080537D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 -0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 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0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 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-1.07110 D48 -0.01880 0.00000 0.00000 0.00000 0.00000 -0.01880 D49 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D50 2.06341 0.00000 0.00000 0.00000 0.00000 2.06342 D51 -1.05967 0.00000 0.00000 0.00000 0.00000 -1.05967 D52 -2.11628 -0.00000 0.00000 0.00000 0.00000 -2.11628 D53 1.04382 -0.00000 0.00000 0.00000 0.00000 1.04382 D54 1.00294 0.00000 0.00000 0.00000 0.00000 1.00294 D55 3.09919 -0.00000 0.00000 0.00000 0.00000 3.09920 D56 -1.09085 0.00000 0.00000 0.00000 0.00000 -1.09085 D57 -1.13508 0.00000 0.00000 0.00000 0.00000 -1.13508 D58 0.96117 0.00000 0.00000 0.00000 0.00000 0.96117 D59 3.05431 0.00000 0.00000 0.00000 0.00000 3.05432 D60 3.08216 0.00000 0.00000 0.00000 0.00000 3.08216 D61 -1.10478 0.00000 0.00000 0.00000 0.00000 -1.10478 D62 0.98836 0.00000 0.00000 0.00000 0.00000 0.98837 D63 2.35942 -0.00000 0.00000 -0.00000 -0.00000 2.35942 D64 -0.80838 -0.00000 0.00000 -0.00000 -0.00000 -0.80838 D65 -1.77615 -0.00000 0.00000 -0.00000 -0.00000 -1.77615 D66 1.33923 -0.00000 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0.00000 0.00000 0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 -0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 -0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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=-2.918756D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972966 6.685673 2 9 0 -2.018490 10.802727 2.800188 3 9 0 2.366577 9.395218 -0.054845 4 8 0 1.083377 8.432580 4.455566 5 7 0 1.115331 11.190450 5.099053 6 7 0 2.097015 10.918153 5.982101 7 7 0 2.730050 12.575645 4.579135 8 7 0 -0.484682 7.382120 6.489046 9 7 0 3.758512 4.215866 11.982159 10 6 0 3.039210 11.773538 5.629295 11 6 0 1.511147 12.175289 4.271203 12 6 0 -0.112707 10.433346 5.106644 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349038 8.335053 4.371637 15 6 0 -1.352172 7.108866 3.451824 16 6 0 -1.469124 7.889809 5.802129 17 6 0 -2.181894 7.279904 8.045554 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977801 4.698289 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111895 6.374191 10.061047 22 6 0 0.817386 5.800586 10.912230 23 6 0 2.015282 5.290113 10.393830 24 6 0 2.267857 5.364710 9.018327 25 6 0 1.329321 5.937633 8.175088 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173931 9.306747 1.963452 28 6 0 1.281482 9.742303 0.651786 29 6 0 0.308411 10.522353 0.047123 30 6 0 -0.810994 10.873872 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982964 11.823862 6.155269 33 1 0 0.886138 12.564627 3.479443 34 1 0 0.931539 8.013623 5.323169 35 1 0 -2.212459 8.963227 4.133945 36 1 0 -2.731946 7.071859 8.951963 37 1 0 -1.024010 6.787120 10.479759 38 1 0 0.627648 5.752025 11.979097 39 1 0 3.196193 4.971143 8.618308 40 1 0 1.519938 5.990329 7.109036 41 1 0 1.954614 8.701581 2.407152 42 1 0 0.428277 10.844593 -0.981049 43 1 0 -1.604695 11.481727 0.373490 44 1 0 -0.937382 11.088954 4.820665 45 1 0 -0.265812 10.108329 6.137468 46 1 0 -0.463406 6.500619 3.634178 47 1 0 -2.239516 6.496782 3.633176 48 1 0 -1.354679 7.415214 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430685 3.905885 5.599209 2.832127 0.000000 6 N 5.895802 5.203391 6.231911 3.088017 1.348193 7 N 7.617020 5.371826 5.632140 4.460021 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358382 9 N 9.345095 12.691299 13.177733 9.032531 10.149304 10 C 7.181370 5.875938 6.198249 4.045359 2.079052 11 C 6.595165 4.062776 5.212988 3.771585 1.346074 12 C 4.082154 3.014663 5.819409 2.420244 1.442685 13 C 4.030378 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875669 2.435815 3.841293 15 C 3.714198 3.809622 5.599395 2.948155 5.045915 16 C 1.736538 4.218832 7.161215 2.936510 4.250641 17 C 1.714008 6.320668 9.527833 4.987852 5.903044 18 C 2.541483 6.340433 8.785207 4.086974 5.318441 19 C 8.186117 11.573870 12.274895 7.997623 9.148224 20 C 3.980877 7.626934 9.489134 4.766858 6.027178 21 C 4.697982 8.715911 10.844386 6.089914 7.023091 22 C 6.071661 9.943281 11.644660 6.977582 7.932996 23 C 6.761598 10.213894 11.231657 6.782811 7.978631 24 C 6.292321 9.306452 9.928605 5.624376 7.115354 25 C 4.977391 7.985394 8.986801 4.485542 6.090965 26 C 5.255758 2.374225 3.622611 2.353468 3.021827 27 C 6.417351 3.623484 2.346008 2.642537 3.658383 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939848 5.159406 30 C 6.910543 2.342822 3.606040 4.791377 4.727198 31 C 5.590319 1.354131 4.064713 3.680789 3.696746 32 H 7.958650 6.951024 6.861234 4.774662 3.120917 33 H 6.794828 3.464469 4.972730 4.250358 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190021 35 H 2.837852 2.280415 6.220945 3.353738 4.118997 36 H 2.449670 7.229988 10.607333 6.051928 6.827096 37 H 4.422244 8.722952 11.369967 6.590866 7.274482 38 H 6.770293 10.805740 12.693010 7.999786 8.783468 39 H 7.118045 9.749400 9.771606 5.811536 7.442776 40 H 4.918925 7.365176 7.976920 3.632640 5.589722 41 H 6.558009 4.511634 2.590806 2.242191 3.761010 42 H 8.860999 4.504017 2.591438 5.983624 6.128564 43 H 7.348246 2.553650 4.506439 5.760762 5.460250 44 H 4.157619 2.309339 6.128253 3.357542 2.073989 45 H 3.482601 3.832950 6.766295 2.730795 2.038834 46 H 4.209663 4.649941 5.476897 2.607621 5.160695 47 H 3.466773 4.391342 6.574080 3.932589 5.952672 48 H 4.608274 3.474729 4.879401 3.345547 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407457 6.399606 0.000000 9 N 9.147782 11.213759 7.629164 0.000000 10 C 1.320563 1.357126 5.695747 9.899226 0.000000 11 C 2.202454 1.319406 5.645939 11.307604 2.083457 12 C 2.425764 3.598468 3.370367 10.045700 3.464658 13 C 3.299296 4.400739 2.971882 10.016485 4.284943 14 C 4.597965 5.887667 2.477622 10.048622 5.715033 15 C 5.727989 6.915276 3.170477 10.356406 6.766445 16 C 4.681945 6.409823 1.303353 8.889253 5.953007 17 C 5.983624 8.011749 2.305145 7.757165 7.300067 18 C 5.197027 7.331406 1.377311 6.860092 6.498360 19 C 8.210842 10.337970 6.484091 1.162016 9.048403 20 C 5.583644 7.822405 2.460840 5.391210 6.796489 21 C 6.493433 8.751345 3.730159 4.830020 7.663083 22 C 7.220327 9.469308 4.874545 3.508034 8.277806 23 C 7.151564 9.348826 5.086615 2.591456 8.110735 24 C 6.331555 8.480426 4.247785 3.510868 7.290652 25 C 5.495828 7.678288 2.867035 4.833140 6.592614 26 C 4.047793 4.375077 4.429344 11.356322 4.673516 27 C 4.426991 4.466429 5.190008 11.531332 4.796115 28 C 5.519055 5.054725 6.539373 12.847355 5.656069 29 C 6.211258 5.533487 7.210300 13.932698 6.339036 30 C 5.947877 5.455639 6.688420 13.798168 6.246259 31 C 4.934770 4.898437 5.362025 12.575457 5.464411 32 H 2.099310 2.149225 6.308751 9.585647 1.081598 33 H 3.231160 2.146963 6.147783 12.257590 3.143788 34 H 3.198252 4.959865 1.940038 8.170489 4.321221 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850760 8.902060 3.348495 7.711344 8.151818 37 H 6.858218 9.078400 4.070711 5.633921 8.056123 38 H 8.050583 10.283060 5.833965 3.487421 9.077128 39 H 6.597326 8.623263 4.888293 3.493156 7.431785 40 H 5.087872 7.157594 2.517930 5.648651 6.159815 41 H 4.208768 4.508567 4.934876 10.726437 4.582082 42 H 7.160695 6.261816 8.283992 14.935704 7.167744 43 H 6.743648 6.137924 7.447229 14.707750 7.019579 44 H 3.253563 3.964674 4.090116 10.980790 4.115315 45 H 2.502580 4.182253 2.757485 9.223704 3.735549 46 H 5.619884 6.927989 2.987936 9.629822 6.637204 47 H 6.623554 7.908476 3.466880 10.530168 7.726163 48 H 6.082403 6.931894 4.177891 11.320036 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200630 4.781519 4.814409 3.912116 4.671193 18 C 6.653074 4.379660 4.269474 3.668593 4.344504 19 C 10.345590 8.967807 8.932333 8.917768 9.256019 20 C 7.362032 5.360786 5.283601 4.931353 5.474615 21 C 8.355195 6.404908 6.529014 6.143687 6.764604 22 C 9.231543 7.485477 7.596213 7.341408 7.878848 23 C 9.227479 7.676947 7.631444 7.540366 7.927109 24 C 8.336173 6.830770 6.599275 6.595194 6.865322 25 C 7.360824 5.630828 5.342894 5.233304 5.556205 26 C 3.298547 2.513518 1.523521 2.534446 2.996441 27 C 3.697020 3.578312 2.531584 3.620624 3.664305 28 C 4.367189 4.718798 3.806458 4.768362 4.659543 29 C 4.692720 5.077796 4.349494 5.121801 5.099159 30 C 4.379332 4.391188 3.847979 4.419979 4.640408 31 C 3.689188 3.108520 2.562030 3.122545 3.617476 32 H 3.127792 4.450581 5.212156 6.616901 7.616002 33 H 1.081251 2.861440 3.567827 4.866346 5.897129 34 H 4.331517 2.644312 1.922165 2.491939 3.088017 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121474 5.739903 5.873735 4.948482 5.670686 37 H 8.602648 6.557118 6.819669 6.309587 7.042946 38 H 10.072265 8.348264 8.559033 8.273619 8.858617 39 H 8.581167 7.288090 6.941287 7.071720 7.207637 40 H 6.804932 5.139601 4.623202 4.606746 4.782817 41 H 3.967114 3.815767 2.721548 3.861044 3.816139 42 H 5.525351 6.125503 5.433292 6.173159 6.064324 43 H 5.038022 5.072266 4.697019 5.094320 5.353674 44 H 2.734470 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042064 4.213963 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761870 2.452637 2.423041 25 C 4.156107 3.761263 2.484606 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236133 6.556593 10.540035 7.376695 28 C 6.125651 8.527965 7.909055 11.876578 8.756629 29 C 6.573433 8.982761 8.551636 12.922255 9.550058 30 C 5.866976 8.208795 7.960307 12.737008 9.094014 31 C 4.524783 6.846640 6.606909 11.493845 7.764301 32 H 6.732514 7.888359 6.999162 8.828272 7.084303 33 H 5.726784 7.628270 7.211460 11.266659 8.067328 34 H 2.451105 4.200380 3.185383 7.108881 3.792865 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937838 37 H 4.826414 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674020 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889461 7.136066 6.280207 9.778167 6.913797 42 H 7.638219 10.049854 9.628575 13.940961 10.620975 43 H 6.510789 8.766359 8.659655 13.628461 9.868002 44 H 3.388296 5.143693 5.011398 9.887129 6.131574 45 H 2.546025 3.913074 3.528333 8.131801 4.476683 46 H 2.764295 4.797991 4.187318 8.566608 5.081692 47 H 2.690424 4.481705 4.391623 9.421611 5.574943 48 H 3.434131 5.704595 5.400960 10.235582 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038036 7.930076 6.717737 27 C 8.707714 9.617740 9.376166 8.155219 7.068203 28 C 10.090583 11.001329 10.736288 9.493959 8.430769 29 C 10.847239 11.857686 11.719390 10.532009 9.387531 30 C 10.325612 11.435605 11.459813 10.366942 9.134070 31 C 8.970759 10.104153 10.188848 9.147722 7.883566 32 H 7.856328 8.302375 8.032873 7.270443 6.765292 33 H 9.090384 10.050040 10.099617 9.188427 8.134036 34 H 5.120936 6.012335 5.856929 4.738848 3.549846 35 H 6.800442 8.070155 8.399507 7.541865 6.166786 36 H 2.929415 4.249299 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262525 9.057893 8.684977 7.412184 6.426468 42 H 11.924939 12.924531 12.757692 11.549922 10.427127 43 H 11.052789 12.215027 12.322643 11.275981 10.010512 44 H 7.097325 8.255496 8.567669 7.788510 6.551809 45 H 5.418666 6.521374 6.821672 6.100881 4.908263 46 H 6.437716 7.422972 7.300829 6.143219 4.914334 47 H 6.771951 7.925526 8.078725 7.113216 5.803293 48 H 7.827887 8.929390 8.929056 7.816106 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649025 5.638959 6.474505 7.246083 7.254665 33 H 3.121894 3.604835 4.014655 4.035527 3.598853 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095294 36 H 7.295111 8.312033 9.598531 10.022268 9.203339 37 H 8.338197 9.149150 10.518434 11.160968 10.515002 38 H 10.059361 10.641787 12.027377 12.854181 12.386061 39 H 8.155182 8.195982 9.481327 10.612278 10.588821 40 H 5.897019 6.131508 7.471964 8.478069 8.316538 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320587 3.653294 4.737912 5.443989 5.226286 47 H 4.006246 4.726046 5.640879 5.962963 5.409418 48 H 2.663620 3.188238 3.928232 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951920 4.910501 0.000000 35 H 2.824019 7.117039 4.795807 3.492953 0.000000 36 H 7.843565 8.688673 8.556256 5.241773 5.201964 37 H 9.137461 8.315033 9.275380 5.649682 6.813017 38 H 11.038927 9.057723 10.895985 7.036232 8.940047 39 H 9.446169 7.324298 9.455437 5.024270 8.080826 40 H 7.124836 6.403614 7.536381 2.762111 5.623173 41 H 3.368415 5.283108 4.149045 3.165932 4.518271 42 H 3.389596 8.032546 4.802514 6.928984 6.056087 43 H 2.135099 8.047854 4.125999 6.554353 4.566535 44 H 2.794040 5.150831 2.702169 3.633598 2.572182 45 H 4.099030 4.582081 3.798090 2.546473 3.019072 46 H 4.247933 7.379907 6.214291 2.662281 3.061599 47 H 4.429266 8.570764 6.827305 3.900316 2.516913 48 H 3.068389 7.874456 5.718104 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309173 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956860 2.475171 0.000000 41 H 8.213062 8.815007 10.103607 7.350929 5.444956 42 H 11.085362 12.244278 13.926212 11.589065 9.497635 43 H 9.711222 11.158548 13.134038 11.550465 9.235062 44 H 6.035324 7.109052 9.065058 8.302779 6.105001 45 H 4.819060 5.519129 7.341681 6.673134 4.592469 46 H 5.809597 6.874470 8.449169 6.369734 4.033446 47 H 5.372401 6.959702 8.856054 7.531669 5.145055 48 H 6.701141 8.108013 9.919669 8.081801 5.695758 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965285 4.514083 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492370 6.400432 6.061853 4.762900 4.395574 47 H 4.894384 6.878347 5.989844 4.918712 4.817702 48 H 3.550518 5.137171 4.551642 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211832125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2278 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2788 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000122 -0.000001068 -0.000000791 2 9 -0.000000038 -0.000000208 -0.000000169 3 9 0.000000929 0.000001389 0.000000579 4 8 0.000000254 0.000000395 0.000000074 5 7 -0.000000681 0.000000307 0.000000636 6 7 -0.000000697 0.000000314 0.000000652 7 7 -0.000000873 0.000000720 0.000001067 8 7 0.000000047 -0.000000400 -0.000000322 9 7 -0.000000275 -0.000000113 0.000000057 10 6 -0.000000936 0.000000760 0.000001188 11 6 -0.000000694 0.000000463 0.000000771 12 6 -0.000000394 -0.000000049 0.000000213 13 6 0.000000116 0.000000094 0.000000047 14 6 0.000000290 -0.000000301 -0.000000404 15 6 0.000000790 -0.000000153 -0.000000564 16 6 0.000000080 -0.000000509 -0.000000467 17 6 -0.000000161 -0.000001058 -0.000000745 18 6 -0.000000068 -0.000000680 -0.000000447 19 6 -0.000000117 -0.000000211 0.000000075 20 6 -0.000000149 -0.000000538 -0.000000418 21 6 -0.000000414 -0.000000826 -0.000000466 22 6 -0.000000532 -0.000000681 -0.000000304 23 6 -0.000000204 -0.000000326 -0.000000170 24 6 0.000000068 -0.000000013 -0.000000138 25 6 0.000000055 -0.000000118 -0.000000173 26 6 0.000000314 0.000000321 0.000000112 27 6 0.000000535 0.000000752 0.000000320 28 6 0.000000736 0.000000977 0.000000364 29 6 0.000000628 0.000000817 0.000000304 30 6 0.000000354 0.000000413 0.000000137 31 6 0.000000194 0.000000210 0.000000011 32 1 -0.000001002 0.000000858 0.000001290 33 1 -0.000000637 0.000000440 0.000000737 34 1 0.000000136 0.000000174 0.000000082 35 1 0.000000170 -0.000000455 -0.000000472 36 1 -0.000000381 -0.000001337 -0.000000871 37 1 -0.000000624 -0.000001152 -0.000000550 38 1 -0.000000666 -0.000000948 -0.000000345 39 1 0.000000285 0.000000287 0.000000072 40 1 0.000000335 0.000000072 -0.000000118 41 1 0.000000600 0.000000898 0.000000383 42 1 0.000000766 0.000001015 0.000000370 43 1 0.000000307 0.000000269 0.000000037 44 1 -0.000000548 -0.000000235 0.000000121 45 1 -0.000000561 -0.000000267 0.000000109 46 1 0.000000918 0.000000080 -0.000000483 47 1 0.000000924 -0.000000402 -0.000000861 48 1 0.000000943 0.000000021 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000031 Search for a local minimum. Step number 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= -2.36D-11 DEPred=-2.92D-12 R= 8.10D+00 Trust test= 8.10D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.36273490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177670D-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 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 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0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.084792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972967 6.685677 2 9 0 -2.018490 10.802732 2.800186 3 9 0 2.366572 9.395207 -0.054846 4 8 0 1.083373 8.432579 4.455566 5 7 0 1.115337 11.190447 5.099050 6 7 0 2.097017 10.918152 5.982104 7 7 0 2.730068 12.575626 4.579125 8 7 0 -0.484684 7.382128 6.489050 9 7 0 3.758518 4.215872 11.982157 10 6 0 3.039218 11.773529 5.629295 11 6 0 1.511164 12.175275 4.271192 12 6 0 -0.112704 10.433350 5.106642 13 6 0 -0.057035 9.194297 4.172751 14 6 0 -1.349042 8.335060 4.371641 15 6 0 -1.352184 7.108872 3.451829 16 6 0 -1.469127 7.889816 5.802133 17 6 0 -2.181897 7.279902 8.045556 18 6 0 -0.861542 7.036551 7.767933 19 6 0 2.977806 4.698296 11.269390 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111914 6.374153 10.061044 22 6 0 0.817370 5.800548 10.912226 23 6 0 2.015285 5.290118 10.393830 24 6 0 2.267877 5.364755 9.018332 25 6 0 1.329339 5.937677 8.175094 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173927 9.306742 1.963451 28 6 0 1.281478 9.742296 0.651785 29 6 0 0.308409 10.522347 0.047121 30 6 0 -0.810995 10.873870 0.793769 31 6 0 -0.916157 10.437339 2.103752 32 1 0 3.982971 11.823852 6.155272 33 1 0 0.886162 12.564610 3.479425 34 1 0 0.931534 8.013625 5.323170 35 1 0 -2.212462 8.963237 4.133952 36 1 0 -2.731950 7.071857 8.951964 37 1 0 -1.024045 6.787047 10.479754 38 1 0 0.627616 5.751955 11.979088 39 1 0 3.196228 4.971221 8.618316 40 1 0 1.519971 5.990403 7.109047 41 1 0 1.954608 8.701575 2.407152 42 1 0 0.428275 10.844585 -0.981052 43 1 0 -1.604694 11.481727 0.373487 44 1 0 -0.937376 11.088961 4.820663 45 1 0 -0.265810 10.108335 6.137467 46 1 0 -0.463418 6.500624 3.634179 47 1 0 -2.239527 6.496790 3.633186 48 1 0 -1.354695 7.415220 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430693 3.905890 5.599208 2.832125 0.000000 6 N 5.895806 5.203395 6.231917 3.088019 1.348193 7 N 7.617029 5.371833 5.632130 4.460012 2.190068 8 N 2.554161 5.259354 7.416517 2.774402 4.358379 9 N 9.345096 12.691301 13.177726 9.032529 10.149298 10 C 7.181376 5.875944 6.198252 4.045357 2.079053 11 C 6.595175 4.062781 5.212975 3.771574 1.346074 12 C 4.082163 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714192 3.809620 5.599396 2.948156 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320675 9.527833 4.987853 5.903051 18 C 2.541483 6.340438 8.785206 4.086975 5.318444 19 C 8.186119 11.573872 12.274889 7.997621 9.148219 20 C 3.980877 7.626938 9.489131 4.766858 6.027178 21 C 4.697981 8.715928 10.844395 6.089927 7.023120 22 C 6.071661 9.943295 11.644667 6.977592 7.933020 23 C 6.761599 10.213896 11.231651 6.782809 7.978627 24 C 6.292323 9.306442 9.928587 5.624360 7.115322 25 C 4.977394 7.985384 8.986784 4.485524 6.090931 26 C 5.255761 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642536 3.658382 28 C 7.585749 4.077983 1.340607 4.027823 4.680055 29 C 7.827125 3.615584 2.348804 4.939847 5.159407 30 C 6.910548 2.342822 3.606040 4.791376 4.727200 31 C 5.590324 1.354131 4.064713 3.680789 3.696749 32 H 7.958653 6.951030 6.861241 4.774662 3.120917 33 H 6.794842 3.464475 4.972707 4.250344 2.136359 34 H 4.125039 4.779874 5.735081 0.975353 3.190018 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229994 10.607333 6.051929 6.827104 37 H 4.422243 8.722982 11.369986 6.590890 7.274536 38 H 6.770291 10.805761 12.693023 7.999803 8.783507 39 H 7.118047 9.749381 9.771578 5.811510 7.442722 40 H 4.918929 7.365153 7.976891 3.632602 5.589658 41 H 6.558009 4.511634 2.590806 2.242189 3.761007 42 H 8.861003 4.504017 2.591438 5.983623 6.128566 43 H 7.348252 2.553651 4.506439 5.760762 5.460253 44 H 4.157631 2.309342 6.128252 3.357542 2.073989 45 H 3.482610 3.832952 6.766294 2.730795 2.038834 46 H 4.209659 4.649938 5.476893 2.607621 5.160693 47 H 3.466763 4.391342 6.574082 3.932589 5.952672 48 H 4.608268 3.474724 4.879406 3.345552 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407453 6.399600 0.000000 9 N 9.147774 11.213745 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899213 0.000000 11 C 2.202454 1.319406 5.645934 11.307594 2.083457 12 C 2.425764 3.598468 3.370368 10.045700 3.464658 13 C 3.299299 4.400735 2.971882 10.016485 4.284943 14 C 4.597965 5.887665 2.477623 10.048623 5.715032 15 C 5.727992 6.915272 3.170479 10.356409 6.766446 16 C 4.681943 6.409821 1.303353 8.889253 5.953006 17 C 5.983628 8.011756 2.305145 7.757167 7.300071 18 C 5.197027 7.331406 1.377311 6.860092 6.498359 19 C 8.210834 10.337957 6.484091 1.162016 9.048390 20 C 5.583642 7.822401 2.460840 5.391211 6.796484 21 C 6.493462 8.751375 3.730162 4.830020 7.663112 22 C 7.220351 9.469333 4.874548 3.508034 8.277830 23 C 7.151557 9.348815 5.086616 2.591456 8.110724 24 C 6.331515 8.480380 4.247782 3.510869 7.290605 25 C 5.495786 7.678242 2.867031 4.833140 6.592568 26 C 4.047798 4.375075 4.429344 11.356320 4.673520 27 C 4.426997 4.466422 5.190007 11.531328 4.796118 28 C 5.519062 5.054718 6.539372 12.847350 5.656073 29 C 6.211265 5.533485 7.210300 13.932694 6.339041 30 C 5.947883 5.455641 6.688420 13.798166 6.246265 31 C 4.934776 4.898439 5.362026 12.575457 5.464416 32 H 2.099310 2.149225 6.308745 9.585631 1.081598 33 H 3.231160 2.146963 6.147779 12.257581 3.143788 34 H 3.198253 4.959857 1.940036 8.170488 4.321217 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850764 8.902069 3.348495 7.711348 8.151823 37 H 6.858273 9.078460 4.070719 5.633920 8.056182 38 H 8.050624 10.283105 5.833969 3.487421 9.077172 39 H 6.597262 8.623187 4.888288 3.493157 7.431708 40 H 5.087798 7.157514 2.517923 5.648651 6.159734 41 H 4.208773 4.508556 4.934874 10.726432 4.582083 42 H 7.160702 6.261814 8.283992 14.935700 7.167750 43 H 6.743654 6.137929 7.447231 14.707750 7.019586 44 H 3.253562 3.964677 4.090118 10.980791 4.115315 45 H 2.502577 4.182253 2.757485 9.223705 3.735548 46 H 5.619887 6.927981 2.987941 9.629827 6.637203 47 H 6.623555 7.908472 3.466880 10.530168 7.726162 48 H 6.082408 6.931892 4.177893 11.320040 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200639 4.781528 4.814412 3.912116 4.671189 18 C 6.653076 4.379666 4.269477 3.668593 4.344504 19 C 10.345581 8.967806 8.932332 8.917769 9.256022 20 C 7.362031 5.360789 5.283602 4.931353 5.474615 21 C 8.355225 6.404934 6.529029 6.143691 6.764600 22 C 9.231567 7.485498 7.596225 7.341412 7.878845 23 C 9.227471 7.676948 7.631444 7.540366 7.927111 24 C 8.336135 6.830749 6.599262 6.595191 6.865329 25 C 7.360785 5.630805 5.342879 5.233300 5.556213 26 C 3.298542 2.513518 1.523521 2.534446 2.996441 27 C 3.697009 3.578311 2.531584 3.620625 3.664306 28 C 4.367179 4.718798 3.806458 4.768363 4.659543 29 C 4.692714 5.077796 4.349494 5.121802 5.099159 30 C 4.379331 4.391189 3.847979 4.419980 4.640407 31 C 3.689188 3.108521 2.562031 3.122545 3.617474 32 H 3.127793 4.450581 5.212158 6.616901 7.616004 33 H 1.081251 2.861440 3.567819 4.866342 5.897121 34 H 4.331508 2.644311 1.922164 2.491938 3.088019 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121485 5.739912 5.873738 4.948482 5.670681 37 H 8.602705 6.557164 6.819696 6.309597 7.042939 38 H 10.072307 8.348296 8.559052 8.273625 8.858611 39 H 8.581103 7.288054 6.941263 7.071714 7.207648 40 H 6.804862 5.139555 4.623171 4.606738 4.782832 41 H 3.967100 3.815766 2.721547 3.861044 3.816140 42 H 5.525346 6.125503 5.433292 6.173160 6.064323 43 H 5.038024 5.072267 4.697020 5.094321 5.353672 44 H 2.734474 1.091648 2.187360 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042054 4.213962 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756628 29 C 6.573434 8.982764 8.551637 12.922251 9.550057 30 C 5.866978 8.208799 7.960309 12.737007 9.094015 31 C 4.524784 6.846644 6.606912 11.493845 7.764303 32 H 6.732512 7.888361 6.999159 8.828256 7.084296 33 H 5.726785 7.628281 7.211464 11.266651 8.067328 34 H 2.451104 4.200379 3.185383 7.108880 3.792865 35 H 2.118397 4.258544 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826420 2.740228 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774983 4.030345 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280205 9.778161 6.913794 42 H 7.638220 10.049856 9.628576 13.940957 10.620975 43 H 6.510791 8.766364 8.659659 13.628461 9.868004 44 H 3.388300 5.143705 5.011405 9.887130 6.131579 45 H 2.546026 3.913084 3.528339 8.131802 4.476688 46 H 2.764296 4.797989 4.187319 8.566613 5.081694 47 H 2.690422 4.481696 4.391619 9.421611 5.574940 48 H 3.434131 5.704591 5.400960 10.235586 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037596 9.080601 9.038035 7.930063 6.717723 27 C 8.707725 9.617749 9.376163 8.155203 7.068187 28 C 10.090594 11.001337 10.736284 9.493943 8.430753 29 C 10.847251 11.857695 11.719387 10.531994 9.387516 30 C 10.325626 11.435616 11.459813 10.366930 9.134057 31 C 8.970774 10.104165 10.188848 9.147710 7.883553 32 H 7.856357 8.302399 8.032860 7.270391 6.765242 33 H 9.090414 10.050064 10.099611 9.188392 8.134000 34 H 5.120948 6.012345 5.856928 4.738834 3.549829 35 H 6.800447 8.070159 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262534 9.057900 8.684972 7.412166 6.426450 42 H 11.924950 12.924541 12.757689 11.549907 10.427113 43 H 11.052803 12.215040 12.322643 11.275970 10.010500 44 H 7.097352 8.255518 8.567671 7.788492 6.551789 45 H 5.418695 6.521397 6.821674 6.100861 4.908240 46 H 6.437713 7.422970 7.300834 6.143230 4.914346 47 H 6.771938 7.925515 8.078725 7.113227 5.803305 48 H 7.827885 8.929389 8.929059 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649031 5.638965 6.474512 7.246091 7.254673 33 H 3.121882 3.604815 4.014634 4.035511 3.598846 34 H 3.194433 3.608131 4.993255 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048545 4.095296 36 H 7.295113 8.312033 9.598532 10.022270 9.203343 37 H 8.338222 9.149173 10.518456 11.160992 10.515028 38 H 10.059379 10.641802 12.027392 12.854198 12.386080 39 H 8.155158 8.195954 9.481299 10.612252 10.588797 40 H 5.896989 6.131476 7.471935 8.478042 8.316512 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320583 3.653290 4.737908 5.443984 5.226281 47 H 4.006247 4.726047 5.640881 5.962965 5.409420 48 H 2.663621 3.188242 3.928235 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433170 4.951918 4.910491 0.000000 35 H 2.824021 7.117038 4.795807 3.492951 0.000000 36 H 7.843569 8.688676 8.556270 5.241773 5.201964 37 H 9.137488 8.315092 9.275437 5.649703 6.813028 38 H 11.038946 9.057769 10.896027 7.036247 8.940053 39 H 9.446147 7.324213 9.455378 5.024247 8.080819 40 H 7.124811 6.403529 7.536317 2.762072 5.623165 41 H 3.368415 5.283112 4.149023 3.165930 4.518271 42 H 3.389596 8.032555 4.802499 6.928983 6.056090 43 H 2.135099 8.047862 4.125997 6.554352 4.566538 44 H 2.794041 5.150831 2.702175 3.633597 2.572182 45 H 4.099031 4.582079 3.798093 2.546472 3.019069 46 H 4.247929 7.379907 6.214277 2.662283 3.061599 47 H 4.429267 8.570764 6.827300 3.900316 2.516915 48 H 3.068387 7.874462 5.718095 3.756730 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309155 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298197 4.957104 4.301407 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815027 10.103620 7.350899 5.444922 42 H 11.085364 12.244302 13.926229 11.589039 9.497609 43 H 9.711227 11.158576 13.134058 11.550443 9.235038 44 H 6.035335 7.109099 9.065092 8.302747 6.104961 45 H 4.819071 5.519179 7.341716 6.673100 4.592422 46 H 5.809594 6.874463 8.449164 6.369749 4.033468 47 H 5.372391 6.959680 8.856037 7.531688 5.145081 48 H 6.701136 8.108009 9.919666 8.081811 5.695771 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514084 0.000000 45 H 4.563385 7.190071 6.074725 1.773867 0.000000 46 H 3.492367 6.400427 6.061848 4.762900 4.395575 47 H 4.894386 6.878349 5.989845 4.918713 4.817702 48 H 3.550524 5.137172 4.551639 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213068847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3430 1985. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3045 2472. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000116 -0.000001024 -0.000000800 2 9 -0.000000009 -0.000000231 -0.000000124 3 9 0.000000972 0.000001372 0.000000550 4 8 0.000000197 0.000000227 0.000000294 5 7 -0.000000543 0.000000228 0.000000394 6 7 -0.000000775 0.000000499 0.000000974 7 7 -0.000001019 0.000000855 0.000001210 8 7 0.000000126 -0.000000340 -0.000000373 9 7 -0.000000200 -0.000000078 0.000000108 10 6 -0.000000798 0.000000515 0.000000875 11 6 -0.000000669 0.000000580 0.000000864 12 6 -0.000000502 -0.000000146 0.000000184 13 6 0.000000077 0.000000127 -0.000000006 14 6 0.000000279 -0.000000216 -0.000000365 15 6 0.000000832 -0.000000127 -0.000000591 16 6 0.000000116 -0.000000577 -0.000000522 17 6 -0.000000295 -0.000001081 -0.000000686 18 6 -0.000000146 -0.000000647 -0.000000535 19 6 -0.000000489 -0.000000132 -0.000000237 20 6 -0.000000145 -0.000000555 -0.000000293 21 6 -0.000000413 -0.000000825 -0.000000340 22 6 -0.000000267 -0.000000767 -0.000000351 23 6 -0.000000156 -0.000000303 -0.000000075 24 6 0.000000063 -0.000000069 0.000000078 25 6 0.000000209 -0.000000230 -0.000000186 26 6 0.000000247 0.000000385 0.000000113 27 6 0.000000563 0.000000755 0.000000252 28 6 0.000000663 0.000000987 0.000000447 29 6 0.000000625 0.000000843 0.000000284 30 6 0.000000411 0.000000407 0.000000073 31 6 0.000000199 0.000000155 0.000000071 32 1 -0.000001029 0.000000853 0.000001283 33 1 -0.000000629 0.000000439 0.000000755 34 1 0.000000226 0.000000212 -0.000000028 35 1 0.000000153 -0.000000489 -0.000000486 36 1 -0.000000332 -0.000001354 -0.000000872 37 1 -0.000000602 -0.000001080 -0.000000568 38 1 -0.000000659 -0.000000877 -0.000000398 39 1 0.000000214 0.000000258 0.000000054 40 1 0.000000280 0.000000052 -0.000000172 41 1 0.000000604 0.000000901 0.000000352 42 1 0.000000756 0.000001008 0.000000382 43 1 0.000000301 0.000000266 0.000000046 44 1 -0.000000525 -0.000000226 0.000000088 45 1 -0.000000580 -0.000000250 0.000000137 46 1 0.000000918 0.000000057 -0.000000477 47 1 0.000000918 -0.000000386 -0.000000853 48 1 0.000000951 0.000000029 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001372 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000051 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -3.00D-11 DEPred=-1.08D-11 R= 2.77D+00 Trust test= 2.77D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.79368017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 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 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.512085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972967 6.685672 2 9 0 -2.018491 10.802723 2.800188 3 9 0 2.366580 9.395226 -0.054844 4 8 0 1.083379 8.432580 4.455566 5 7 0 1.115327 11.190451 5.099054 6 7 0 2.097013 10.918154 5.982100 7 7 0 2.730040 12.575654 4.579140 8 7 0 -0.484681 7.382117 6.489044 9 7 0 3.758509 4.215862 11.982159 10 6 0 3.039205 11.773543 5.629295 11 6 0 1.511138 12.175295 4.271208 12 6 0 -0.112709 10.433344 5.106644 13 6 0 -0.057031 9.194293 4.172750 14 6 0 -1.349036 8.335050 4.371635 15 6 0 -1.352166 7.108862 3.451822 16 6 0 -1.469123 7.889806 5.802127 17 6 0 -2.181892 7.279906 8.045554 18 6 0 -0.861539 7.036548 7.767928 19 6 0 2.977798 4.698285 11.269391 20 6 0 0.125557 6.445498 8.681323 21 6 0 -0.111885 6.374211 10.061049 22 6 0 0.817395 5.800604 10.912232 23 6 0 2.015280 5.290110 10.393830 24 6 0 2.267846 5.364686 9.018324 25 6 0 1.329312 5.937611 8.175085 26 6 0 0.056488 9.651385 2.723855 27 6 0 1.173934 9.306751 1.963453 28 6 0 1.281484 9.742308 0.651787 29 6 0 0.308412 10.522357 0.047124 30 6 0 -0.810994 10.873872 0.793772 31 6 0 -0.916155 10.437336 2.103754 32 1 0 3.982960 11.823869 6.155268 33 1 0 0.886128 12.564635 3.479451 34 1 0 0.931541 8.013623 5.323169 35 1 0 -2.212458 8.963222 4.133942 36 1 0 -2.731943 7.071863 8.951964 37 1 0 -1.023991 6.787158 10.479762 38 1 0 0.627664 5.752060 11.979101 39 1 0 3.196174 4.971102 8.618303 40 1 0 1.519921 5.990292 7.109031 41 1 0 1.954618 8.701586 2.407152 42 1 0 0.428278 10.844598 -0.981048 43 1 0 -1.604696 11.481726 0.373491 44 1 0 -0.937385 11.088951 4.820664 45 1 0 -0.265815 10.108327 6.137468 46 1 0 -0.463401 6.500616 3.634180 47 1 0 -2.239511 6.496779 3.633172 48 1 0 -1.354670 7.415211 2.402874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898395 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641966 4.240218 4.787180 0.000000 5 N 5.430680 3.905884 5.599208 2.832129 0.000000 6 N 5.895798 5.203389 6.231907 3.088016 1.348193 7 N 7.617015 5.371825 5.632142 4.460026 2.190068 8 N 2.554162 5.259351 7.416520 2.774403 4.358384 9 N 9.345094 12.691298 13.177736 9.032532 10.149307 10 C 7.181366 5.875936 6.198246 4.045360 2.079052 11 C 6.595158 4.062774 5.212992 3.771590 1.346074 12 C 4.082149 3.014662 5.819409 2.420245 1.442685 13 C 4.030375 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714201 3.809622 5.599397 2.948154 5.045916 16 C 1.736539 4.218830 7.161216 2.936510 4.250641 17 C 1.714008 6.320664 9.527834 4.987851 5.903039 18 C 2.541483 6.340430 8.785208 4.086973 5.318440 19 C 8.186116 11.573869 12.274898 7.997623 9.148228 20 C 3.980876 7.626932 9.489135 4.766858 6.027178 21 C 4.697982 8.715903 10.844382 6.089907 7.023077 22 C 6.071661 9.943274 11.644657 6.977577 7.932985 23 C 6.761597 10.213892 11.231659 6.782811 7.978633 24 C 6.292320 9.306457 9.928614 5.624383 7.115372 25 C 4.977390 7.985399 8.986810 4.485551 6.090983 26 C 5.255756 2.374225 3.622611 2.353469 3.021827 27 C 6.417351 3.623484 2.346008 2.642538 3.658382 28 C 7.585746 4.077983 1.340607 4.027824 4.680054 29 C 7.827120 3.615584 2.348804 4.939849 5.159405 30 C 6.910541 2.342822 3.606040 4.791377 4.727197 31 C 5.590316 1.354131 4.064713 3.680789 3.696745 32 H 7.958647 6.951022 6.861230 4.774662 3.120917 33 H 6.794821 3.464468 4.972739 4.250364 2.136359 34 H 4.125039 4.779874 5.735083 0.975352 3.190022 35 H 2.837851 2.280414 6.220944 3.353738 4.118997 36 H 2.449671 7.229984 10.607334 6.051927 6.827091 37 H 4.422245 8.722938 11.369957 6.590854 7.274454 38 H 6.770293 10.805729 12.693003 7.999778 8.783448 39 H 7.118043 9.749410 9.771621 5.811549 7.442805 40 H 4.918923 7.365187 7.976936 3.632659 5.589755 41 H 6.558010 4.511634 2.590805 2.242192 3.761010 42 H 8.860998 4.504017 2.591438 5.983624 6.128563 43 H 7.348242 2.553650 4.506439 5.760762 5.460249 44 H 4.157613 2.309337 6.128252 3.357542 2.073989 45 H 3.482595 3.832949 6.766295 2.730796 2.038835 46 H 4.209665 4.649943 5.476902 2.607621 5.160697 47 H 3.466778 4.391340 6.574080 3.932588 5.952672 48 H 4.608278 3.474731 4.879400 3.345544 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407459 6.399609 0.000000 9 N 9.147787 11.213767 7.629164 0.000000 10 C 1.320563 1.357126 5.695750 9.899234 0.000000 11 C 2.202454 1.319406 5.645941 11.307609 2.083457 12 C 2.425765 3.598468 3.370368 10.045701 3.464658 13 C 3.299295 4.400741 2.971882 10.016486 4.284942 14 C 4.597965 5.887669 2.477622 10.048621 5.715033 15 C 5.727988 6.915278 3.170476 10.356404 6.766445 16 C 4.681945 6.409824 1.303353 8.889252 5.953008 17 C 5.983621 8.011745 2.305145 7.757164 7.300064 18 C 5.197026 7.331406 1.377311 6.860091 6.498360 19 C 8.210846 10.337978 6.484090 1.162016 9.048410 20 C 5.583646 7.822407 2.460840 5.391209 6.796491 21 C 6.493418 8.751329 3.730157 4.830019 7.663067 22 C 7.220315 9.469296 4.874544 3.508034 8.277793 23 C 7.151568 9.348832 5.086615 2.591456 8.110741 24 C 6.331575 8.480450 4.247786 3.510868 7.290676 25 C 5.495849 7.678312 2.867036 4.833139 6.592639 26 C 4.047791 4.375079 4.429344 11.356322 4.673515 27 C 4.426988 4.466432 5.190009 11.531334 4.796113 28 C 5.519052 5.054727 6.539374 12.847357 5.656066 29 C 6.211255 5.533487 7.210301 13.932699 6.339033 30 C 5.947875 5.455639 6.688419 13.798168 6.246257 31 C 4.934768 4.898436 5.362025 12.575457 5.464409 32 H 2.099310 2.149225 6.308754 9.585656 1.081598 33 H 3.231160 2.146963 6.147786 12.257595 3.143788 34 H 3.198252 4.959869 1.940039 8.170489 4.321222 35 H 5.080255 6.138090 3.321387 10.944605 6.141168 36 H 6.850757 8.902054 3.348495 7.711342 8.151814 37 H 6.858189 9.078369 4.070708 5.633921 8.056092 38 H 8.050562 10.283037 5.833963 3.487420 9.077105 39 H 6.597360 8.623302 4.888295 3.493156 7.431825 40 H 5.087911 7.157634 2.517933 5.648651 6.159857 41 H 4.208765 4.508571 4.934878 10.726440 4.582080 42 H 7.160692 6.261817 8.283993 14.935706 7.167741 43 H 6.743646 6.137923 7.447229 14.707750 7.019577 44 H 3.253564 3.964672 4.090116 10.980791 4.115315 45 H 2.502582 4.182252 2.757486 9.223705 3.735551 46 H 5.619884 6.927994 2.987933 9.629817 6.637205 47 H 6.623554 7.908477 3.466880 10.530167 7.726163 48 H 6.082400 6.931895 4.177889 11.320032 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200625 4.781515 4.814407 3.912117 4.671196 18 C 6.653073 4.379658 4.269473 3.668592 4.344504 19 C 10.345595 8.967808 8.932333 8.917768 9.256017 20 C 7.362033 5.360785 5.283601 4.931353 5.474614 21 C 8.355181 6.404896 6.529007 6.143684 6.764606 22 C 9.231531 7.485468 7.596207 7.341406 7.878849 23 C 9.227483 7.676948 7.631445 7.540365 7.927107 24 C 8.336193 6.830781 6.599282 6.595196 6.865317 25 C 7.360844 5.630840 5.342902 5.233305 5.556200 26 C 3.298550 2.513518 1.523521 2.534446 2.996442 27 C 3.697024 3.578312 2.531584 3.620625 3.664306 28 C 4.367193 4.718798 3.806458 4.768362 4.659544 29 C 4.692722 5.077796 4.349494 5.121801 5.099160 30 C 4.379333 4.391188 3.847978 4.419978 4.640409 31 C 3.689188 3.108519 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212156 6.616901 7.616001 33 H 1.081251 2.861439 3.567831 4.866348 5.897133 34 H 4.331520 2.644313 1.922165 2.491939 3.088017 35 H 4.919494 2.741597 2.168125 1.093890 2.155003 36 H 8.121468 5.739898 5.873733 4.948483 5.670689 37 H 8.602619 6.557096 6.819656 6.309583 7.042949 38 H 10.072244 8.348248 8.559024 8.273616 8.858619 39 H 8.581199 7.288109 6.941298 7.071723 7.207631 40 H 6.804968 5.139625 4.623218 4.606749 4.782809 41 H 3.967119 3.815767 2.721549 3.861045 3.816140 42 H 5.525353 6.125503 5.433292 6.173158 6.064325 43 H 5.038021 5.072265 4.697019 5.094319 5.353674 44 H 2.734467 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170089 46 H 6.042069 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710727 3.511545 2.171984 1.093121 48 H 5.861905 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229199 0.000000 21 C 4.719909 3.027777 2.501814 3.716848 1.401822 22 C 5.975459 4.404759 3.772668 2.451532 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941105 3.761869 2.452636 2.423041 25 C 4.156107 3.761261 2.484605 3.718624 1.401161 26 C 3.860882 6.241373 5.755243 10.300166 6.765641 27 C 4.871232 7.236133 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876580 8.756630 29 C 6.573432 8.982760 8.551636 12.922256 9.550058 30 C 5.866975 8.208793 7.960306 12.737009 9.094013 31 C 4.524781 6.846637 6.606907 11.493845 7.764300 32 H 6.732515 7.888357 6.999163 8.828281 7.084305 33 H 5.726784 7.628264 7.211458 11.266664 8.067328 34 H 2.451106 4.200380 3.185383 7.108881 3.792865 35 H 2.118397 4.258543 4.329308 9.800156 5.699466 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826411 2.740238 2.728118 4.582709 2.161614 38 H 6.864509 5.069587 4.647754 2.671565 3.407097 39 H 6.181802 5.880664 4.631872 2.674020 3.406832 40 H 3.774988 4.030335 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280208 9.778169 6.913799 42 H 7.638218 10.049853 9.628575 13.940963 10.620975 43 H 6.510787 8.766356 8.659653 13.628461 9.868001 44 H 3.388294 5.143689 5.011396 9.887130 6.131573 45 H 2.546024 3.913069 3.528330 8.131802 4.476682 46 H 2.764294 4.797992 4.187316 8.566603 5.081689 47 H 2.690426 4.481710 4.391625 9.421610 5.574944 48 H 3.434131 5.704598 5.400960 10.235579 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037576 9.080584 9.038036 7.930083 6.717745 27 C 8.707709 9.617736 9.376168 8.155227 7.068212 28 C 10.090578 11.001324 10.736290 9.493967 8.430777 29 C 10.847233 11.857681 11.719391 10.532017 9.387538 30 C 10.325605 11.435599 11.459813 10.366949 9.134076 31 C 8.970752 10.104146 10.188847 9.147728 7.883572 32 H 7.856313 8.302363 8.032881 7.270471 6.765319 33 H 9.090369 10.050029 10.099621 9.188445 8.134054 34 H 5.120930 6.012330 5.856929 4.738855 3.549855 35 H 6.800439 8.070153 8.399507 7.541867 6.166788 36 H 2.929418 4.249300 5.271598 5.283630 4.287640 37 H 1.085257 2.133313 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262521 9.057890 8.684980 7.412193 6.426477 42 H 11.924933 12.924527 12.757693 11.549929 10.427134 43 H 11.052781 12.215021 12.322643 11.275987 10.010518 44 H 7.097313 8.255487 8.567669 7.788521 6.551820 45 H 5.418653 6.521364 6.821673 6.100893 4.908276 46 H 6.437716 7.422972 7.300826 6.143212 4.914327 47 H 6.771958 7.925532 8.078725 7.113210 5.803286 48 H 7.827888 8.929389 8.929053 7.816101 6.534942 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649023 5.638956 6.474501 7.246079 7.254662 33 H 3.121899 3.604843 4.014663 4.035533 3.598857 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295109 8.312033 9.598531 10.022267 9.203336 37 H 8.338185 9.149139 10.518423 11.160956 10.514989 38 H 10.059352 10.641779 12.027369 12.854172 12.386052 39 H 8.155194 8.195995 9.481340 10.612290 10.588832 40 H 5.897033 6.131523 7.471979 8.478083 8.316550 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425713 46 H 3.320590 3.653298 4.737917 5.443993 5.226289 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506809 0.000000 33 H 3.109046 4.159219 0.000000 34 H 4.433170 4.951920 4.910506 0.000000 35 H 2.824018 7.117040 4.795807 3.492954 0.000000 36 H 7.843563 8.688670 8.556248 5.241773 5.201964 37 H 9.137447 8.315002 9.275352 5.649671 6.813012 38 H 11.038917 9.057699 10.895965 7.036224 8.940043 39 H 9.446180 7.324342 9.455467 5.024282 8.080830 40 H 7.124849 6.403658 7.536414 2.762130 5.623177 41 H 3.368415 5.283105 4.149053 3.165933 4.518271 42 H 3.389596 8.032542 4.802520 6.928985 6.056086 43 H 2.135099 8.047851 4.126001 6.554353 4.566533 44 H 2.794039 5.150831 2.702165 3.633598 2.572182 45 H 4.099029 4.582083 3.798089 2.546474 3.019073 46 H 4.247936 7.379907 6.214298 2.662281 3.061599 47 H 4.429265 8.570764 6.827307 3.900318 2.516912 48 H 3.068389 7.874453 5.718108 3.756724 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309183 0.000000 38 H 4.710881 2.459149 0.000000 39 H 6.298182 4.957104 4.301407 0.000000 40 H 4.758629 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.814997 10.103600 7.350943 5.444974 42 H 11.085361 12.244266 13.926204 11.589078 9.497649 43 H 9.711219 11.158535 13.134028 11.550476 9.235073 44 H 6.035318 7.109030 9.065043 8.302797 6.105022 45 H 4.819055 5.519104 7.341665 6.673154 4.592494 46 H 5.809598 6.874472 8.449170 6.369724 4.033434 47 H 5.372407 6.959713 8.856062 7.531659 5.145041 48 H 6.701144 8.108015 9.919669 8.081794 5.695750 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492374 6.400436 6.061856 4.762900 4.395574 47 H 4.894386 6.878346 5.989842 4.918711 4.817703 48 H 3.550516 5.137171 4.551643 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211448370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000033 0.000009 -0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2788 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000129 -0.000001105 -0.000000758 2 9 -0.000000087 -0.000000182 -0.000000191 3 9 0.000000905 0.000001393 0.000000591 4 8 0.000000275 0.000000524 -0.000000049 5 7 -0.000000719 0.000000245 0.000000913 6 7 -0.000000731 0.000000235 0.000000312 7 7 -0.000000604 0.000000671 0.000001024 8 7 -0.000000008 -0.000000386 -0.000000387 9 7 -0.000000321 -0.000000134 0.000000031 10 6 -0.000001051 0.000000928 0.000001386 11 6 -0.000000814 0.000000332 0.000000765 12 6 -0.000000302 0.000000100 0.000000225 13 6 0.000000122 0.000000022 0.000000043 14 6 0.000000290 -0.000000358 -0.000000414 15 6 0.000000755 -0.000000152 -0.000000550 16 6 0.000000139 -0.000000490 -0.000000381 17 6 -0.000000191 -0.000001027 -0.000000744 18 6 -0.000000032 -0.000000674 -0.000000483 19 6 -0.000000037 -0.000000165 0.000000115 20 6 -0.000000123 -0.000000552 -0.000000420 21 6 -0.000000414 -0.000000827 -0.000000463 22 6 -0.000000585 -0.000000668 -0.000000307 23 6 -0.000000190 -0.000000379 -0.000000127 24 6 0.000000086 -0.000000013 -0.000000143 25 6 -0.000000003 -0.000000063 -0.000000225 26 6 0.000000351 0.000000292 0.000000113 27 6 0.000000483 0.000000767 0.000000384 28 6 0.000000767 0.000000988 0.000000295 29 6 0.000000632 0.000000791 0.000000327 30 6 0.000000327 0.000000422 0.000000182 31 6 0.000000271 0.000000209 -0.000000049 32 1 -0.000001003 0.000000861 0.000001274 33 1 -0.000000678 0.000000480 0.000000686 34 1 0.000000084 0.000000137 0.000000139 35 1 0.000000186 -0.000000445 -0.000000460 36 1 -0.000000403 -0.000001325 -0.000000885 37 1 -0.000000615 -0.000001172 -0.000000551 38 1 -0.000000663 -0.000000954 -0.000000345 39 1 0.000000299 0.000000281 0.000000066 40 1 0.000000348 0.000000058 -0.000000088 41 1 0.000000602 0.000000882 0.000000401 42 1 0.000000771 0.000001015 0.000000366 43 1 0.000000308 0.000000272 0.000000026 44 1 -0.000000562 -0.000000259 0.000000175 45 1 -0.000000534 -0.000000265 0.000000067 46 1 0.000000923 0.000000091 -0.000000485 47 1 0.000000937 -0.000000413 -0.000000872 48 1 0.000000935 0.000000012 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000056 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= 5.46D-11 DEPred=-2.51D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-6.14581284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177674D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 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2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 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0.01295 -0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.323988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972965 6.685676 2 9 0 -2.018490 10.802731 2.800186 3 9 0 2.366573 9.395208 -0.054845 4 8 0 1.083372 8.432579 4.455566 5 7 0 1.115337 11.190447 5.099051 6 7 0 2.097016 10.918150 5.982104 7 7 0 2.730068 12.575626 4.579127 8 7 0 -0.484685 7.382127 6.489049 9 7 0 3.758519 4.215874 11.982157 10 6 0 3.039217 11.773527 5.629296 11 6 0 1.511163 12.175275 4.271193 12 6 0 -0.112704 10.433349 5.106643 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349043 8.335059 4.371641 15 6 0 -1.352184 7.108872 3.451828 16 6 0 -1.469128 7.889815 5.802133 17 6 0 -2.181897 7.279901 8.045556 18 6 0 -0.861542 7.036550 7.767932 19 6 0 2.977807 4.698297 11.269389 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111911 6.374157 10.061044 22 6 0 0.817372 5.800553 10.912226 23 6 0 2.015286 5.290119 10.393830 24 6 0 2.267876 5.364752 9.018331 25 6 0 1.329338 5.937673 8.175093 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173928 9.306743 1.963452 28 6 0 1.281479 9.742297 0.651786 29 6 0 0.308410 10.522349 0.047121 30 6 0 -0.810994 10.873871 0.793769 31 6 0 -0.916157 10.437339 2.103752 32 1 0 3.982970 11.823850 6.155273 33 1 0 0.886161 12.564611 3.479427 34 1 0 0.931533 8.013625 5.323169 35 1 0 -2.212462 8.963236 4.133952 36 1 0 -2.731950 7.071855 8.951964 37 1 0 -1.024041 6.787054 10.479754 38 1 0 0.627620 5.751963 11.979089 39 1 0 3.196226 4.971215 8.618315 40 1 0 1.519968 5.990396 7.109045 41 1 0 1.954608 8.701576 2.407153 42 1 0 0.428277 10.844587 -0.981051 43 1 0 -1.604693 11.481727 0.373487 44 1 0 -0.937377 11.088961 4.820663 45 1 0 -0.265811 10.108334 6.137467 46 1 0 -0.463418 6.500625 3.634177 47 1 0 -2.239527 6.496789 3.633185 48 1 0 -1.354696 7.415220 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430693 3.905890 5.599207 2.832124 0.000000 6 N 5.895806 5.203395 6.231915 3.088018 1.348193 7 N 7.617030 5.371833 5.632129 4.460012 2.190068 8 N 2.554161 5.259354 7.416517 2.774402 4.358378 9 N 9.345096 12.691301 13.177725 9.032529 10.149296 10 C 7.181375 5.875944 6.198251 4.045356 2.079053 11 C 6.595175 4.062782 5.212974 3.771574 1.346074 12 C 4.082163 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001173 5.875670 2.435816 3.841293 15 C 3.714192 3.809620 5.599397 2.948157 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250641 17 C 1.714008 6.320676 9.527833 4.987853 5.903051 18 C 2.541483 6.340438 8.785206 4.086974 5.318443 19 C 8.186118 11.573872 12.274888 7.997620 9.148217 20 C 3.980877 7.626938 9.489130 4.766857 6.027176 21 C 4.697981 8.715927 10.844393 6.089925 7.023116 22 C 6.071661 9.943294 11.644665 6.977591 7.933016 23 C 6.761599 10.213896 11.231650 6.782808 7.978625 24 C 6.292323 9.306443 9.928587 5.624361 7.115323 25 C 4.977393 7.985385 8.986784 4.485525 6.090932 26 C 5.255761 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642536 3.658381 28 C 7.585750 4.077983 1.340607 4.027822 4.680055 29 C 7.827126 3.615584 2.348804 4.939847 5.159407 30 C 6.910549 2.342822 3.606040 4.791376 4.727200 31 C 5.590325 1.354131 4.064713 3.680789 3.696749 32 H 7.958653 6.951031 6.861240 4.774661 3.120917 33 H 6.794842 3.464475 4.972706 4.250344 2.136359 34 H 4.125039 4.779875 5.735081 0.975353 3.190017 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229995 10.607333 6.051929 6.827104 37 H 4.422243 8.722979 11.369983 6.590887 7.274529 38 H 6.770291 10.805759 12.693020 7.999801 8.783501 39 H 7.118047 9.749383 9.771578 5.811511 7.442725 40 H 4.918929 7.365156 7.976892 3.632606 5.589662 41 H 6.558009 4.511634 2.590806 2.242188 3.761007 42 H 8.861004 4.504017 2.591438 5.983622 6.128565 43 H 7.348253 2.553650 4.506439 5.760761 5.460253 44 H 4.157632 2.309343 6.128252 3.357542 2.073990 45 H 3.482610 3.832952 6.766294 2.730795 2.038834 46 H 4.209659 4.649937 5.476893 2.607621 5.160693 47 H 3.466763 4.391342 6.574083 3.932589 5.952672 48 H 4.608268 3.474724 4.879407 3.345552 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407452 6.399599 0.000000 9 N 9.147771 11.213742 7.629165 0.000000 10 C 1.320563 1.357126 5.695740 9.899210 0.000000 11 C 2.202454 1.319406 5.645933 11.307591 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299298 4.400735 2.971881 10.016484 4.284943 14 C 4.597964 5.887665 2.477622 10.048623 5.715032 15 C 5.727991 6.915272 3.170479 10.356410 6.766446 16 C 4.681943 6.409821 1.303353 8.889253 5.953005 17 C 5.983627 8.011755 2.305145 7.757166 7.300070 18 C 5.197025 7.331405 1.377311 6.860092 6.498357 19 C 8.210831 10.337954 6.484091 1.162016 9.048387 20 C 5.583640 7.822400 2.460840 5.391211 6.796482 21 C 6.493457 8.751370 3.730162 4.830019 7.663107 22 C 7.220345 9.469327 4.874548 3.508034 8.277824 23 C 7.151555 9.348812 5.086616 2.591456 8.110721 24 C 6.331516 8.480380 4.247783 3.510869 7.290605 25 C 5.495787 7.678244 2.867031 4.833140 6.592569 26 C 4.047797 4.375075 4.429343 11.356319 4.673520 27 C 4.426996 4.466421 5.190007 11.531327 4.796118 28 C 5.519060 5.054718 6.539372 12.847349 5.656072 29 C 6.211263 5.533484 7.210300 13.932693 6.339041 30 C 5.947882 5.455641 6.688420 13.798166 6.246265 31 C 4.934775 4.898439 5.362026 12.575456 5.464416 32 H 2.099310 2.149225 6.308744 9.585627 1.081598 33 H 3.231160 2.146964 6.147779 12.257579 3.143788 34 H 3.198252 4.959857 1.940035 8.170488 4.321217 35 H 5.080252 6.138089 3.321386 10.944605 6.141167 36 H 6.850764 8.902069 3.348495 7.711347 8.151823 37 H 6.858266 9.078453 4.070718 5.633920 8.056174 38 H 8.050617 10.283098 5.833969 3.487421 9.077164 39 H 6.597265 8.623190 4.888289 3.493157 7.431712 40 H 5.087803 7.157519 2.517924 5.648651 6.159739 41 H 4.208772 4.508555 4.934873 10.726430 4.582082 42 H 7.160701 6.261814 8.283992 14.935699 7.167749 43 H 6.743654 6.137929 7.447231 14.707749 7.019586 44 H 3.253562 3.964677 4.090117 10.980790 4.115315 45 H 2.502577 4.182253 2.757485 9.223704 3.735548 46 H 5.619886 6.927981 2.987941 9.629828 6.637202 47 H 6.623554 7.908473 3.466880 10.530169 7.726162 48 H 6.082408 6.931893 4.177894 11.320041 6.979333 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789377 2.543930 1.564331 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965326 2.520032 1.502987 2.479412 17 C 7.200638 4.781527 4.814412 3.912116 4.671189 18 C 6.653075 4.379665 4.269476 3.668593 4.344504 19 C 10.345578 8.967805 8.932332 8.917769 9.256023 20 C 7.362029 5.360788 5.283602 4.931353 5.474615 21 C 8.355221 6.404931 6.529027 6.143691 6.764601 22 C 9.231562 7.485495 7.596223 7.341412 7.878846 23 C 9.227469 7.676946 7.631444 7.540366 7.927112 24 C 8.336135 6.830750 6.599263 6.595192 6.865329 25 C 7.360786 5.630806 5.342880 5.233300 5.556213 26 C 3.298542 2.513518 1.523521 2.534446 2.996441 27 C 3.697008 3.578311 2.531584 3.620625 3.664306 28 C 4.367178 4.718798 3.806458 4.768363 4.659543 29 C 4.692714 5.077796 4.349494 5.121802 5.099159 30 C 4.379331 4.391189 3.847979 4.419980 4.640407 31 C 3.689188 3.108521 2.562031 3.122546 3.617475 32 H 3.127793 4.450580 5.212158 6.616900 7.616003 33 H 1.081251 2.861440 3.567820 4.866343 5.897121 34 H 4.331508 2.644311 1.922164 2.491938 3.088019 35 H 4.919494 2.741595 2.168124 1.093890 2.155004 36 H 8.121485 5.739911 5.873738 4.948482 5.670681 37 H 8.602699 6.557159 6.819693 6.309595 7.042939 38 H 10.072301 8.348292 8.559049 8.273624 8.858612 39 H 8.581106 7.288056 6.941265 7.071715 7.207648 40 H 6.804866 5.139559 4.623174 4.606739 4.782832 41 H 3.967099 3.815765 2.721547 3.861044 3.816140 42 H 5.525345 6.125503 5.433292 6.173160 6.064324 43 H 5.038024 5.072267 4.697020 5.094322 5.353673 44 H 2.734474 1.091648 2.187361 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042054 4.213962 2.776882 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238158 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556592 10.540029 7.376693 28 C 6.125651 8.527966 7.909055 11.876572 8.756627 29 C 6.573434 8.982764 8.551637 12.922250 9.550057 30 C 5.866978 8.208800 7.960310 12.737006 9.094015 31 C 4.524785 6.846645 6.606912 11.493844 7.764303 32 H 6.732511 7.888360 6.999158 8.828252 7.084294 33 H 5.726785 7.628281 7.211463 11.266649 8.067327 34 H 2.451103 4.200379 3.185382 7.108879 3.792864 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826420 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593830 2.150249 41 H 4.889459 7.136065 6.280204 9.778160 6.913793 42 H 7.638220 10.049857 9.628576 13.940956 10.620974 43 H 6.510792 8.766364 8.659659 13.628460 9.868004 44 H 3.388300 5.143705 5.011405 9.887128 6.131578 45 H 2.546026 3.913084 3.528338 8.131800 4.476687 46 H 2.764296 4.797989 4.187319 8.566614 5.081695 47 H 2.690422 4.481696 4.391619 9.421612 5.574941 48 H 3.434131 5.704591 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080599 9.038034 7.930063 6.717723 27 C 8.707723 9.617747 9.376162 8.155203 7.068187 28 C 10.090592 11.001335 10.736283 9.493943 8.430754 29 C 10.847249 11.857693 11.719387 10.531995 9.387517 30 C 10.325624 11.435615 11.459812 10.366930 9.134058 31 C 8.970772 10.104163 10.188848 9.147710 7.883554 32 H 7.856351 8.302392 8.032856 7.270391 6.765243 33 H 9.090410 10.050060 10.099610 9.188392 8.134002 34 H 5.120946 6.012343 5.856927 4.738835 3.549830 35 H 6.800446 8.070159 8.399507 7.541862 6.166782 36 H 2.929410 4.249297 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057897 8.684971 7.412166 6.426450 42 H 11.924949 12.924539 12.757689 11.549907 10.427113 43 H 11.052802 12.215038 12.322643 11.275970 10.010501 44 H 7.097349 8.255515 8.567670 7.788493 6.551791 45 H 5.418692 6.521394 6.821673 6.100862 4.908241 46 H 6.437714 7.422972 7.300835 6.143230 4.914347 47 H 6.771939 7.925517 8.078726 7.113227 5.803304 48 H 7.827886 8.929389 8.929060 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638964 6.474511 7.246090 7.254673 33 H 3.121882 3.604815 4.014634 4.035511 3.598846 34 H 3.194433 3.608131 4.993255 5.875258 5.633194 35 H 2.758630 4.036917 4.994001 5.048546 4.095297 36 H 7.295113 8.312033 9.598533 10.022271 9.203343 37 H 8.338220 9.149170 10.518453 11.160989 10.515026 38 H 10.059376 10.641800 12.027389 12.854195 12.386078 39 H 8.155159 8.195956 9.481300 10.612253 10.588799 40 H 5.896992 6.131478 7.471936 8.478044 8.316514 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320583 3.653289 4.737907 5.443983 5.226281 47 H 4.006247 4.726047 5.640882 5.962966 5.409421 48 H 2.663622 3.188243 3.928236 4.239077 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433170 4.951917 4.910491 0.000000 35 H 2.824022 7.117038 4.795807 3.492951 0.000000 36 H 7.843570 8.688675 8.556270 5.241773 5.201964 37 H 9.137485 8.315083 9.275431 5.649700 6.813026 38 H 11.038944 9.057760 10.896021 7.036245 8.940052 39 H 9.446149 7.324216 9.455380 5.024248 8.080820 40 H 7.124813 6.403534 7.536321 2.762076 5.623166 41 H 3.368415 5.283110 4.149023 3.165930 4.518271 42 H 3.389596 8.032554 4.802499 6.928983 6.056091 43 H 2.135099 8.047862 4.125998 6.554352 4.566539 44 H 2.794042 5.150831 2.702175 3.633597 2.572182 45 H 4.099031 4.582079 3.798093 2.546472 3.019069 46 H 4.247928 7.379906 6.214277 2.662283 3.061599 47 H 4.429267 8.570763 6.827300 3.900316 2.516915 48 H 3.068387 7.874462 5.718096 3.756730 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309157 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815023 10.103617 7.350900 5.444924 42 H 11.085365 12.244299 13.926226 11.589040 9.497611 43 H 9.711228 11.158573 13.134056 11.550445 9.235040 44 H 6.035335 7.109095 9.065088 8.302749 6.104965 45 H 4.819070 5.519173 7.341712 6.673102 4.592427 46 H 5.809595 6.874464 8.449166 6.369749 4.033467 47 H 5.372392 6.959682 8.856039 7.531687 5.145079 48 H 6.701136 8.108010 9.919666 8.081812 5.695771 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514084 0.000000 45 H 4.563384 7.190071 6.074725 1.773866 0.000000 46 H 3.492367 6.400427 6.061848 4.762900 4.395575 47 H 4.894386 6.878350 5.989846 4.918714 4.817702 48 H 3.550525 5.137172 4.551639 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213756095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000029 -0.000009 0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1615 1398. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1615 1398. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000179 -0.000000981 -0.000000857 2 9 0.000000047 -0.000000250 -0.000000132 3 9 0.000001001 0.000001361 0.000000530 4 8 0.000000193 0.000000190 0.000000346 5 7 -0.000000390 0.000000289 0.000000278 6 7 -0.000000832 0.000000590 0.000001081 7 7 -0.000001096 0.000000920 0.000001106 8 7 0.000000062 -0.000000367 -0.000000202 9 7 -0.000000195 -0.000000063 0.000000104 10 6 -0.000000764 0.000000335 0.000000922 11 6 -0.000000779 0.000000595 0.000000882 12 6 -0.000000529 -0.000000194 0.000000172 13 6 0.000000078 0.000000165 -0.000000013 14 6 0.000000261 -0.000000196 -0.000000378 15 6 0.000000853 -0.000000129 -0.000000602 16 6 0.000000135 -0.000000588 -0.000000551 17 6 -0.000000147 -0.000001110 -0.000000700 18 6 -0.000000067 -0.000000673 -0.000000556 19 6 -0.000000303 -0.000000285 -0.000000047 20 6 -0.000000178 -0.000000534 -0.000000345 21 6 -0.000000409 -0.000000812 -0.000000450 22 6 -0.000000398 -0.000000706 -0.000000297 23 6 -0.000000239 -0.000000230 -0.000000202 24 6 0.000000047 -0.000000035 -0.000000108 25 6 0.000000152 -0.000000218 -0.000000122 26 6 0.000000234 0.000000388 0.000000096 27 6 0.000000577 0.000000749 0.000000241 28 6 0.000000653 0.000000968 0.000000506 29 6 0.000000624 0.000000858 0.000000252 30 6 0.000000391 0.000000413 0.000000080 31 6 0.000000135 0.000000159 0.000000127 32 1 -0.000000993 0.000000867 0.000001296 33 1 -0.000000580 0.000000425 0.000000799 34 1 0.000000239 0.000000224 -0.000000051 35 1 0.000000148 -0.000000488 -0.000000491 36 1 -0.000000348 -0.000001361 -0.000000851 37 1 -0.000000617 -0.000001098 -0.000000551 38 1 -0.000000657 -0.000000908 -0.000000355 39 1 0.000000245 0.000000265 0.000000076 40 1 0.000000296 0.000000064 -0.000000148 41 1 0.000000599 0.000000912 0.000000335 42 1 0.000000755 0.000001011 0.000000372 43 1 0.000000303 0.000000265 0.000000048 44 1 -0.000000512 -0.000000227 0.000000077 45 1 -0.000000588 -0.000000258 0.000000132 46 1 0.000000913 0.000000054 -0.000000478 47 1 0.000000906 -0.000000388 -0.000000847 48 1 0.000000950 0.000000033 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001361 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000048 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= -9.32D-11 DEPred=-2.32D-11 R= 4.01D+00 Trust test= 4.01D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.68474229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.102940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972967 6.685673 2 9 0 -2.018490 10.802726 2.800188 3 9 0 2.366577 9.395219 -0.054846 4 8 0 1.083377 8.432580 4.455566 5 7 0 1.115330 11.190450 5.099053 6 7 0 2.097014 10.918154 5.982102 7 7 0 2.730050 12.575645 4.579136 8 7 0 -0.484681 7.382120 6.489046 9 7 0 3.758511 4.215865 11.982159 10 6 0 3.039209 11.773538 5.629296 11 6 0 1.511147 12.175289 4.271203 12 6 0 -0.112707 10.433346 5.106643 13 6 0 -0.057032 9.194294 4.172750 14 6 0 -1.349037 8.335053 4.371637 15 6 0 -1.352171 7.108865 3.451824 16 6 0 -1.469124 7.889809 5.802129 17 6 0 -2.181893 7.279904 8.045554 18 6 0 -0.861540 7.036549 7.767930 19 6 0 2.977800 4.698288 11.269391 20 6 0 0.125557 6.445499 8.681324 21 6 0 -0.111895 6.374192 10.061047 22 6 0 0.817386 5.800586 10.912230 23 6 0 2.015282 5.290112 10.393830 24 6 0 2.267856 5.364708 9.018327 25 6 0 1.329321 5.937632 8.175088 26 6 0 0.056487 9.651384 2.723854 27 6 0 1.173932 9.306748 1.963452 28 6 0 1.281482 9.742304 0.651786 29 6 0 0.308410 10.522353 0.047122 30 6 0 -0.810995 10.873871 0.793771 31 6 0 -0.916156 10.437337 2.103753 32 1 0 3.982964 11.823863 6.155270 33 1 0 0.886139 12.564628 3.479443 34 1 0 0.931539 8.013624 5.323169 35 1 0 -2.212459 8.963226 4.133945 36 1 0 -2.731945 7.071861 8.951963 37 1 0 -1.024009 6.787122 10.479759 38 1 0 0.627648 5.752026 11.979097 39 1 0 3.196192 4.971140 8.618308 40 1 0 1.519938 5.990328 7.109036 41 1 0 1.954614 8.701582 2.407151 42 1 0 0.428275 10.844593 -0.981049 43 1 0 -1.604697 11.481726 0.373490 44 1 0 -0.937382 11.088954 4.820663 45 1 0 -0.265813 10.108330 6.137468 46 1 0 -0.463406 6.500619 3.634179 47 1 0 -2.239516 6.496782 3.633176 48 1 0 -1.354677 7.415214 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430684 3.905886 5.599209 2.832127 0.000000 6 N 5.895800 5.203391 6.231912 3.088017 1.348193 7 N 7.617019 5.371828 5.632140 4.460021 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358382 9 N 9.345094 12.691299 13.177734 9.032532 10.149305 10 C 7.181369 5.875939 6.198250 4.045358 2.079052 11 C 6.595164 4.062777 5.212989 3.771585 1.346074 12 C 4.082153 3.014662 5.819409 2.420244 1.442685 13 C 4.030377 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841294 15 C 3.714198 3.809621 5.599396 2.948155 5.045916 16 C 1.736539 4.218831 7.161216 2.936510 4.250641 17 C 1.714008 6.320667 9.527834 4.987852 5.903043 18 C 2.541483 6.340432 8.785208 4.086974 5.318441 19 C 8.186117 11.573870 12.274897 7.997623 9.148225 20 C 3.980877 7.626934 9.489135 4.766858 6.027178 21 C 4.697982 8.715910 10.844386 6.089914 7.023091 22 C 6.071661 9.943280 11.644661 6.977582 7.932996 23 C 6.761598 10.213894 11.231658 6.782811 7.978631 24 C 6.292321 9.306452 9.928606 5.624376 7.115356 25 C 4.977391 7.985394 8.986802 4.485543 6.090967 26 C 5.255757 2.374225 3.622611 2.353468 3.021828 27 C 6.417351 3.623484 2.346008 2.642538 3.658383 28 C 7.585747 4.077983 1.340607 4.027824 4.680056 29 C 7.827121 3.615584 2.348804 4.939849 5.159407 30 C 6.910542 2.342822 3.606040 4.791377 4.727198 31 C 5.590318 1.354131 4.064713 3.680789 3.696747 32 H 7.958648 6.951025 6.861236 4.774662 3.120917 33 H 6.794828 3.464471 4.972730 4.250358 2.136359 34 H 4.125039 4.779874 5.735083 0.975353 3.190020 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051928 6.827095 37 H 4.422244 8.722951 11.369967 6.590866 7.274480 38 H 6.770292 10.805739 12.693011 7.999786 8.783467 39 H 7.118045 9.749401 9.771608 5.811537 7.442778 40 H 4.918925 7.365176 7.976922 3.632641 5.589724 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860999 4.504017 2.591438 5.983624 6.128565 43 H 7.348245 2.553650 4.506439 5.760762 5.460251 44 H 4.157619 2.309338 6.128252 3.357542 2.073989 45 H 3.482600 3.832949 6.766295 2.730796 2.038835 46 H 4.209663 4.649941 5.476899 2.607621 5.160696 47 H 3.466773 4.391340 6.574080 3.932589 5.952672 48 H 4.608274 3.474729 4.879401 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407457 6.399605 0.000000 9 N 9.147783 11.213760 7.629164 0.000000 10 C 1.320563 1.357126 5.695746 9.899227 0.000000 11 C 2.202454 1.319406 5.645939 11.307605 2.083457 12 C 2.425765 3.598468 3.370368 10.045701 3.464658 13 C 3.299297 4.400739 2.971882 10.016486 4.284943 14 C 4.597965 5.887667 2.477622 10.048622 5.715032 15 C 5.727990 6.915276 3.170477 10.356406 6.766445 16 C 4.681944 6.409823 1.303353 8.889252 5.953007 17 C 5.983623 8.011748 2.305145 7.757164 7.300066 18 C 5.197026 7.331405 1.377311 6.860092 6.498359 19 C 8.210843 10.337971 6.484091 1.162016 9.048404 20 C 5.583644 7.822405 2.460840 5.391210 6.796488 21 C 6.493432 8.751344 3.730159 4.830020 7.663081 22 C 7.220326 9.469308 4.874545 3.508034 8.277805 23 C 7.151564 9.348826 5.086615 2.591456 8.110735 24 C 6.331556 8.480427 4.247785 3.510868 7.290653 25 C 5.495829 7.678289 2.867035 4.833140 6.592615 26 C 4.047794 4.375078 4.429344 11.356323 4.673517 27 C 4.426992 4.466430 5.190009 11.531333 4.796116 28 C 5.519057 5.054725 6.539373 12.847356 5.656070 29 C 6.211260 5.533488 7.210301 13.932699 6.339037 30 C 5.947878 5.455641 6.688420 13.798169 6.246261 31 C 4.934771 4.898438 5.362025 12.575458 5.464412 32 H 2.099310 2.149225 6.308751 9.585648 1.081598 33 H 3.231160 2.146963 6.147784 12.257591 3.143788 34 H 3.198252 4.959864 1.940038 8.170490 4.321220 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850759 8.902059 3.348495 7.711343 8.151817 37 H 6.858216 9.078398 4.070711 5.633921 8.056121 38 H 8.050582 10.283059 5.833965 3.487421 9.077126 39 H 6.597328 8.623264 4.888293 3.493156 7.431787 40 H 5.087874 7.157595 2.517930 5.648651 6.159817 41 H 4.208770 4.508567 4.934877 10.726439 4.582082 42 H 7.160697 6.261818 8.283993 14.935705 7.167746 43 H 6.743649 6.137926 7.447229 14.707751 7.019581 44 H 3.253563 3.964674 4.090117 10.980792 4.115315 45 H 2.502580 4.182253 2.757486 9.223706 3.735550 46 H 5.619885 6.927990 2.987936 9.629821 6.637205 47 H 6.623554 7.908476 3.466880 10.530168 7.726162 48 H 6.082403 6.931894 4.177891 11.320035 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200629 4.781519 4.814409 3.912116 4.671194 18 C 6.653074 4.379661 4.269475 3.668592 4.344504 19 C 10.345591 8.967808 8.932334 8.917768 9.256019 20 C 7.362032 5.360786 5.283602 4.931353 5.474614 21 C 8.355195 6.404908 6.529014 6.143687 6.764604 22 C 9.231543 7.485478 7.596213 7.341408 7.878848 23 C 9.227479 7.676948 7.631445 7.540366 7.927109 24 C 8.336174 6.830771 6.599276 6.595195 6.865321 25 C 7.360825 5.630829 5.342895 5.233304 5.556205 26 C 3.298548 2.513518 1.523521 2.534445 2.996441 27 C 3.697021 3.578312 2.531584 3.620624 3.664306 28 C 4.367190 4.718798 3.806458 4.768362 4.659543 29 C 4.692721 5.077796 4.349494 5.121801 5.099159 30 C 4.379334 4.391188 3.847978 4.419978 4.640408 31 C 3.689189 3.108520 2.562030 3.122544 3.617476 32 H 3.127793 4.450581 5.212157 6.616901 7.616002 33 H 1.081251 2.861439 3.567828 4.866347 5.897130 34 H 4.331516 2.644312 1.922165 2.491939 3.088018 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121473 5.739902 5.873735 4.948482 5.670686 37 H 8.602646 6.557118 6.819669 6.309587 7.042946 38 H 10.072265 8.348264 8.559033 8.273619 8.858617 39 H 8.581169 7.288092 6.941288 7.071720 7.207637 40 H 6.804934 5.139603 4.623203 4.606746 4.782817 41 H 3.967114 3.815767 2.721549 3.861044 3.816139 42 H 5.525353 6.125503 5.433292 6.173158 6.064324 43 H 5.038023 5.072265 4.697019 5.094320 5.353673 44 H 2.734469 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042065 4.213963 2.776885 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236133 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573432 8.982761 8.551636 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737009 9.094014 31 C 4.524782 6.846639 6.606908 11.493846 7.764301 32 H 6.732514 7.888358 6.999161 8.828273 7.084302 33 H 5.726785 7.628269 7.211460 11.266660 8.067328 34 H 2.451105 4.200380 3.185383 7.108882 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826414 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674020 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778168 6.913798 42 H 7.638218 10.049854 9.628575 13.940962 10.620976 43 H 6.510788 8.766358 8.659655 13.628461 9.868002 44 H 3.388296 5.143694 5.011399 9.887131 6.131575 45 H 2.546025 3.913074 3.528333 8.131803 4.476684 46 H 2.764295 4.797990 4.187317 8.566607 5.081691 47 H 2.690425 4.481705 4.391623 9.421611 5.574943 48 H 3.434131 5.704595 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038036 7.930077 6.717738 27 C 8.707714 9.617741 9.376167 8.155220 7.068204 28 C 10.090583 11.001329 10.736289 9.493960 8.430770 29 C 10.847239 11.857686 11.719391 10.532010 9.387532 30 C 10.325611 11.435605 11.459814 10.366943 9.134070 31 C 8.970758 10.104152 10.188848 9.147722 7.883566 32 H 7.856326 8.302374 8.032873 7.270444 6.765293 33 H 9.090384 10.050040 10.099618 9.188428 8.134037 34 H 5.120936 6.012336 5.856929 4.738849 3.549847 35 H 6.800442 8.070155 8.399507 7.541866 6.166787 36 H 2.929415 4.249298 5.271600 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262526 9.057894 8.684979 7.412186 6.426469 42 H 11.924939 12.924532 12.757693 11.549923 10.427128 43 H 11.052788 12.215027 12.322643 11.275982 10.010513 44 H 7.097326 8.255497 8.567670 7.788512 6.551811 45 H 5.418667 6.521375 6.821674 6.100883 4.908265 46 H 6.437715 7.422971 7.300828 6.143218 4.914333 47 H 6.771952 7.925527 8.078725 7.113216 5.803293 48 H 7.827887 8.929389 8.929055 7.816105 6.534946 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638960 6.474506 7.246084 7.254667 33 H 3.121895 3.604835 4.014655 4.035528 3.598855 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598531 10.022268 9.203338 37 H 8.338197 9.149150 10.518434 11.160968 10.515001 38 H 10.059361 10.641787 12.027377 12.854181 12.386061 39 H 8.155183 8.195983 9.481328 10.612279 10.588822 40 H 5.897020 6.131509 7.471965 8.478071 8.316539 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320588 3.653295 4.737914 5.443990 5.226287 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188238 3.928231 4.239075 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506813 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951919 4.910501 0.000000 35 H 2.824019 7.117039 4.795808 3.492953 0.000000 36 H 7.843564 8.688672 8.556255 5.241773 5.201964 37 H 9.137460 8.315031 9.275379 5.649682 6.813017 38 H 11.038926 9.057721 10.895985 7.036232 8.940046 39 H 9.446170 7.324300 9.455439 5.024271 8.080826 40 H 7.124837 6.403616 7.536383 2.762112 5.623173 41 H 3.368415 5.283108 4.149045 3.165932 4.518271 42 H 3.389596 8.032548 4.802515 6.928985 6.056087 43 H 2.135099 8.047856 4.126001 6.554353 4.566534 44 H 2.794039 5.150831 2.702168 3.633598 2.572182 45 H 4.099029 4.582082 3.798090 2.546473 3.019071 46 H 4.247934 7.379907 6.214292 2.662282 3.061599 47 H 4.429265 8.570764 6.827306 3.900317 2.516913 48 H 3.068388 7.874456 5.718105 3.756726 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309173 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298186 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815007 10.103607 7.350931 5.444958 42 H 11.085362 12.244278 13.926213 11.589067 9.497637 43 H 9.711221 11.158547 13.134038 11.550466 9.235062 44 H 6.035324 7.109053 9.065059 8.302782 6.105003 45 H 4.819060 5.519128 7.341682 6.673137 4.592471 46 H 5.809597 6.874469 8.449168 6.369733 4.033445 47 H 5.372402 6.959702 8.856054 7.531669 5.145055 48 H 6.701142 8.108013 9.919668 8.081800 5.695757 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492372 6.400433 6.061854 4.762901 4.395574 47 H 4.894385 6.878346 5.989842 4.918712 4.817702 48 H 3.550517 5.137170 4.551642 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211602289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000018 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2515 513. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000001121 -0.000000713 2 9 -0.000000112 -0.000000180 -0.000000154 3 9 0.000000895 0.000001398 0.000000601 4 8 0.000000265 0.000000456 0.000000006 5 7 -0.000000881 0.000000249 0.000000819 6 7 -0.000000643 0.000000207 0.000000497 7 7 -0.000000764 0.000000692 0.000001242 8 7 0.000000121 -0.000000372 -0.000000503 9 7 -0.000000310 -0.000000110 0.000000035 10 6 -0.000000966 0.000000961 0.000001108 11 6 -0.000000537 0.000000375 0.000000710 12 6 -0.000000370 0.000000027 0.000000231 13 6 0.000000123 0.000000046 0.000000047 14 6 0.000000297 -0.000000331 -0.000000388 15 6 0.000000767 -0.000000135 -0.000000558 16 6 0.000000064 -0.000000479 -0.000000454 17 6 -0.000000334 -0.000001029 -0.000000723 18 6 -0.000000163 -0.000000644 -0.000000425 19 6 -0.000000173 -0.000000138 -0.000000001 20 6 -0.000000110 -0.000000566 -0.000000349 21 6 -0.000000422 -0.000000831 -0.000000388 22 6 -0.000000481 -0.000000716 -0.000000327 23 6 -0.000000171 -0.000000370 -0.000000080 24 6 0.000000107 -0.000000038 -0.000000036 25 6 0.000000077 -0.000000112 -0.000000236 26 6 0.000000321 0.000000324 0.000000138 27 6 0.000000519 0.000000761 0.000000324 28 6 0.000000734 0.000001007 0.000000284 29 6 0.000000627 0.000000794 0.000000348 30 6 0.000000384 0.000000407 0.000000124 31 6 0.000000283 0.000000203 -0.000000064 32 1 -0.000001064 0.000000844 0.000001263 33 1 -0.000000697 0.000000461 0.000000677 34 1 0.000000119 0.000000145 0.000000121 35 1 0.000000177 -0.000000457 -0.000000463 36 1 -0.000000360 -0.000001331 -0.000000909 37 1 -0.000000608 -0.000001149 -0.000000561 38 1 -0.000000662 -0.000000935 -0.000000369 39 1 0.000000284 0.000000276 0.000000058 40 1 0.000000334 0.000000066 -0.000000145 41 1 0.000000614 0.000000879 0.000000404 42 1 0.000000765 0.000001008 0.000000387 43 1 0.000000307 0.000000270 0.000000036 44 1 -0.000000562 -0.000000238 0.000000144 45 1 -0.000000554 -0.000000266 0.000000123 46 1 0.000000932 0.000000078 -0.000000480 47 1 0.000000936 -0.000000403 -0.000000866 48 1 0.000000940 0.000000017 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001398 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000042 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= 8.78D-11 DEPred=-1.10D-11 R=-7.96D+00 Trust test=-7.96D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.99507444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -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 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.326893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972964 6.685676 2 9 0 -2.018490 10.802731 2.800187 3 9 0 2.366573 9.395209 -0.054846 4 8 0 1.083373 8.432579 4.455566 5 7 0 1.115337 11.190447 5.099051 6 7 0 2.097017 10.918150 5.982103 7 7 0 2.730066 12.575628 4.579127 8 7 0 -0.484684 7.382126 6.489049 9 7 0 3.758518 4.215874 11.982157 10 6 0 3.039217 11.773528 5.629295 11 6 0 1.511162 12.175276 4.271194 12 6 0 -0.112704 10.433349 5.106643 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349042 8.335059 4.371641 15 6 0 -1.352183 7.108871 3.451827 16 6 0 -1.469128 7.889814 5.802133 17 6 0 -2.181897 7.279900 8.045555 18 6 0 -0.861543 7.036550 7.767932 19 6 0 2.977806 4.698297 11.269390 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111911 6.374159 10.061044 22 6 0 0.817373 5.800555 10.912226 23 6 0 2.015286 5.290119 10.393830 24 6 0 2.267874 5.364749 9.018331 25 6 0 1.329336 5.937670 8.175093 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173928 9.306743 1.963452 28 6 0 1.281479 9.742297 0.651786 29 6 0 0.308410 10.522349 0.047122 30 6 0 -0.810994 10.873871 0.793770 31 6 0 -0.916156 10.437339 2.103753 32 1 0 3.982970 11.823851 6.155272 33 1 0 0.886159 12.564612 3.479428 34 1 0 0.931534 8.013624 5.323169 35 1 0 -2.212462 8.963236 4.133951 36 1 0 -2.731950 7.071854 8.951963 37 1 0 -1.024039 6.787059 10.479755 38 1 0 0.627622 5.751968 11.979090 39 1 0 3.196223 4.971210 8.618315 40 1 0 1.519965 5.990391 7.109045 41 1 0 1.954609 8.701576 2.407152 42 1 0 0.428276 10.844588 -0.981050 43 1 0 -1.604693 11.481728 0.373488 44 1 0 -0.937377 11.088960 4.820664 45 1 0 -0.265810 10.108334 6.137468 46 1 0 -0.463417 6.500624 3.634178 47 1 0 -2.239527 6.496789 3.633184 48 1 0 -1.354694 7.415220 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430693 3.905889 5.599207 2.832125 0.000000 6 N 5.895807 5.203395 6.231915 3.088018 1.348193 7 N 7.617029 5.371832 5.632131 4.460014 2.190068 8 N 2.554161 5.259354 7.416517 2.774402 4.358379 9 N 9.345096 12.691300 13.177726 9.032528 10.149296 10 C 7.181376 5.875943 6.198250 4.045357 2.079053 11 C 6.595175 4.062780 5.212976 3.771575 1.346074 12 C 4.082163 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714193 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320675 9.527833 4.987853 5.903051 18 C 2.541483 6.340437 8.785206 4.086974 5.318443 19 C 8.186118 11.573871 12.274889 7.997620 9.148217 20 C 3.980877 7.626937 9.489131 4.766857 6.027177 21 C 4.697982 8.715925 10.844392 6.089924 7.023114 22 C 6.071661 9.943293 11.644665 6.977590 7.933014 23 C 6.761599 10.213895 11.231651 6.782808 7.978625 24 C 6.292323 9.306443 9.928589 5.624362 7.115325 25 C 4.977393 7.985385 8.986786 4.485526 6.090935 26 C 5.255761 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642536 3.658381 28 C 7.585749 4.077983 1.340607 4.027823 4.680055 29 C 7.827125 3.615584 2.348804 4.939847 5.159407 30 C 6.910549 2.342822 3.606040 4.791376 4.727199 31 C 5.590324 1.354131 4.064713 3.680789 3.696748 32 H 7.958654 6.951029 6.861239 4.774662 3.120917 33 H 6.794841 3.464474 4.972709 4.250346 2.136359 34 H 4.125039 4.779874 5.735081 0.975353 3.190018 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229995 10.607333 6.051929 6.827104 37 H 4.422244 8.722977 11.369983 6.590885 7.274526 38 H 6.770292 10.805757 12.693020 7.999799 8.783499 39 H 7.118047 9.749384 9.771581 5.811513 7.442728 40 H 4.918928 7.365157 7.976895 3.632608 5.589667 41 H 6.558009 4.511634 2.590806 2.242189 3.761007 42 H 8.861003 4.504017 2.591438 5.983623 6.128565 43 H 7.348252 2.553650 4.506439 5.760762 5.460252 44 H 4.157631 2.309342 6.128252 3.357542 2.073989 45 H 3.482610 3.832952 6.766294 2.730795 2.038834 46 H 4.209659 4.649938 5.476893 2.607621 5.160693 47 H 3.466763 4.391342 6.574082 3.932589 5.952672 48 H 4.608268 3.474725 4.879406 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407453 6.399600 0.000000 9 N 9.147772 11.213743 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899211 0.000000 11 C 2.202454 1.319406 5.645934 11.307592 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299298 4.400736 2.971881 10.016484 4.284943 14 C 4.597964 5.887665 2.477623 10.048623 5.715032 15 C 5.727991 6.915272 3.170479 10.356410 6.766446 16 C 4.681943 6.409822 1.303353 8.889253 5.953006 17 C 5.983628 8.011756 2.305145 7.757166 7.300071 18 C 5.197026 7.331406 1.377311 6.860092 6.498358 19 C 8.210831 10.337955 6.484091 1.162016 9.048388 20 C 5.583641 7.822401 2.460840 5.391210 6.796483 21 C 6.493456 8.751369 3.730162 4.830019 7.663106 22 C 7.220345 9.469326 4.874548 3.508034 8.277823 23 C 7.151555 9.348814 5.086616 2.591456 8.110723 24 C 6.331519 8.480384 4.247783 3.510869 7.290609 25 C 5.495791 7.678248 2.867031 4.833140 6.592573 26 C 4.047797 4.375075 4.429343 11.356319 4.673519 27 C 4.426995 4.466423 5.190007 11.531327 4.796117 28 C 5.519059 5.054719 6.539372 12.847350 5.656071 29 C 6.211262 5.533484 7.210300 13.932693 6.339039 30 C 5.947881 5.455640 6.688420 13.798165 6.246264 31 C 4.934774 4.898438 5.362026 12.575456 5.464415 32 H 2.099310 2.149225 6.308745 9.585629 1.081598 33 H 3.231160 2.146964 6.147779 12.257580 3.143788 34 H 3.198252 4.959858 1.940036 8.170487 4.321218 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850765 8.902069 3.348495 7.711347 8.151824 37 H 6.858263 9.078449 4.070717 5.633920 8.056171 38 H 8.050615 10.283095 5.833969 3.487421 9.077162 39 H 6.597269 8.623196 4.888289 3.493157 7.431717 40 H 5.087808 7.157525 2.517924 5.648651 6.159745 41 H 4.208771 4.508557 4.934874 10.726431 4.582082 42 H 7.160699 6.261814 8.283992 14.935699 7.167748 43 H 6.743652 6.137928 7.447230 14.707749 7.019584 44 H 3.253562 3.964676 4.090117 10.980789 4.115315 45 H 2.502577 4.182253 2.757485 9.223703 3.735548 46 H 5.619886 6.927982 2.987941 9.629828 6.637203 47 H 6.623554 7.908473 3.466881 10.530170 7.726162 48 H 6.082407 6.931892 4.177893 11.320040 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200638 4.781527 4.814412 3.912116 4.671190 18 C 6.653076 4.379665 4.269476 3.668593 4.344504 19 C 10.345579 8.967804 8.932331 8.917769 9.256023 20 C 7.362030 5.360788 5.283602 4.931353 5.474616 21 C 8.355219 6.404929 6.529026 6.143691 6.764601 22 C 9.231561 7.485494 7.596222 7.341411 7.878846 23 C 9.227470 7.676946 7.631443 7.540366 7.927112 24 C 8.336138 6.830751 6.599263 6.595192 6.865329 25 C 7.360789 5.630807 5.342881 5.233301 5.556213 26 C 3.298542 2.513518 1.523521 2.534446 2.996441 27 C 3.697009 3.578311 2.531584 3.620625 3.664306 28 C 4.367179 4.718798 3.806458 4.768363 4.659543 29 C 4.692714 5.077796 4.349494 5.121802 5.099159 30 C 4.379331 4.391189 3.847979 4.419980 4.640407 31 C 3.689187 3.108521 2.562031 3.122545 3.617475 32 H 3.127792 4.450581 5.212158 6.616901 7.616003 33 H 1.081251 2.861440 3.567820 4.866343 5.897122 34 H 4.331509 2.644311 1.922164 2.491938 3.088019 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121485 5.739911 5.873738 4.948482 5.670681 37 H 8.602695 6.557156 6.819691 6.309595 7.042940 38 H 10.072298 8.348289 8.559048 8.273623 8.858613 39 H 8.581110 7.288058 6.941266 7.071715 7.207648 40 H 6.804871 5.139561 4.623176 4.606740 4.782831 41 H 3.967101 3.815766 2.721547 3.861044 3.816140 42 H 5.525345 6.125503 5.433292 6.173160 6.064323 43 H 5.038023 5.072266 4.697020 5.094321 5.353672 44 H 2.734473 1.091648 2.187360 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170089 46 H 6.042055 4.213962 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556592 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756627 29 C 6.573434 8.982764 8.551637 12.922251 9.550057 30 C 5.866978 8.208799 7.960309 12.737006 9.094015 31 C 4.524784 6.846644 6.606911 11.493844 7.764302 32 H 6.732512 7.888362 6.999159 8.828254 7.084296 33 H 5.726785 7.628280 7.211463 11.266650 8.067327 34 H 2.451104 4.200380 3.185382 7.108879 3.792864 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593830 2.150249 41 H 4.889460 7.136065 6.280205 9.778161 6.913794 42 H 7.638220 10.049856 9.628576 13.940957 10.620975 43 H 6.510791 8.766364 8.659658 13.628460 9.868004 44 H 3.388300 5.143704 5.011404 9.887128 6.131577 45 H 2.546026 3.913083 3.528338 8.131800 4.476686 46 H 2.764296 4.797989 4.187319 8.566613 5.081695 47 H 2.690423 4.481697 4.391620 9.421613 5.574942 48 H 3.434131 5.704591 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080598 9.038034 7.930064 6.717724 27 C 8.707722 9.617746 9.376163 8.155204 7.068189 28 C 10.090591 11.001335 10.736284 9.493945 8.430755 29 C 10.847248 11.857693 11.719387 10.531996 9.387518 30 C 10.325623 11.435614 11.459812 10.366931 9.134058 31 C 8.970771 10.104162 10.188847 9.147711 7.883555 32 H 7.856351 8.302392 8.032858 7.270396 6.765248 33 H 9.090408 10.050059 10.099610 9.188395 8.134004 34 H 5.120945 6.012343 5.856927 4.738836 3.549831 35 H 6.800446 8.070158 8.399507 7.541862 6.166783 36 H 2.929411 4.249297 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057898 8.684972 7.412168 6.426452 42 H 11.924948 12.924538 12.757689 11.549908 10.427114 43 H 11.052801 12.215037 12.322643 11.275971 10.010502 44 H 7.097346 8.255513 8.567669 7.788494 6.551791 45 H 5.418689 6.521392 6.821672 6.100863 4.908242 46 H 6.437714 7.422972 7.300835 6.143230 4.914346 47 H 6.771941 7.925518 8.078726 7.113227 5.803304 48 H 7.827886 8.929390 8.929060 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638963 6.474510 7.246089 7.254671 33 H 3.121883 3.604817 4.014636 4.035512 3.598846 34 H 3.194434 3.608131 4.993255 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048545 4.095296 36 H 7.295113 8.312033 9.598533 10.022271 9.203343 37 H 8.338218 9.149168 10.518452 11.160988 10.515024 38 H 10.059375 10.641799 12.027389 12.854194 12.386076 39 H 8.155161 8.195958 9.481303 10.612255 10.588800 40 H 5.896994 6.131481 7.471939 8.478046 8.316516 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320583 3.653290 4.737908 5.443984 5.226281 47 H 4.006247 4.726047 5.640881 5.962966 5.409420 48 H 2.663621 3.188242 3.928235 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506817 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433170 4.951918 4.910492 0.000000 35 H 2.824021 7.117039 4.795807 3.492951 0.000000 36 H 7.843570 8.688677 8.556269 5.241774 5.201964 37 H 9.137483 8.315081 9.275427 5.649699 6.813026 38 H 11.038942 9.057758 10.896018 7.036244 8.940051 39 H 9.446150 7.324223 9.455385 5.024250 8.080820 40 H 7.124815 6.403540 7.536325 2.762078 5.623166 41 H 3.368415 5.283110 4.149025 3.165930 4.518271 42 H 3.389596 8.032553 4.802500 6.928983 6.056090 43 H 2.135099 8.047861 4.125997 6.554353 4.566538 44 H 2.794041 5.150831 2.702174 3.633597 2.572182 45 H 4.099031 4.582079 3.798093 2.546472 3.019070 46 H 4.247929 7.379907 6.214278 2.662283 3.061599 47 H 4.429267 8.570764 6.827300 3.900316 2.516915 48 H 3.068387 7.874461 5.718096 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309159 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815023 10.103617 7.350903 5.444927 42 H 11.085365 12.244297 13.926225 11.589043 9.497613 43 H 9.711227 11.158571 13.134054 11.550446 9.235042 44 H 6.035335 7.109091 9.065085 8.302751 6.104967 45 H 4.819070 5.519170 7.341709 6.673104 4.592429 46 H 5.809595 6.874465 8.449166 6.369748 4.033466 47 H 5.372392 6.959684 8.856041 7.531686 5.145078 48 H 6.701136 8.108010 9.919667 8.081811 5.695770 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514084 0.000000 45 H 4.563385 7.190071 6.074725 1.773867 0.000000 46 H 3.492367 6.400427 6.061848 4.762900 4.395575 47 H 4.894386 6.878349 5.989845 4.918713 4.817702 48 H 3.550523 5.137172 4.551639 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213551726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1100 308. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000161 -0.000001011 -0.000000826 2 9 0.000000005 -0.000000230 -0.000000129 3 9 0.000000978 0.000001369 0.000000547 4 8 0.000000210 0.000000245 0.000000272 5 7 -0.000000436 0.000000183 0.000000285 6 7 -0.000000807 0.000000560 0.000001051 7 7 -0.000000976 0.000000710 0.000001080 8 7 0.000000105 -0.000000373 -0.000000241 9 7 -0.000000235 -0.000000062 0.000000074 10 6 -0.000000801 0.000000532 0.000000951 11 6 -0.000000830 0.000000736 0.000000955 12 6 -0.000000472 -0.000000166 0.000000150 13 6 0.000000068 0.000000116 0.000000002 14 6 0.000000280 -0.000000224 -0.000000387 15 6 0.000000822 -0.000000135 -0.000000593 16 6 0.000000097 -0.000000564 -0.000000521 17 6 -0.000000162 -0.000001074 -0.000000733 18 6 -0.000000089 -0.000000701 -0.000000497 19 6 -0.000000048 -0.000000399 0.000000172 20 6 -0.000000154 -0.000000540 -0.000000339 21 6 -0.000000453 -0.000000777 -0.000000531 22 6 -0.000000583 -0.000000624 -0.000000244 23 6 -0.000000278 -0.000000229 -0.000000226 24 6 0.000000075 -0.000000022 -0.000000295 25 6 0.000000059 -0.000000159 -0.000000173 26 6 0.000000247 0.000000375 0.000000105 27 6 0.000000566 0.000000754 0.000000258 28 6 0.000000673 0.000000976 0.000000464 29 6 0.000000630 0.000000844 0.000000273 30 6 0.000000389 0.000000414 0.000000083 31 6 0.000000176 0.000000153 0.000000084 32 1 -0.000001002 0.000000849 0.000001298 33 1 -0.000000616 0.000000438 0.000000777 34 1 0.000000203 0.000000215 -0.000000015 35 1 0.000000154 -0.000000481 -0.000000486 36 1 -0.000000340 -0.000001350 -0.000000866 37 1 -0.000000593 -0.000001102 -0.000000547 38 1 -0.000000638 -0.000000909 -0.000000302 39 1 0.000000290 0.000000225 0.000000072 40 1 0.000000301 0.000000040 -0.000000127 41 1 0.000000600 0.000000906 0.000000350 42 1 0.000000756 0.000001011 0.000000373 43 1 0.000000298 0.000000268 0.000000045 44 1 -0.000000523 -0.000000228 0.000000089 45 1 -0.000000572 -0.000000256 0.000000127 46 1 0.000000920 0.000000057 -0.000000477 47 1 0.000000915 -0.000000392 -0.000000854 48 1 0.000000950 0.000000029 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000054 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -2.32D-11 DEPred=-9.33D-12 R= 2.49D+00 Trust test= 2.49D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-5.56884227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 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0.01295 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.993205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972969 6.685673 2 9 0 -2.018491 10.802722 2.800187 3 9 0 2.366580 9.395226 -0.054844 4 8 0 1.083379 8.432580 4.455567 5 7 0 1.115327 11.190452 5.099054 6 7 0 2.097012 10.918155 5.982101 7 7 0 2.730042 12.575652 4.579139 8 7 0 -0.484680 7.382117 6.489044 9 7 0 3.758509 4.215859 11.982159 10 6 0 3.039205 11.773543 5.629297 11 6 0 1.511139 12.175295 4.271208 12 6 0 -0.112709 10.433345 5.106643 13 6 0 -0.057031 9.194294 4.172750 14 6 0 -1.349036 8.335050 4.371635 15 6 0 -1.352166 7.108862 3.451823 16 6 0 -1.469123 7.889807 5.802127 17 6 0 -2.181891 7.279907 8.045554 18 6 0 -0.861538 7.036549 7.767929 19 6 0 2.977798 4.698283 11.269391 20 6 0 0.125557 6.445498 8.681323 21 6 0 -0.111886 6.374209 10.061049 22 6 0 0.817394 5.800602 10.912232 23 6 0 2.015280 5.290109 10.393830 24 6 0 2.267847 5.364688 9.018323 25 6 0 1.329313 5.937613 8.175085 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173934 9.306751 1.963452 28 6 0 1.281484 9.742307 0.651787 29 6 0 0.308411 10.522356 0.047123 30 6 0 -0.810995 10.873871 0.793771 31 6 0 -0.916156 10.437336 2.103753 32 1 0 3.982960 11.823868 6.155270 33 1 0 0.886129 12.564635 3.479450 34 1 0 0.931541 8.013624 5.323169 35 1 0 -2.212458 8.963222 4.133942 36 1 0 -2.731942 7.071864 8.951964 37 1 0 -1.023993 6.787155 10.479762 38 1 0 0.627662 5.752055 11.979101 39 1 0 3.196176 4.971105 8.618303 40 1 0 1.519923 5.990296 7.109031 41 1 0 1.954618 8.701587 2.407152 42 1 0 0.428277 10.844596 -0.981048 43 1 0 -1.604697 11.481724 0.373490 44 1 0 -0.937385 11.088952 4.820663 45 1 0 -0.265816 10.108328 6.137468 46 1 0 -0.463401 6.500616 3.634180 47 1 0 -2.239511 6.496779 3.633173 48 1 0 -1.354670 7.415210 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898396 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641966 4.240218 4.787180 0.000000 5 N 5.430679 3.905885 5.599209 2.832128 0.000000 6 N 5.895797 5.203390 6.231909 3.088016 1.348193 7 N 7.617014 5.371827 5.632142 4.460024 2.190068 8 N 2.554162 5.259352 7.416520 2.774403 4.358383 9 N 9.345094 12.691300 13.177736 9.032533 10.149309 10 C 7.181365 5.875938 6.198247 4.045359 2.079052 11 C 6.595158 4.062776 5.212993 3.771589 1.346074 12 C 4.082149 3.014662 5.819409 2.420245 1.442685 13 C 4.030375 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714201 3.809622 5.599397 2.948154 5.045916 16 C 1.736539 4.218830 7.161216 2.936510 4.250640 17 C 1.714008 6.320665 9.527834 4.987851 5.903039 18 C 2.541483 6.340431 8.785208 4.086973 5.318439 19 C 8.186117 11.573871 12.274899 7.997625 9.148229 20 C 3.980876 7.626933 9.489135 4.766858 6.027178 21 C 4.697982 8.715904 10.844382 6.089908 7.023078 22 C 6.071661 9.943275 11.644658 6.977578 7.932987 23 C 6.761597 10.213894 11.231659 6.782812 7.978634 24 C 6.292320 9.306457 9.928613 5.624383 7.115371 25 C 4.977390 7.985399 8.986809 4.485550 6.090982 26 C 5.255756 2.374225 3.622611 2.353468 3.021827 27 C 6.417351 3.623484 2.346008 2.642538 3.658382 28 C 7.585746 4.077983 1.340607 4.027824 4.680055 29 C 7.827120 3.615584 2.348804 4.939849 5.159406 30 C 6.910541 2.342822 3.606040 4.791377 4.727198 31 C 5.590316 1.354131 4.064713 3.680789 3.696746 32 H 7.958645 6.951024 6.861231 4.774661 3.120917 33 H 6.794822 3.464471 4.972738 4.250363 2.136359 34 H 4.125039 4.779874 5.735083 0.975352 3.190021 35 H 2.837851 2.280414 6.220944 3.353738 4.118998 36 H 2.449671 7.229984 10.607334 6.051927 6.827090 37 H 4.422245 8.722940 11.369958 6.590855 7.274457 38 H 6.770293 10.805731 12.693004 7.999779 8.783451 39 H 7.118044 9.749409 9.771620 5.811549 7.442803 40 H 4.918923 7.365186 7.976934 3.632657 5.589752 41 H 6.558010 4.511634 2.590805 2.242192 3.761010 42 H 8.860998 4.504017 2.591438 5.983624 6.128564 43 H 7.348243 2.553650 4.506439 5.760762 5.460250 44 H 4.157614 2.309338 6.128251 3.357542 2.073989 45 H 3.482594 3.832949 6.766295 2.730796 2.038835 46 H 4.209665 4.649942 5.476902 2.607621 5.160697 47 H 3.466778 4.391340 6.574081 3.932589 5.952672 48 H 4.608278 3.474730 4.879401 3.345544 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407459 6.399608 0.000000 9 N 9.147788 11.213767 7.629165 0.000000 10 C 1.320563 1.357126 5.695749 9.899234 0.000000 11 C 2.202454 1.319406 5.645941 11.307611 2.083457 12 C 2.425765 3.598468 3.370369 10.045704 3.464658 13 C 3.299296 4.400740 2.971882 10.016487 4.284942 14 C 4.597964 5.887668 2.477622 10.048622 5.715033 15 C 5.727989 6.915277 3.170476 10.356404 6.766445 16 C 4.681944 6.409823 1.303353 8.889253 5.953007 17 C 5.983620 8.011744 2.305145 7.757164 7.300062 18 C 5.197025 7.331405 1.377311 6.860092 6.498358 19 C 8.210848 10.337978 6.484091 1.162016 9.048411 20 C 5.583645 7.822406 2.460840 5.391210 6.796489 21 C 6.493419 8.751330 3.730157 4.830020 7.663068 22 C 7.220316 9.469297 4.874544 3.508035 8.277794 23 C 7.151568 9.348831 5.086615 2.591457 8.110741 24 C 6.331574 8.480448 4.247786 3.510869 7.290674 25 C 5.495847 7.678309 2.867036 4.833140 6.592636 26 C 4.047792 4.375079 4.429344 11.356324 4.673516 27 C 4.426990 4.466431 5.190009 11.531335 4.796114 28 C 5.519054 5.054726 6.539374 12.847358 5.656068 29 C 6.211257 5.533488 7.210301 13.932701 6.339035 30 C 5.947876 5.455640 6.688420 13.798170 6.246259 31 C 4.934770 4.898438 5.362025 12.575459 5.464411 32 H 2.099310 2.149225 6.308753 9.585657 1.081598 33 H 3.231160 2.146963 6.147786 12.257597 3.143788 34 H 3.198252 4.959867 1.940039 8.170491 4.321221 35 H 5.080254 6.138090 3.321387 10.944606 6.141168 36 H 6.850755 8.902053 3.348495 7.711342 8.151812 37 H 6.858191 9.078371 4.070708 5.633922 8.056094 38 H 8.050564 10.283040 5.833964 3.487421 9.077107 39 H 6.597358 8.623298 4.888295 3.493156 7.431821 40 H 5.087907 7.157630 2.517933 5.648652 6.159852 41 H 4.208767 4.508569 4.934878 10.726441 4.582080 42 H 7.160694 6.261818 8.283993 14.935707 7.167743 43 H 6.743648 6.137925 7.447229 14.707752 7.019579 44 H 3.253563 3.964673 4.090117 10.980794 4.115315 45 H 2.502581 4.182253 2.757487 9.223708 3.735551 46 H 5.619884 6.927993 2.987933 9.629818 6.637205 47 H 6.623554 7.908477 3.466880 10.530166 7.726163 48 H 6.082401 6.931895 4.177889 11.320032 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876960 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200624 4.781515 4.814407 3.912116 4.671196 18 C 6.653073 4.379659 4.269474 3.668592 4.344504 19 C 10.345596 8.967810 8.932335 8.917768 9.256017 20 C 7.362033 5.360786 5.283601 4.931352 5.474613 21 C 8.355182 6.404898 6.529008 6.143685 6.764605 22 C 9.231533 7.485470 7.596208 7.341407 7.878848 23 C 9.227483 7.676949 7.631446 7.540366 7.927107 24 C 8.336192 6.830781 6.599282 6.595196 6.865317 25 C 7.360842 5.630840 5.342902 5.233305 5.556200 26 C 3.298551 2.513518 1.523521 2.534446 2.996442 27 C 3.697025 3.578312 2.531584 3.620625 3.664307 28 C 4.367193 4.718798 3.806458 4.768362 4.659544 29 C 4.692724 5.077796 4.349494 5.121801 5.099160 30 C 4.379335 4.391188 3.847978 4.419978 4.640409 31 C 3.689190 3.108519 2.562030 3.122544 3.617476 32 H 3.127793 4.450581 5.212156 6.616901 7.616001 33 H 1.081251 2.861439 3.567831 4.866348 5.897134 34 H 4.331519 2.644312 1.922165 2.491939 3.088017 35 H 4.919495 2.741597 2.168124 1.093890 2.155003 36 H 8.121467 5.739898 5.873733 4.948483 5.670688 37 H 8.602622 6.557099 6.819657 6.309583 7.042948 38 H 10.072247 8.348251 8.559026 8.273617 8.858619 39 H 8.581197 7.288109 6.941298 7.071723 7.207631 40 H 6.804964 5.139623 4.623217 4.606749 4.782809 41 H 3.967119 3.815767 2.721549 3.861045 3.816140 42 H 5.525355 6.125503 5.433292 6.173159 6.064325 43 H 5.038024 5.072265 4.697019 5.094319 5.353674 44 H 2.734467 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042069 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861906 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609107 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501814 3.716849 1.401822 22 C 5.975459 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761261 2.484605 3.718625 1.401161 26 C 3.860882 6.241373 5.755243 10.300168 6.765642 27 C 4.871232 7.236133 6.556593 10.540037 7.376696 28 C 6.125651 8.527965 7.909055 11.876581 8.756630 29 C 6.573432 8.982760 8.551636 12.922257 9.550058 30 C 5.866975 8.208793 7.960306 12.737010 9.094014 31 C 4.524782 6.846637 6.606907 11.493847 7.764300 32 H 6.732514 7.888355 6.999161 8.828281 7.084304 33 H 5.726784 7.628264 7.211459 11.266665 8.067329 34 H 2.451106 4.200379 3.185383 7.108883 3.792866 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826411 2.740237 2.728118 4.582710 2.161614 38 H 6.864510 5.069587 4.647754 2.671566 3.407097 39 H 6.181802 5.880664 4.631872 2.674021 3.406832 40 H 3.774988 4.030335 2.683310 4.593832 2.150248 41 H 4.889462 7.136067 6.280208 9.778170 6.913799 42 H 7.638218 10.049853 9.628575 13.940964 10.620976 43 H 6.510788 8.766356 8.659654 13.628463 9.868001 44 H 3.388295 5.143690 5.011397 9.887133 6.131574 45 H 2.546024 3.913069 3.528331 8.131805 4.476684 46 H 2.764294 4.797992 4.187316 8.566604 5.081689 47 H 2.690426 4.481709 4.391625 9.421609 5.574944 48 H 3.434131 5.704597 5.400960 10.235579 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037577 9.080586 9.038037 7.930083 6.717744 27 C 8.707709 9.617737 9.376168 8.155226 7.068211 28 C 10.090579 11.001325 10.736290 9.493967 8.430777 29 C 10.847234 11.857682 11.719392 10.532016 9.387538 30 C 10.325606 11.435600 11.459814 10.366949 9.134076 31 C 8.970753 10.104148 10.188848 9.147728 7.883572 32 H 7.856313 8.302363 8.032880 7.270467 6.765315 33 H 9.090371 10.050031 10.099622 9.188444 8.134053 34 H 5.120931 6.012331 5.856930 4.738855 3.549855 35 H 6.800440 8.070154 8.399507 7.541867 6.166788 36 H 2.929417 4.249300 5.271598 5.283630 4.287640 37 H 1.085257 2.133313 3.389058 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262521 9.057890 8.684980 7.412192 6.426477 42 H 11.924934 12.924528 12.757694 11.549929 10.427134 43 H 11.052782 12.215022 12.322644 11.275987 10.010518 44 H 7.097316 8.255490 8.567672 7.788521 6.551820 45 H 5.418656 6.521367 6.821675 6.100894 4.908277 46 H 6.437716 7.422971 7.300825 6.143212 4.914327 47 H 6.771957 7.925531 8.078724 7.113210 5.803286 48 H 7.827888 8.929389 8.929053 7.816101 6.534942 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649024 5.638957 6.474503 7.246081 7.254664 33 H 3.121900 3.604842 4.014662 4.035533 3.598858 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758628 4.036916 4.993997 5.048541 4.095292 36 H 7.295109 8.312033 9.598531 10.022267 9.203337 37 H 8.338186 9.149141 10.518424 11.160958 10.514991 38 H 10.059354 10.641781 12.027370 12.854174 12.386054 39 H 8.155193 8.195994 9.481339 10.612290 10.588832 40 H 5.897032 6.131522 7.471977 8.478082 8.316549 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965855 4.034611 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320590 3.653298 4.737917 5.443993 5.226289 47 H 4.006246 4.726046 5.640880 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109047 4.159219 0.000000 34 H 4.433170 4.951919 4.910505 0.000000 35 H 2.824018 7.117040 4.795808 3.492953 0.000000 36 H 7.843563 8.688668 8.556249 5.241773 5.201964 37 H 9.137449 8.315004 9.275355 5.649672 6.813013 38 H 11.038919 9.057701 10.895968 7.036226 8.940044 39 H 9.446180 7.324338 9.455465 5.024281 8.080829 40 H 7.124848 6.403653 7.536411 2.762129 5.623176 41 H 3.368415 5.283105 4.149052 3.165933 4.518271 42 H 3.389596 8.032545 4.802521 6.928985 6.056086 43 H 2.135099 8.047853 4.126003 6.554353 4.566534 44 H 2.794038 5.150832 2.702165 3.633598 2.572182 45 H 4.099029 4.582083 3.798089 2.546474 3.019072 46 H 4.247935 7.379906 6.214298 2.662281 3.061599 47 H 4.429265 8.570763 6.827308 3.900317 2.516912 48 H 3.068389 7.874454 5.718109 3.756724 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309181 0.000000 38 H 4.710881 2.459149 0.000000 39 H 6.298182 4.957105 4.301408 0.000000 40 H 4.758629 4.297478 4.956861 2.475172 0.000000 41 H 8.213063 8.814998 10.103601 7.350942 5.444972 42 H 11.085361 12.244268 13.926206 11.589077 9.497648 43 H 9.711219 11.158536 13.134030 11.550476 9.235072 44 H 6.035320 7.109034 9.065047 8.302797 6.105021 45 H 4.819054 5.519107 7.341669 6.673155 4.592493 46 H 5.809598 6.874471 8.449170 6.369724 4.033434 47 H 5.372407 6.959711 8.856061 7.531659 5.145042 48 H 6.701144 8.108015 9.919669 8.081794 5.695751 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965282 4.514080 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492375 6.400436 6.061855 4.762901 4.395574 47 H 4.894386 6.878346 5.989842 4.918711 4.817702 48 H 3.550517 5.137171 4.551643 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210689564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000025 0.000008 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 923 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1442 954. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000082 -0.000001108 -0.000000744 2 9 -0.000000079 -0.000000191 -0.000000191 3 9 0.000000912 0.000001391 0.000000588 4 8 0.000000281 0.000000513 -0.000000039 5 7 -0.000000854 0.000000389 0.000000977 6 7 -0.000000658 0.000000119 0.000000307 7 7 -0.000000746 0.000000820 0.000001184 8 7 0.000000030 -0.000000391 -0.000000451 9 7 -0.000000310 -0.000000134 0.000000041 10 6 -0.000001020 0.000000915 0.000001272 11 6 -0.000000597 0.000000168 0.000000593 12 6 -0.000000359 0.000000093 0.000000254 13 6 0.000000133 0.000000047 0.000000034 14 6 0.000000291 -0.000000349 -0.000000399 15 6 0.000000765 -0.000000140 -0.000000549 16 6 0.000000094 -0.000000482 -0.000000415 17 6 -0.000000256 -0.000001038 -0.000000744 18 6 -0.000000089 -0.000000631 -0.000000465 19 6 -0.000000322 0.000000000 -0.000000146 20 6 -0.000000121 -0.000000556 -0.000000401 21 6 -0.000000350 -0.000000877 -0.000000336 22 6 -0.000000331 -0.000000781 -0.000000385 23 6 -0.000000187 -0.000000378 -0.000000096 24 6 0.000000075 -0.000000053 0.000000145 25 6 0.000000109 -0.000000126 -0.000000186 26 6 0.000000333 0.000000305 0.000000122 27 6 0.000000503 0.000000759 0.000000363 28 6 0.000000751 0.000000996 0.000000295 29 6 0.000000626 0.000000793 0.000000334 30 6 0.000000343 0.000000415 0.000000176 31 6 0.000000253 0.000000230 -0.000000053 32 1 -0.000001017 0.000000861 0.000001277 33 1 -0.000000675 0.000000462 0.000000695 34 1 0.000000102 0.000000119 0.000000146 35 1 0.000000185 -0.000000444 -0.000000463 36 1 -0.000000400 -0.000001330 -0.000000880 37 1 -0.000000631 -0.000001154 -0.000000556 38 1 -0.000000666 -0.000000938 -0.000000421 39 1 0.000000239 0.000000309 0.000000069 40 1 0.000000341 0.000000069 -0.000000135 41 1 0.000000606 0.000000878 0.000000402 42 1 0.000000770 0.000001013 0.000000372 43 1 0.000000315 0.000000267 0.000000031 44 1 -0.000000567 -0.000000254 0.000000171 45 1 -0.000000541 -0.000000271 0.000000091 46 1 0.000000928 0.000000086 -0.000000483 47 1 0.000000936 -0.000000409 -0.000000867 48 1 0.000000936 0.000000016 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000566 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 0.000000059 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= -6.82D-12 DEPred=-1.99D-11 R= 3.42D-01 Trust test= 3.42D-01 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-6.66054869D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177674D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14352 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00001 -0.00001 3.11787 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00001 0.00001 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 -0.00518 D11 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10432 -0.00000 0.00000 -0.00000 -0.00000 -3.10432 D13 0.04525 0.00000 0.00000 0.00001 0.00001 0.04525 D14 -1.58356 0.00000 0.00000 -0.00001 -0.00001 -1.58356 D15 2.55362 0.00000 0.00000 -0.00001 -0.00001 2.55361 D16 0.51161 0.00000 0.00000 -0.00001 -0.00001 0.51160 D17 1.51155 -0.00000 0.00000 -0.00002 -0.00002 1.51154 D18 -0.63446 -0.00000 0.00000 -0.00002 -0.00002 -0.63448 D19 -2.67646 -0.00000 0.00000 -0.00002 -0.00002 -2.67648 D20 -0.00107 -0.00000 0.00000 -0.00001 -0.00001 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 0.00000 0.00000 0.00415 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 0.00001 0.00001 -3.12468 D28 0.01294 0.00000 0.00000 0.00000 0.00000 0.01294 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D102 0.01295 -0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.123913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972964 6.685676 2 9 0 -2.018490 10.802731 2.800186 3 9 0 2.366574 9.395209 -0.054845 4 8 0 1.083373 8.432579 4.455566 5 7 0 1.115336 11.190447 5.099051 6 7 0 2.097017 10.918150 5.982102 7 7 0 2.730065 12.575628 4.579127 8 7 0 -0.484685 7.382126 6.489049 9 7 0 3.758518 4.215874 11.982157 10 6 0 3.039217 11.773529 5.629295 11 6 0 1.511162 12.175275 4.271193 12 6 0 -0.112704 10.433349 5.106643 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349043 8.335059 4.371641 15 6 0 -1.352183 7.108871 3.451827 16 6 0 -1.469128 7.889814 5.802133 17 6 0 -2.181897 7.279901 8.045555 18 6 0 -0.861543 7.036549 7.767932 19 6 0 2.977807 4.698297 11.269390 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111910 6.374160 10.061044 22 6 0 0.817373 5.800556 10.912226 23 6 0 2.015286 5.290119 10.393830 24 6 0 2.267874 5.364749 9.018331 25 6 0 1.329336 5.937670 8.175093 26 6 0 0.056484 9.651384 2.723855 27 6 0 1.173928 9.306743 1.963452 28 6 0 1.281480 9.742297 0.651786 29 6 0 0.308411 10.522349 0.047122 30 6 0 -0.810993 10.873871 0.793770 31 6 0 -0.916156 10.437339 2.103752 32 1 0 3.982970 11.823852 6.155272 33 1 0 0.886159 12.564611 3.479427 34 1 0 0.931533 8.013624 5.323169 35 1 0 -2.212462 8.963236 4.133951 36 1 0 -2.731950 7.071855 8.951964 37 1 0 -1.024039 6.787059 10.479755 38 1 0 0.627623 5.751968 11.979090 39 1 0 3.196223 4.971209 8.618314 40 1 0 1.519965 5.990391 7.109044 41 1 0 1.954609 8.701576 2.407153 42 1 0 0.428278 10.844588 -0.981050 43 1 0 -1.604693 11.481728 0.373488 44 1 0 -0.937377 11.088960 4.820664 45 1 0 -0.265810 10.108334 6.137468 46 1 0 -0.463417 6.500624 3.634177 47 1 0 -2.239527 6.496789 3.633184 48 1 0 -1.354695 7.415220 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430693 3.905889 5.599206 2.832125 0.000000 6 N 5.895807 5.203395 6.231913 3.088017 1.348193 7 N 7.617029 5.371832 5.632130 4.460014 2.190068 8 N 2.554162 5.259354 7.416517 2.774402 4.358379 9 N 9.345096 12.691300 13.177725 9.032528 10.149297 10 C 7.181376 5.875943 6.198249 4.045357 2.079053 11 C 6.595175 4.062780 5.212974 3.771575 1.346074 12 C 4.082163 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001173 5.875670 2.435816 3.841293 15 C 3.714193 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250642 17 C 1.714008 6.320675 9.527833 4.987853 5.903051 18 C 2.541483 6.340438 8.785206 4.086974 5.318443 19 C 8.186118 11.573872 12.274888 7.997620 9.148217 20 C 3.980877 7.626938 9.489131 4.766857 6.027177 21 C 4.697982 8.715925 10.844392 6.089924 7.023114 22 C 6.071661 9.943293 11.644664 6.977590 7.933014 23 C 6.761599 10.213896 11.231650 6.782808 7.978625 24 C 6.292323 9.306444 9.928588 5.624362 7.115325 25 C 4.977393 7.985386 8.986785 4.485526 6.090935 26 C 5.255761 2.374225 3.622611 2.353468 3.021827 27 C 6.417353 3.623484 2.346008 2.642536 3.658381 28 C 7.585750 4.077983 1.340607 4.027822 4.680054 29 C 7.827126 3.615584 2.348804 4.939847 5.159406 30 C 6.910549 2.342822 3.606040 4.791376 4.727199 31 C 5.590325 1.354131 4.064713 3.680789 3.696748 32 H 7.958654 6.951029 6.861238 4.774662 3.120917 33 H 6.794841 3.464473 4.972707 4.250345 2.136359 34 H 4.125039 4.779875 5.735081 0.975353 3.190018 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229995 10.607333 6.051929 6.827104 37 H 4.422243 8.722977 11.369982 6.590885 7.274526 38 H 6.770292 10.805757 12.693019 7.999799 8.783499 39 H 7.118047 9.749384 9.771580 5.811513 7.442729 40 H 4.918928 7.365158 7.976894 3.632608 5.589667 41 H 6.558009 4.511634 2.590806 2.242188 3.761006 42 H 8.861004 4.504017 2.591438 5.983622 6.128564 43 H 7.348253 2.553650 4.506439 5.760761 5.460252 44 H 4.157631 2.309343 6.128252 3.357542 2.073989 45 H 3.482610 3.832953 6.766293 2.730795 2.038834 46 H 4.209660 4.649937 5.476893 2.607621 5.160693 47 H 3.466763 4.391342 6.574083 3.932589 5.952672 48 H 4.608268 3.474724 4.879407 3.345552 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407453 6.399600 0.000000 9 N 9.147772 11.213744 7.629165 0.000000 10 C 1.320563 1.357126 5.695742 9.899212 0.000000 11 C 2.202454 1.319406 5.645934 11.307593 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299298 4.400736 2.971881 10.016484 4.284943 14 C 4.597964 5.887665 2.477622 10.048623 5.715032 15 C 5.727991 6.915272 3.170479 10.356410 6.766446 16 C 4.681944 6.409822 1.303353 8.889253 5.953006 17 C 5.983628 8.011756 2.305145 7.757166 7.300072 18 C 5.197026 7.331406 1.377311 6.860092 6.498359 19 C 8.210832 10.337956 6.484091 1.162016 9.048389 20 C 5.583641 7.822401 2.460840 5.391210 6.796484 21 C 6.493456 8.751369 3.730162 4.830020 7.663106 22 C 7.220345 9.469327 4.874548 3.508034 8.277824 23 C 7.151556 9.348814 5.086616 2.591456 8.110723 24 C 6.331519 8.480385 4.247783 3.510869 7.290610 25 C 5.495791 7.678249 2.867031 4.833140 6.592574 26 C 4.047796 4.375075 4.429343 11.356319 4.673519 27 C 4.426994 4.466422 5.190007 11.531327 4.796117 28 C 5.519058 5.054718 6.539372 12.847349 5.656071 29 C 6.211261 5.533483 7.210300 13.932693 6.339038 30 C 5.947880 5.455639 6.688420 13.798165 6.246263 31 C 4.934774 4.898438 5.362026 12.575456 5.464415 32 H 2.099310 2.149225 6.308746 9.585630 1.081598 33 H 3.231160 2.146964 6.147779 12.257580 3.143788 34 H 3.198252 4.959859 1.940036 8.170487 4.321218 35 H 5.080252 6.138089 3.321386 10.944605 6.141167 36 H 6.850765 8.902069 3.348495 7.711347 8.151824 37 H 6.858263 9.078449 4.070717 5.633920 8.056171 38 H 8.050616 10.283095 5.833969 3.487420 9.077162 39 H 6.597270 8.623197 4.888289 3.493157 7.431719 40 H 5.087809 7.157526 2.517924 5.648651 6.159746 41 H 4.208770 4.508557 4.934873 10.726430 4.582081 42 H 7.160698 6.261813 8.283992 14.935699 7.167747 43 H 6.743652 6.137927 7.447231 14.707749 7.019584 44 H 3.253562 3.964676 4.090117 10.980789 4.115315 45 H 2.502577 4.182253 2.757485 9.223703 3.735548 46 H 5.619885 6.927982 2.987941 9.629828 6.637203 47 H 6.623554 7.908473 3.466880 10.530169 7.726162 48 H 6.082407 6.931893 4.177893 11.320041 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965326 2.520032 1.502987 2.479412 17 C 7.200638 4.781527 4.814412 3.912116 4.671190 18 C 6.653076 4.379664 4.269476 3.668593 4.344504 19 C 10.345579 8.967804 8.932331 8.917769 9.256023 20 C 7.362030 5.360788 5.283602 4.931353 5.474615 21 C 8.355219 6.404928 6.529025 6.143691 6.764601 22 C 9.231561 7.485493 7.596222 7.341411 7.878846 23 C 9.227470 7.676946 7.631443 7.540366 7.927112 24 C 8.336139 6.830751 6.599263 6.595192 6.865329 25 C 7.360789 5.630807 5.342881 5.233301 5.556212 26 C 3.298541 2.513518 1.523521 2.534446 2.996441 27 C 3.697008 3.578311 2.531584 3.620625 3.664306 28 C 4.367178 4.718798 3.806458 4.768363 4.659543 29 C 4.692712 5.077796 4.349494 5.121802 5.099159 30 C 4.379329 4.391189 3.847979 4.419980 4.640407 31 C 3.689186 3.108521 2.562031 3.122546 3.617475 32 H 3.127793 4.450581 5.212158 6.616901 7.616004 33 H 1.081251 2.861440 3.567820 4.866342 5.897121 34 H 4.331509 2.644312 1.922164 2.491938 3.088019 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121485 5.739911 5.873738 4.948482 5.670681 37 H 8.602695 6.557155 6.819690 6.309595 7.042940 38 H 10.072298 8.348289 8.559048 8.273623 8.858613 39 H 8.581111 7.288059 6.941266 7.071715 7.207648 40 H 6.804872 5.139562 4.623176 4.606740 4.782831 41 H 3.967099 3.815765 2.721547 3.861044 3.816140 42 H 5.525344 6.125503 5.433292 6.173160 6.064324 43 H 5.038022 5.072267 4.697020 5.094322 5.353673 44 H 2.734473 1.091648 2.187361 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170090 46 H 6.042054 4.213962 2.776882 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556592 10.540029 7.376693 28 C 6.125651 8.527966 7.909055 11.876572 8.756627 29 C 6.573434 8.982764 8.551637 12.922250 9.550057 30 C 5.866978 8.208800 7.960309 12.737006 9.094015 31 C 4.524785 6.846644 6.606911 11.493844 7.764302 32 H 6.732513 7.888362 6.999160 8.828255 7.084296 33 H 5.726784 7.628280 7.211463 11.266650 8.067327 34 H 2.451104 4.200379 3.185382 7.108879 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280204 9.778160 6.913793 42 H 7.638220 10.049857 9.628576 13.940956 10.620974 43 H 6.510792 8.766364 8.659659 13.628460 9.868004 44 H 3.388299 5.143703 5.011404 9.887128 6.131577 45 H 2.546027 3.913083 3.528338 8.131799 4.476686 46 H 2.764296 4.797989 4.187319 8.566614 5.081695 47 H 2.690423 4.481697 4.391619 9.421612 5.574941 48 H 3.434131 5.704591 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037593 9.080598 9.038034 7.930064 6.717724 27 C 8.707722 9.617746 9.376162 8.155204 7.068188 28 C 10.090591 11.001334 10.736283 9.493944 8.430755 29 C 10.847248 11.857692 11.719387 10.531996 9.387518 30 C 10.325623 11.435614 11.459812 10.366931 9.134058 31 C 8.970771 10.104162 10.188847 9.147711 7.883555 32 H 7.856351 8.302392 8.032859 7.270397 6.765249 33 H 9.090408 10.050058 10.099610 9.188395 8.134005 34 H 5.120945 6.012342 5.856927 4.738836 3.549831 35 H 6.800446 8.070158 8.399507 7.541862 6.166783 36 H 2.929411 4.249297 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262531 9.057897 8.684971 7.412167 6.426451 42 H 11.924948 12.924538 12.757688 11.549908 10.427114 43 H 11.052801 12.215037 12.322643 11.275971 10.010502 44 H 7.097346 8.255513 8.567669 7.788494 6.551791 45 H 5.418689 6.521392 6.821672 6.100863 4.908242 46 H 6.437714 7.422972 7.300835 6.143230 4.914346 47 H 6.771940 7.925518 8.078726 7.113226 5.803304 48 H 7.827886 8.929390 8.929060 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638963 6.474509 7.246088 7.254671 33 H 3.121882 3.604815 4.014634 4.035511 3.598844 34 H 3.194433 3.608131 4.993255 5.875258 5.633194 35 H 2.758630 4.036917 4.994001 5.048545 4.095297 36 H 7.295113 8.312033 9.598533 10.022271 9.203343 37 H 8.338218 9.149168 10.518451 11.160988 10.515024 38 H 10.059375 10.641798 12.027388 12.854194 12.386076 39 H 8.155161 8.195957 9.481302 10.612255 10.588800 40 H 5.896994 6.131481 7.471938 8.478046 8.316516 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974615 4.910842 4.965858 4.034614 45 H 3.459109 4.487516 5.711461 6.131350 5.425715 46 H 3.320583 3.653290 4.737908 5.443984 5.226281 47 H 4.006247 4.726047 5.640882 5.962966 5.409421 48 H 2.663622 3.188243 3.928236 4.239077 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506817 0.000000 33 H 3.109036 4.159219 0.000000 34 H 4.433170 4.951919 4.910492 0.000000 35 H 2.824021 7.117039 4.795806 3.492951 0.000000 36 H 7.843570 8.688677 8.556269 5.241773 5.201964 37 H 9.137483 8.315081 9.275427 5.649699 6.813025 38 H 11.038942 9.057758 10.896018 7.036244 8.940051 39 H 9.446150 7.324225 9.455385 5.024250 8.080820 40 H 7.124815 6.403542 7.536326 2.762078 5.623166 41 H 3.368415 5.283110 4.149024 3.165930 4.518271 42 H 3.389596 8.032551 4.802499 6.928983 6.056091 43 H 2.135099 8.047860 4.125996 6.554353 4.566539 44 H 2.794042 5.150831 2.702174 3.633597 2.572182 45 H 4.099031 4.582079 3.798093 2.546473 3.019070 46 H 4.247929 7.379907 6.214277 2.662282 3.061599 47 H 4.429267 8.570764 6.827300 3.900316 2.516915 48 H 3.068387 7.874462 5.718095 3.756730 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309159 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815022 10.103616 7.350902 5.444926 42 H 11.085365 12.244297 13.926225 11.589042 9.497613 43 H 9.711228 11.158571 13.134054 11.550446 9.235042 44 H 6.035334 7.109090 9.065085 8.302751 6.104967 45 H 4.819070 5.519169 7.341709 6.673104 4.592429 46 H 5.809595 6.874465 8.449167 6.369748 4.033465 47 H 5.372392 6.959684 8.856040 7.531686 5.145078 48 H 6.701136 8.108010 9.919667 8.081811 5.695770 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965285 4.514084 0.000000 45 H 4.563384 7.190071 6.074725 1.773867 0.000000 46 H 3.492367 6.400427 6.061848 4.762900 4.395575 47 H 4.894386 6.878350 5.989846 4.918713 4.817702 48 H 3.550524 5.137172 4.551639 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213818571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000025 -0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2206 1155. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000046 -0.000001028 -0.000000823 2 9 0.000000034 -0.000000243 -0.000000124 3 9 0.000000962 0.000001375 0.000000559 4 8 0.000000234 0.000000213 0.000000275 5 7 -0.000000501 0.000000153 -0.000000023 6 7 -0.000000733 0.000000585 0.000001425 7 7 -0.000001151 0.000000518 0.000001059 8 7 0.000000263 -0.000000390 -0.000000247 9 7 -0.000000120 -0.000000109 0.000000172 10 6 -0.000000727 0.000000609 0.000000752 11 6 -0.000000639 0.000001048 0.000001065 12 6 -0.000000545 -0.000000303 0.000000091 13 6 0.000000061 0.000000099 0.000000025 14 6 0.000000291 -0.000000221 -0.000000369 15 6 0.000000818 -0.000000134 -0.000000604 16 6 -0.000000139 -0.000000469 -0.000000669 17 6 -0.000000178 -0.000001053 -0.000000772 18 6 -0.000000203 -0.000000765 -0.000000270 19 6 -0.000000425 -0.000000216 -0.000000150 20 6 -0.000000123 -0.000000538 -0.000000373 21 6 -0.000000466 -0.000000775 -0.000000493 22 6 -0.000000426 -0.000000685 -0.000000269 23 6 -0.000000120 -0.000000296 -0.000000147 24 6 0.000000049 -0.000000038 -0.000000141 25 6 0.000000140 -0.000000211 -0.000000106 26 6 0.000000242 0.000000385 0.000000101 27 6 0.000000617 0.000000749 0.000000199 28 6 0.000000662 0.000000976 0.000000474 29 6 0.000000640 0.000000841 0.000000274 30 6 0.000000419 0.000000412 0.000000040 31 6 0.000000086 0.000000182 0.000000114 32 1 -0.000001047 0.000000823 0.000001293 33 1 -0.000000606 0.000000405 0.000000830 34 1 0.000000200 0.000000223 -0.000000001 35 1 0.000000160 -0.000000485 -0.000000484 36 1 -0.000000309 -0.000001347 -0.000000892 37 1 -0.000000596 -0.000001090 -0.000000552 38 1 -0.000000660 -0.000000887 -0.000000336 39 1 0.000000236 0.000000245 0.000000063 40 1 0.000000289 0.000000042 -0.000000163 41 1 0.000000598 0.000000909 0.000000351 42 1 0.000000751 0.000001009 0.000000385 43 1 0.000000299 0.000000265 0.000000050 44 1 -0.000000516 -0.000000208 0.000000075 45 1 -0.000000576 -0.000000272 0.000000188 46 1 0.000000933 0.000000045 -0.000000473 47 1 0.000000915 -0.000000385 -0.000000850 48 1 0.000000952 0.000000034 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001425 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000074 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= -3.09D-11 DEPred=-2.12D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.06960863D-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= 2.41177664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49331 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 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 0.000256 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.442674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961768 7.972972 6.685673 2 9 0 -2.018492 10.802719 2.800187 3 9 0 2.366584 9.395231 -0.054843 4 8 0 1.083381 8.432581 4.455567 5 7 0 1.115323 11.190455 5.099054 6 7 0 2.097011 10.918160 5.982098 7 7 0 2.730032 12.575662 4.579138 8 7 0 -0.484679 7.382115 6.489044 9 7 0 3.758504 4.215851 11.982158 10 6 0 3.039201 11.773552 5.629292 11 6 0 1.511130 12.175303 4.271209 12 6 0 -0.112710 10.433344 5.106644 13 6 0 -0.057030 9.194293 4.172750 14 6 0 -1.349033 8.335048 4.371635 15 6 0 -1.352161 7.108859 3.451823 16 6 0 -1.469121 7.889806 5.802127 17 6 0 -2.181889 7.279911 8.045555 18 6 0 -0.861537 7.036549 7.767929 19 6 0 2.977794 4.698276 11.269390 20 6 0 0.125557 6.445497 8.681323 21 6 0 -0.111880 6.374222 10.061051 22 6 0 0.817399 5.800612 10.912234 23 6 0 2.015278 5.290104 10.393829 24 6 0 2.267839 5.364669 9.018322 25 6 0 1.329306 5.937597 8.175083 26 6 0 0.056490 9.651385 2.723855 27 6 0 1.173937 9.306753 1.963453 28 6 0 1.281487 9.742310 0.651788 29 6 0 0.308413 10.522357 0.047124 30 6 0 -0.810994 10.873870 0.793772 31 6 0 -0.916155 10.437335 2.103753 32 1 0 3.982957 11.823878 6.155263 33 1 0 0.886117 12.564642 3.479454 34 1 0 0.931544 8.013624 5.323169 35 1 0 -2.212456 8.963218 4.133940 36 1 0 -2.731940 7.071870 8.951966 37 1 0 -1.023980 6.787180 10.479765 38 1 0 0.627673 5.752077 11.979104 39 1 0 3.196161 4.971074 8.618300 40 1 0 1.519911 5.990269 7.109028 41 1 0 1.954621 8.701590 2.407153 42 1 0 0.428278 10.844598 -0.981047 43 1 0 -1.604697 11.481722 0.373490 44 1 0 -0.937388 11.088948 4.820664 45 1 0 -0.265815 10.108327 6.137468 46 1 0 -0.463395 6.500614 3.634183 47 1 0 -2.239505 6.496775 3.633171 48 1 0 -1.354662 7.415207 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898391 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641965 4.240218 4.787181 0.000000 5 N 5.430675 3.905883 5.599208 2.832130 0.000000 6 N 5.895795 5.203389 6.231905 3.088017 1.348193 7 N 7.617009 5.371822 5.632141 4.460028 2.190068 8 N 2.554162 5.259351 7.416521 2.774404 4.358387 9 N 9.345094 12.691301 13.177739 9.032534 10.149317 10 C 7.181362 5.875934 6.198243 4.045361 2.079052 11 C 6.595152 4.062773 5.212996 3.771594 1.346074 12 C 4.082143 3.014662 5.819409 2.420245 1.442685 13 C 4.030373 2.884146 4.877173 1.400259 2.493413 14 C 2.843728 3.001170 5.875670 2.435815 3.841294 15 C 3.714205 3.809623 5.599398 2.948153 5.045916 16 C 1.736538 4.218828 7.161217 2.936510 4.250641 17 C 1.714008 6.320661 9.527835 4.987850 5.903036 18 C 2.541483 6.340429 8.785209 4.086974 5.318440 19 C 8.186116 11.573871 12.274902 7.997626 9.148237 20 C 3.980876 7.626932 9.489137 4.766859 6.027181 21 C 4.697982 8.715899 10.844380 6.089904 7.023072 22 C 6.071661 9.943272 11.644657 6.977575 7.932983 23 C 6.761597 10.213894 11.231662 6.782813 7.978641 24 C 6.292319 9.306461 9.928620 5.624389 7.115387 25 C 4.977389 7.985403 8.986816 4.485557 6.090998 26 C 5.255754 2.374225 3.622611 2.353469 3.021826 27 C 6.417350 3.623484 2.346008 2.642539 3.658382 28 C 7.585746 4.077983 1.340607 4.027825 4.680054 29 C 7.827118 3.615584 2.348804 4.939849 5.159404 30 C 6.910538 2.342822 3.606040 4.791377 4.727195 31 C 5.590313 1.354131 4.064713 3.680789 3.696744 32 H 7.958644 6.951020 6.861225 4.774662 3.120917 33 H 6.794814 3.464466 4.972746 4.250369 2.136359 34 H 4.125039 4.779874 5.735084 0.975352 3.190024 35 H 2.837851 2.280413 6.220944 3.353738 4.118998 36 H 2.449671 7.229981 10.607335 6.051926 6.827086 37 H 4.422246 8.722931 11.369952 6.590848 7.274441 38 H 6.770294 10.805725 12.693001 7.999774 8.783442 39 H 7.118043 9.749417 9.771630 5.811559 7.442827 40 H 4.918921 7.365194 7.976946 3.632671 5.589778 41 H 6.558010 4.511634 2.590805 2.242192 3.761010 42 H 8.860996 4.504017 2.591438 5.983625 6.128562 43 H 7.348239 2.553650 4.506439 5.760762 5.460247 44 H 4.157605 2.309337 6.128252 3.357542 2.073988 45 H 3.482589 3.832949 6.766295 2.730796 2.038835 46 H 4.209668 4.649944 5.476905 2.607621 5.160698 47 H 3.466784 4.391340 6.574081 3.932588 5.952673 48 H 4.608281 3.474733 4.879400 3.345542 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407464 6.399613 0.000000 9 N 9.147799 11.213782 7.629164 0.000000 10 C 1.320563 1.357126 5.695754 9.899250 0.000000 11 C 2.202455 1.319405 5.645945 11.307621 2.083457 12 C 2.425765 3.598468 3.370369 10.045707 3.464658 13 C 3.299296 4.400741 2.971883 10.016488 4.284942 14 C 4.597966 5.887669 2.477622 10.048621 5.715033 15 C 5.727989 6.915278 3.170474 10.356400 6.766445 16 C 4.681946 6.409824 1.303354 8.889252 5.953009 17 C 5.983620 8.011742 2.305145 7.757163 7.300062 18 C 5.197029 7.331408 1.377311 6.860091 6.498363 19 C 8.210858 10.337992 6.484090 1.162016 9.048425 20 C 5.583651 7.822412 2.460839 5.391209 6.796497 21 C 6.493414 8.751325 3.730156 4.830020 7.663064 22 C 7.220314 9.469296 4.874543 3.508034 8.277794 23 C 7.151578 9.348843 5.086614 2.591456 8.110754 24 C 6.331595 8.480472 4.247786 3.510868 7.290699 25 C 5.495868 7.678331 2.867037 4.833140 6.592659 26 C 4.047790 4.375078 4.429345 11.356325 4.673513 27 C 4.426987 4.466431 5.190011 11.531337 4.796111 28 C 5.519050 5.054725 6.539375 12.847360 5.656063 29 C 6.211253 5.533485 7.210302 13.932703 6.339029 30 C 5.947873 5.455636 6.688420 13.798171 6.246254 31 C 4.934767 4.898434 5.362025 12.575460 5.464407 32 H 2.099309 2.149225 6.308759 9.585675 1.081598 33 H 3.231161 2.146963 6.147788 12.257606 3.143788 34 H 3.198254 4.959872 1.940040 8.170491 4.321225 35 H 5.080256 6.138090 3.321387 10.944606 6.141168 36 H 6.850754 8.902050 3.348495 7.711341 8.151812 37 H 6.858177 9.078355 4.070706 5.633922 8.056080 38 H 8.050556 10.283031 5.833962 3.487421 9.077100 39 H 6.597388 8.623333 4.888296 3.493156 7.431857 40 H 5.087939 7.157663 2.517935 5.648651 6.159888 41 H 4.208764 4.508572 4.934879 10.726443 4.582079 42 H 7.160690 6.261814 8.283993 14.935709 7.167738 43 H 6.743644 6.137920 7.447229 14.707753 7.019573 44 H 3.253564 3.964672 4.090116 10.980796 4.115315 45 H 2.502582 4.182253 2.757488 9.223710 3.735551 46 H 5.619885 6.927996 2.987931 9.629812 6.637206 47 H 6.623555 7.908478 3.466878 10.530162 7.726163 48 H 6.082399 6.931894 4.177887 11.320028 6.979325 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369753 1.552580 0.000000 14 C 4.789382 2.543930 1.564331 0.000000 15 C 5.876962 3.914954 2.558542 1.532841 0.000000 16 C 5.439769 2.965322 2.520031 1.502987 2.479412 17 C 7.200621 4.781510 4.814406 3.912117 4.671198 18 C 6.653074 4.379657 4.269473 3.668592 4.344504 19 C 10.345606 8.967813 8.932336 8.917768 9.256013 20 C 7.362037 5.360786 5.283602 4.931352 5.474612 21 C 8.355176 6.404890 6.529004 6.143683 6.764605 22 C 9.231530 7.485465 7.596205 7.341405 7.878848 23 C 9.227492 7.676951 7.631446 7.540365 7.927103 24 C 8.336211 6.830791 6.599287 6.595196 6.865312 25 C 7.360860 5.630850 5.342908 5.233306 5.556195 26 C 3.298552 2.513518 1.523521 2.534446 2.996443 27 C 3.697028 3.578312 2.531584 3.620625 3.664307 28 C 4.367196 4.718798 3.806458 4.768363 4.659545 29 C 4.692724 5.077796 4.349494 5.121801 5.099161 30 C 4.379333 4.391188 3.847979 4.419978 4.640410 31 C 3.689189 3.108519 2.562030 3.122544 3.617477 32 H 3.127792 4.450581 5.212155 6.616901 7.616001 33 H 1.081251 2.861439 3.567834 4.866349 5.897136 34 H 4.331525 2.644313 1.922165 2.491939 3.088016 35 H 4.919494 2.741597 2.168125 1.093890 2.155003 36 H 8.121462 5.739893 5.873732 4.948483 5.670691 37 H 8.602605 6.557084 6.819649 6.309581 7.042950 38 H 10.072238 8.348242 8.559021 8.273615 8.858619 39 H 8.581226 7.288124 6.941307 7.071724 7.207624 40 H 6.804993 5.139641 4.623228 4.606750 4.782801 41 H 3.967124 3.815767 2.721549 3.861045 3.816141 42 H 5.525354 6.125503 5.433292 6.173158 6.064326 43 H 5.038020 5.072265 4.697019 5.094319 5.353675 44 H 2.734466 1.091648 2.187359 2.820469 4.229287 45 H 3.303460 1.091639 2.176962 2.726912 4.170089 46 H 6.042073 4.213963 2.776886 2.166411 1.092301 47 H 6.835205 4.710727 3.511545 2.171984 1.093121 48 H 5.861907 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609106 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229199 0.000000 21 C 4.719908 3.027777 2.501813 3.716849 1.401822 22 C 5.975458 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204799 4.268664 1.429442 2.799760 24 C 5.539413 4.941104 3.761869 2.452637 2.423041 25 C 4.156108 3.761260 2.484605 3.718625 1.401161 26 C 3.860881 6.241372 5.755243 10.300169 6.765642 27 C 4.871233 7.236133 6.556594 10.540039 7.376697 28 C 6.125651 8.527964 7.909056 11.876583 8.756631 29 C 6.573432 8.982759 8.551636 12.922259 9.550059 30 C 5.866974 8.208792 7.960305 12.737012 9.094014 31 C 4.524781 6.846635 6.606907 11.493848 7.764300 32 H 6.732517 7.888356 6.999167 8.828298 7.084313 33 H 5.726783 7.628258 7.211458 11.266674 8.067331 34 H 2.451106 4.200379 3.185383 7.108883 3.792866 35 H 2.118397 4.258543 4.329308 9.800157 5.699467 36 H 3.490733 1.080471 2.213955 6.603444 2.937836 37 H 4.826410 2.740240 2.728118 4.582710 2.161614 38 H 6.864509 5.069588 4.647753 2.671565 3.407097 39 H 6.181803 5.880663 4.631872 2.674020 3.406832 40 H 3.774989 4.030333 2.683309 4.593831 2.150248 41 H 4.889463 7.136068 6.280210 9.778172 6.913801 42 H 7.638218 10.049852 9.628575 13.940966 10.620976 43 H 6.510787 8.766353 8.659653 13.628463 9.868001 44 H 3.388292 5.143683 5.011394 9.887134 6.131573 45 H 2.546023 3.913064 3.528329 8.131806 4.476683 46 H 2.764294 4.797993 4.187315 8.566598 5.081686 47 H 2.690426 4.481713 4.391625 9.421605 5.574943 48 H 3.434131 5.704599 5.400959 10.235575 6.523059 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413407 2.787976 2.410942 1.385692 0.000000 26 C 8.037573 9.080583 9.038038 7.930089 6.717750 27 C 8.707706 9.617735 9.376170 8.155233 7.068218 28 C 10.090576 11.001323 10.736292 9.493973 8.430783 29 C 10.847230 11.857679 11.719393 10.532022 9.387543 30 C 10.325602 11.435597 11.459815 10.366954 9.134081 31 C 8.970748 10.104145 10.188849 9.147732 7.883577 32 H 7.856310 8.302364 8.032895 7.270496 6.765341 33 H 9.090364 10.050027 10.099629 9.188462 8.134069 34 H 5.120927 6.012329 5.856931 4.738861 3.549862 35 H 6.800438 8.070153 8.399507 7.541868 6.166790 36 H 2.929419 4.249301 5.271597 5.283628 4.287638 37 H 1.085257 2.133313 3.389058 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262519 9.057889 8.684982 7.412199 6.426484 42 H 11.924931 12.924525 12.757696 11.549935 10.427139 43 H 11.052778 12.215019 12.322644 11.275992 10.010522 44 H 7.097307 8.255483 8.567672 7.788529 6.551828 45 H 5.418647 6.521361 6.821676 6.100902 4.908286 46 H 6.437715 7.422969 7.300821 6.143204 4.914320 47 H 6.771960 7.925532 8.078721 7.113202 5.803279 48 H 7.827887 8.929388 8.929049 7.816096 6.534937 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649021 5.638952 6.474496 7.246074 7.254658 33 H 3.121903 3.604849 4.014669 4.035537 3.598859 34 H 3.194435 3.608134 4.993257 5.875260 5.633195 35 H 2.758628 4.036915 4.993997 5.048540 4.095291 36 H 7.295108 8.312032 9.598531 10.022266 9.203335 37 H 8.338178 9.149134 10.518417 11.160950 10.514983 38 H 10.059349 10.641776 12.027366 12.854169 12.386048 39 H 8.155202 8.196004 9.481349 10.612299 10.588840 40 H 5.897043 6.131534 7.471988 8.478092 8.316558 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320592 3.653301 4.737920 5.443996 5.226292 47 H 4.006246 4.726047 5.640880 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239076 3.853199 31 32 33 34 35 31 C 0.000000 32 H 6.506807 0.000000 33 H 3.109047 4.159219 0.000000 34 H 4.433170 4.951922 4.910510 0.000000 35 H 2.824017 7.117040 4.795807 3.492954 0.000000 36 H 7.843560 8.688669 8.556241 5.241772 5.201964 37 H 9.137441 8.314990 9.275338 5.649665 6.813010 38 H 11.038913 9.057694 10.895958 7.036221 8.940043 39 H 9.446188 7.324379 9.455492 5.024290 8.080831 40 H 7.124857 6.403691 7.536437 2.762143 5.623178 41 H 3.368415 5.283101 4.149060 3.165934 4.518271 42 H 3.389596 8.032537 4.802524 6.928985 6.056085 43 H 2.135099 8.047847 4.126001 6.554353 4.566532 44 H 2.794039 5.150832 2.702163 3.633598 2.572181 45 H 4.099030 4.582084 3.798088 2.546474 3.019074 46 H 4.247938 7.379907 6.214303 2.662279 3.061599 47 H 4.429265 8.570764 6.827309 3.900317 2.516911 48 H 3.068390 7.874451 5.718112 3.756722 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309187 0.000000 38 H 4.710883 2.459149 0.000000 39 H 6.298179 4.957105 4.301408 0.000000 40 H 4.758625 4.297478 4.956861 2.475172 0.000000 41 H 8.213064 8.814993 10.103597 7.350953 5.444985 42 H 11.085360 12.244260 13.926201 11.589087 9.497657 43 H 9.711216 11.158528 13.134024 11.550484 9.235080 44 H 6.035312 7.109018 9.065037 8.302810 6.105036 45 H 4.819050 5.519091 7.341658 6.673168 4.592510 46 H 5.809600 6.874473 8.449169 6.369715 4.033423 47 H 5.372411 6.959718 8.856065 7.531649 5.145030 48 H 6.701147 8.108016 9.919669 8.081787 5.695744 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492377 6.400440 6.061858 4.762900 4.395574 47 H 4.894387 6.878346 5.989842 4.918710 4.817703 48 H 3.550515 5.137172 4.551645 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311367 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0209538069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000029 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2413 590. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 -0.000001119 -0.000000711 2 9 -0.000000102 -0.000000182 -0.000000194 3 9 0.000000917 0.000001388 0.000000585 4 8 0.000000308 0.000000561 -0.000000090 5 7 -0.000000992 0.000000487 0.000001233 6 7 -0.000000609 0.000000032 0.000000028 7 7 -0.000000648 0.000000948 0.000001313 8 7 -0.000000006 -0.000000380 -0.000000538 9 7 -0.000000394 -0.000000109 -0.000000026 10 6 -0.000001054 0.000000942 0.000001365 11 6 -0.000000593 -0.000000134 0.000000426 12 6 -0.000000319 0.000000169 0.000000282 13 6 0.000000118 0.000000085 0.000000022 14 6 0.000000303 -0.000000359 -0.000000404 15 6 0.000000762 -0.000000141 -0.000000535 16 6 0.000000174 -0.000000546 -0.000000292 17 6 -0.000000309 -0.000001028 -0.000000760 18 6 -0.000000072 -0.000000578 -0.000000567 19 6 -0.000000166 -0.000000040 -0.000000024 20 6 -0.000000131 -0.000000548 -0.000000401 21 6 -0.000000355 -0.000000895 -0.000000272 22 6 -0.000000347 -0.000000777 -0.000000400 23 6 -0.000000222 -0.000000388 -0.000000056 24 6 0.000000094 -0.000000063 0.000000156 25 6 0.000000110 -0.000000097 -0.000000276 26 6 0.000000329 0.000000286 0.000000134 27 6 0.000000469 0.000000762 0.000000406 28 6 0.000000746 0.000001015 0.000000264 29 6 0.000000623 0.000000781 0.000000347 30 6 0.000000341 0.000000406 0.000000203 31 6 0.000000315 0.000000225 -0.000000082 32 1 -0.000001005 0.000000872 0.000001283 33 1 -0.000000710 0.000000488 0.000000643 34 1 0.000000091 0.000000093 0.000000173 35 1 0.000000184 -0.000000432 -0.000000466 36 1 -0.000000421 -0.000001324 -0.000000868 37 1 -0.000000637 -0.000001163 -0.000000566 38 1 -0.000000670 -0.000000943 -0.000000430 39 1 0.000000258 0.000000312 0.000000055 40 1 0.000000339 0.000000076 -0.000000126 41 1 0.000000613 0.000000869 0.000000413 42 1 0.000000773 0.000001013 0.000000371 43 1 0.000000316 0.000000268 0.000000028 44 1 -0.000000581 -0.000000255 0.000000189 45 1 -0.000000524 -0.000000269 0.000000053 46 1 0.000000919 0.000000096 -0.000000486 47 1 0.000000935 -0.000000417 -0.000000871 48 1 0.000000933 0.000000014 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 RMS 0.000000576 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 0.000000083 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= 7.05D-11 DEPred=-3.44D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.41535811D-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= 2.41177676D-03 Quartic linear search produced a step of -0.85938. Iteration 1 RMS(Cart)= 0.00003796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 -0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 -0.00000 0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 0.00000 1.84315 R7 2.54772 -0.00000 -0.00000 0.00000 -0.00000 2.54772 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R12 2.49331 0.00000 0.00000 -0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 -0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R21 2.95616 0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 -0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 0.00000 2.77602 R32 2.70125 -0.00000 -0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 0.00000 2.64906 R34 2.64781 0.00000 -0.00000 0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 -0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 -0.00000 0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 -0.00000 0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 0.00000 1.78616 A7 1.78412 -0.00000 -0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.15026 -0.00000 -0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 0.00000 1.90339 A17 1.85522 0.00000 -0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 0.00000 1.92709 A19 1.91285 0.00000 -0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.523426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972975 6.685679 2 9 0 -2.018491 10.802726 2.800185 3 9 0 2.366576 9.395212 -0.054845 4 8 0 1.083374 8.432579 4.455567 5 7 0 1.115334 11.190448 5.099052 6 7 0 2.097012 10.918154 5.982108 7 7 0 2.730063 12.575629 4.579130 8 7 0 -0.484684 7.382123 6.489048 9 7 0 3.758517 4.215867 11.982154 10 6 0 3.039213 11.773532 5.629300 11 6 0 1.511160 12.175278 4.271195 12 6 0 -0.112706 10.433348 5.106641 13 6 0 -0.057034 9.194295 4.172750 14 6 0 -1.349042 8.335057 4.371640 15 6 0 -1.352182 7.108869 3.451827 16 6 0 -1.469127 7.889814 5.802132 17 6 0 -2.181894 7.279912 8.045559 18 6 0 -0.861541 7.036553 7.767933 19 6 0 2.977805 4.698291 11.269387 20 6 0 0.125556 6.445502 8.681325 21 6 0 -0.111909 6.374161 10.061045 22 6 0 0.817374 5.800555 10.912226 23 6 0 2.015285 5.290115 10.393828 24 6 0 2.267872 5.364744 9.018329 25 6 0 1.329335 5.937668 8.175092 26 6 0 0.056485 9.651382 2.723853 27 6 0 1.173930 9.306744 1.963452 28 6 0 1.281481 9.742298 0.651785 29 6 0 0.308411 10.522348 0.047121 30 6 0 -0.810994 10.873868 0.793769 31 6 0 -0.916157 10.437336 2.103751 32 1 0 3.982965 11.823856 6.155278 33 1 0 0.886158 12.564613 3.479429 34 1 0 0.931534 8.013624 5.323169 35 1 0 -2.212461 8.963234 4.133950 36 1 0 -2.731945 7.071873 8.951969 37 1 0 -1.024036 6.787063 10.479756 38 1 0 0.627625 5.751969 11.979090 39 1 0 3.196219 4.971201 8.618311 40 1 0 1.519963 5.990388 7.109043 41 1 0 1.954611 8.701578 2.407153 42 1 0 0.428277 10.844587 -0.981051 43 1 0 -1.604695 11.481723 0.373486 44 1 0 -0.937379 11.088959 4.820660 45 1 0 -0.265814 10.108334 6.137466 46 1 0 -0.463413 6.500625 3.634174 47 1 0 -2.239523 6.496784 3.633187 48 1 0 -1.354698 7.415217 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898402 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641966 4.240219 4.787179 0.000000 5 N 5.430684 3.905890 5.599209 2.832126 0.000000 6 N 5.895796 5.203396 6.231920 3.088022 1.348193 7 N 7.617019 5.371834 5.632131 4.460014 2.190068 8 N 2.554161 5.259354 7.416519 2.774402 4.358381 9 N 9.345096 12.691300 13.177726 9.032528 10.149300 10 C 7.181366 5.875945 6.198254 4.045358 2.079053 11 C 6.595166 4.062783 5.212977 3.771577 1.346074 12 C 4.082154 3.014664 5.819408 2.420244 1.442685 13 C 4.030378 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875671 2.435816 3.841293 15 C 3.714198 3.809618 5.599399 2.948157 5.045916 16 C 1.736538 4.218832 7.161216 2.936510 4.250640 17 C 1.714008 6.320670 9.527834 4.987851 5.903041 18 C 2.541483 6.340435 8.785207 4.086973 5.318440 19 C 8.186118 11.573871 12.274889 7.997620 9.148220 20 C 3.980877 7.626936 9.489132 4.766857 6.027176 21 C 4.697982 8.715924 10.844393 6.089923 7.023113 22 C 6.071661 9.943292 11.644665 6.977589 7.933014 23 C 6.761599 10.213895 11.231651 6.782808 7.978627 24 C 6.292323 9.306443 9.928590 5.624362 7.115329 25 C 4.977393 7.985385 8.986787 4.485526 6.090937 26 C 5.255758 2.374225 3.622611 2.353468 3.021830 27 C 6.417352 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027824 4.680056 29 C 7.827124 3.615584 2.348804 4.939848 5.159408 30 C 6.910546 2.342822 3.606040 4.791377 4.727201 31 C 5.590321 1.354131 4.064713 3.680789 3.696750 32 H 7.958643 6.951031 6.861243 4.774663 3.120918 33 H 6.794833 3.464477 4.972708 4.250346 2.136359 34 H 4.125037 4.779874 5.735082 0.975353 3.190019 35 H 2.837852 2.280414 6.220948 3.353738 4.118996 36 H 2.449669 7.229989 10.607334 6.051926 6.827092 37 H 4.422244 8.722976 11.369983 6.590884 7.274522 38 H 6.770292 10.805757 12.693020 7.999798 8.783498 39 H 7.118047 9.749384 9.771582 5.811514 7.442735 40 H 4.918928 7.365156 7.976897 3.632609 5.589670 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861002 4.504017 2.591437 5.983623 6.128566 43 H 7.348249 2.553651 4.506439 5.760762 5.460254 44 H 4.157623 2.309341 6.128250 3.357542 2.073989 45 H 3.482598 3.832950 6.766294 2.730796 2.038834 46 H 4.209668 4.649934 5.476891 2.607620 5.160693 47 H 3.466770 4.391342 6.574086 3.932588 5.952672 48 H 4.608271 3.474722 4.879413 3.345556 5.255737 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407455 6.399601 0.000000 9 N 9.147776 11.213746 7.629164 0.000000 10 C 1.320563 1.357126 5.695743 9.899215 0.000000 11 C 2.202454 1.319406 5.645936 11.307595 2.083457 12 C 2.425765 3.598468 3.370369 10.045701 3.464658 13 C 3.299300 4.400736 2.971882 10.016484 4.284944 14 C 4.597965 5.887665 2.477623 10.048622 5.715032 15 C 5.727994 6.915273 3.170478 10.356408 6.766447 16 C 4.681942 6.409820 1.303353 8.889253 5.953004 17 C 5.983617 8.011746 2.305145 7.757167 7.300060 18 C 5.197022 7.331402 1.377311 6.860092 6.498354 19 C 8.210835 10.337958 6.484091 1.162016 9.048391 20 C 5.583639 7.822399 2.460840 5.391210 6.796481 21 C 6.493453 8.751366 3.730162 4.830020 7.663102 22 C 7.220343 9.469324 4.874548 3.508034 8.277821 23 C 7.151558 9.348815 5.086615 2.591456 8.110724 24 C 6.331524 8.480388 4.247782 3.510869 7.290614 25 C 5.495794 7.678249 2.867030 4.833140 6.592575 26 C 4.047800 4.375076 4.429344 11.356320 4.673522 27 C 4.427000 4.466423 5.190008 11.531327 4.796120 28 C 5.519064 5.054720 6.539373 12.847350 5.656075 29 C 6.211267 5.533486 7.210301 13.932694 6.339043 30 C 5.947885 5.455643 6.688420 13.798166 6.246267 31 C 4.934777 4.898441 5.362026 12.575456 5.464418 32 H 2.099310 2.149225 6.308746 9.585632 1.081598 33 H 3.231160 2.146963 6.147781 12.257583 3.143788 34 H 3.198255 4.959858 1.940036 8.170487 4.321218 35 H 5.080252 6.138089 3.321387 10.944605 6.141166 36 H 6.850750 8.902055 3.348495 7.711348 8.151809 37 H 6.858257 9.078444 4.070718 5.633920 8.056165 38 H 8.050612 10.283092 5.833969 3.487421 9.077159 39 H 6.597278 8.623202 4.888288 3.493157 7.431725 40 H 5.087814 7.157528 2.517922 5.648651 6.159750 41 H 4.208776 4.508557 4.934875 10.726431 4.582084 42 H 7.160704 6.261816 8.283993 14.935699 7.167752 43 H 6.743655 6.137931 7.447231 14.707749 7.019588 44 H 3.253562 3.964676 4.090120 10.980793 4.115315 45 H 2.502577 4.182253 2.757487 9.223708 3.735549 46 H 5.619888 6.927980 2.987942 9.629828 6.637203 47 H 6.623555 7.908473 3.466875 10.530162 7.726162 48 H 6.082413 6.931897 4.177894 11.320040 6.979337 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965324 2.520032 1.502987 2.479413 17 C 7.200629 4.781520 4.814409 3.912116 4.671194 18 C 6.653073 4.379663 4.269475 3.668593 4.344505 19 C 10.345582 8.967808 8.932332 8.917768 9.256021 20 C 7.362029 5.360788 5.283602 4.931353 5.474616 21 C 8.355217 6.404929 6.529026 6.143691 6.764601 22 C 9.231560 7.485495 7.596222 7.341411 7.878846 23 C 9.227472 7.676948 7.631444 7.540366 7.927110 24 C 8.336142 6.830754 6.599264 6.595191 6.865327 25 C 7.360791 5.630809 5.342881 5.233300 5.556211 26 C 3.298544 2.513518 1.523521 2.534446 2.996441 27 C 3.697011 3.578311 2.531584 3.620626 3.664308 28 C 4.367181 4.718797 3.806458 4.768364 4.659545 29 C 4.692716 5.077796 4.349494 5.121802 5.099160 30 C 4.379334 4.391188 3.847979 4.419980 4.640407 31 C 3.689190 3.108520 2.562031 3.122545 3.617474 32 H 3.127793 4.450581 5.212159 6.616901 7.616005 33 H 1.081251 2.861440 3.567821 4.866343 5.897123 34 H 4.331510 2.644312 1.922164 2.491938 3.088019 35 H 4.919493 2.741594 2.168124 1.093890 2.155003 36 H 8.121473 5.739902 5.873735 4.948482 5.670686 37 H 8.602692 6.557155 6.819691 6.309596 7.042942 38 H 10.072297 8.348290 8.559048 8.273624 8.858613 39 H 8.581117 7.288063 6.941267 7.071714 7.207644 40 H 6.804875 5.139564 4.623176 4.606738 4.782828 41 H 3.967102 3.815766 2.721548 3.861045 3.816143 42 H 5.525348 6.125502 5.433292 6.173160 6.064324 43 H 5.038026 5.072266 4.697019 5.094321 5.353672 44 H 2.734473 1.091648 2.187360 2.820472 4.229288 45 H 3.303462 1.091639 2.176962 2.726909 4.170089 46 H 6.042054 4.213961 2.776881 2.166411 1.092301 47 H 6.835200 4.710727 3.511545 2.171984 1.093121 48 H 5.861904 4.238158 2.825154 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229200 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941110 3.761870 2.452637 2.423041 25 C 4.156104 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755245 10.300164 6.765642 27 C 4.871232 7.236133 6.556593 10.540030 7.376694 28 C 6.125652 8.527965 7.909055 11.876573 8.756628 29 C 6.573434 8.982762 8.551637 12.922251 9.550057 30 C 5.866977 8.208797 7.960308 12.737007 9.094015 31 C 4.524783 6.846641 6.606910 11.493844 7.764302 32 H 6.732510 7.888350 6.999154 8.828257 7.084293 33 H 5.726784 7.628273 7.211461 11.266652 8.067326 34 H 2.451103 4.200377 3.185382 7.108879 3.792864 35 H 2.118397 4.258543 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937839 37 H 4.826420 2.740228 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181797 5.880671 4.631872 2.674021 3.406832 40 H 3.774983 4.030344 2.683311 4.593831 2.150249 41 H 4.889461 7.136066 6.280206 9.778161 6.913795 42 H 7.638220 10.049855 9.628576 13.940957 10.620975 43 H 6.510790 8.766361 8.659657 13.628460 9.868003 44 H 3.388299 5.143698 5.011403 9.887132 6.131579 45 H 2.546024 3.913074 3.528335 8.131804 4.476687 46 H 2.764299 4.797998 4.187324 8.566614 5.081698 47 H 2.690421 4.481700 4.391618 9.421605 5.574937 48 H 3.434131 5.704594 5.400962 10.235587 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037593 9.080598 9.038034 7.930065 6.717725 27 C 8.707723 9.617747 9.376163 8.155205 7.068189 28 C 10.090592 11.001335 10.736284 9.493945 8.430756 29 C 10.847248 11.857693 11.719387 10.531996 9.387518 30 C 10.325623 11.435614 11.459812 10.366931 9.134058 31 C 8.970771 10.104162 10.188847 9.147711 7.883554 32 H 7.856346 8.302389 8.032860 7.270401 6.765250 33 H 9.090407 10.050058 10.099612 9.188398 8.134006 34 H 5.120945 6.012342 5.856927 4.738836 3.549831 35 H 6.800446 8.070159 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057898 8.684972 7.412169 6.426453 42 H 11.924948 12.924538 12.757689 11.549909 10.427115 43 H 11.052800 12.215037 12.322643 11.275971 10.010502 44 H 7.097348 8.255516 8.567673 7.788498 6.551794 45 H 5.418690 6.521394 6.821676 6.100867 4.908246 46 H 6.437718 7.422975 7.300836 6.143230 4.914347 47 H 6.771937 7.925513 8.078719 7.113218 5.803297 48 H 7.827888 8.929390 8.929060 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649032 5.638966 6.474514 7.246092 7.254675 33 H 3.121884 3.604817 4.014636 4.035514 3.598849 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036918 4.994001 5.048545 4.095295 36 H 7.295111 8.312033 9.598532 10.022269 9.203340 37 H 8.338218 9.149169 10.518452 11.160988 10.515023 38 H 10.059375 10.641799 12.027389 12.854194 12.386076 39 H 8.155162 8.195959 9.481304 10.612256 10.588801 40 H 5.896994 6.131482 7.471940 8.478047 8.316516 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910840 4.965855 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425713 46 H 3.320580 3.653287 4.737905 5.443980 5.226277 47 H 4.006249 4.726050 5.640885 5.962969 5.409423 48 H 2.663624 3.188248 3.928241 4.239079 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506820 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951918 4.910492 0.000000 35 H 2.824020 7.117038 4.795807 3.492951 0.000000 36 H 7.843566 8.688661 8.556258 5.241771 5.201963 37 H 9.137483 8.315073 9.275425 5.649698 6.813026 38 H 11.038942 9.057753 10.896017 7.036243 8.940052 39 H 9.446151 7.324232 9.455390 5.024251 8.080819 40 H 7.124814 6.403546 7.536328 2.762079 5.623165 41 H 3.368415 5.283113 4.149025 3.165931 4.518272 42 H 3.389596 8.032557 4.802502 6.928984 6.056090 43 H 2.135099 8.047864 4.126000 6.554353 4.566537 44 H 2.794040 5.150831 2.702174 3.633598 2.572180 45 H 4.099030 4.582080 3.798093 2.546474 3.019067 46 H 4.247925 7.379907 6.214277 2.662283 3.061599 47 H 4.429269 8.570763 6.827303 3.900314 2.516917 48 H 3.068387 7.874467 5.718100 3.756733 2.475625 36 37 38 39 40 36 H 0.000000 37 H 2.309156 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815023 10.103616 7.350904 5.444929 42 H 11.085363 12.244297 13.926225 11.589043 9.497613 43 H 9.711223 11.158571 13.134054 11.550447 9.235041 44 H 6.035326 7.109092 9.065088 8.302755 6.104970 45 H 4.819058 5.519169 7.341711 6.673110 4.592433 46 H 5.809605 6.874470 8.449170 6.369746 4.033465 47 H 5.372397 6.959682 8.856036 7.531677 5.145070 48 H 6.701140 8.108012 9.919668 8.081811 5.695770 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965282 4.514081 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492366 6.400424 6.061844 4.762898 4.395575 47 H 4.894388 6.878353 5.989848 4.918713 4.817699 48 H 3.550531 5.137175 4.551638 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213721106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000033 -0.000010 0.000016 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3045 2472. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000088 -0.000000994 -0.000000753 2 9 -0.000000006 -0.000000214 -0.000000173 3 9 0.000000994 0.000001359 0.000000530 4 8 0.000000238 0.000000377 0.000000118 5 7 -0.000000581 0.000000420 0.000000623 6 7 -0.000000747 0.000000230 0.000000614 7 7 -0.000000926 0.000001048 0.000001249 8 7 0.000000146 -0.000000294 -0.000000357 9 7 -0.000000289 -0.000000068 0.000000040 10 6 -0.000000920 0.000000584 0.000001039 11 6 -0.000000689 0.000000204 0.000000697 12 6 -0.000000520 -0.000000004 0.000000305 13 6 0.000000121 0.000000164 -0.000000034 14 6 0.000000242 -0.000000247 -0.000000373 15 6 0.000000850 -0.000000101 -0.000000599 16 6 0.000000110 -0.000000568 -0.000000434 17 6 -0.000000313 -0.000001152 -0.000000792 18 6 -0.000000134 -0.000000601 -0.000000526 19 6 -0.000000166 -0.000000249 0.000000036 20 6 -0.000000160 -0.000000559 -0.000000338 21 6 -0.000000359 -0.000000740 -0.000000336 22 6 -0.000000445 -0.000000724 -0.000000323 23 6 -0.000000268 -0.000000273 -0.000000128 24 6 0.000000123 -0.000000049 -0.000000044 25 6 0.000000084 -0.000000265 -0.000000258 26 6 0.000000284 0.000000368 0.000000112 27 6 0.000000497 0.000000767 0.000000325 28 6 0.000000665 0.000000981 0.000000453 29 6 0.000000625 0.000000827 0.000000280 30 6 0.000000365 0.000000417 0.000000124 31 6 0.000000243 0.000000151 0.000000079 32 1 -0.000000999 0.000000864 0.000001293 33 1 -0.000000629 0.000000443 0.000000735 34 1 0.000000176 0.000000136 0.000000082 35 1 0.000000135 -0.000000525 -0.000000484 36 1 -0.000000368 -0.000001365 -0.000000889 37 1 -0.000000597 -0.000001125 -0.000000563 38 1 -0.000000658 -0.000000919 -0.000000381 39 1 0.000000271 0.000000268 0.000000054 40 1 0.000000316 0.000000080 -0.000000145 41 1 0.000000606 0.000000888 0.000000357 42 1 0.000000756 0.000001011 0.000000365 43 1 0.000000306 0.000000271 0.000000035 44 1 -0.000000525 -0.000000269 0.000000125 45 1 -0.000000547 -0.000000227 0.000000098 46 1 0.000000915 0.000000044 -0.000000445 47 1 0.000000908 -0.000000392 -0.000000879 48 1 0.000000960 0.000000025 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001365 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000034 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -3.37D-11 DEPred=-3.52D-11 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.83331557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 -0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00000 -0.00000 3.11787 D3 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87256 -0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 -0.00518 D11 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10432 -0.00000 0.00000 -0.00001 -0.00001 -3.10432 D13 0.04525 0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58357 0.00000 0.00000 0.00001 0.00001 -1.58356 D15 2.55361 0.00000 0.00000 0.00001 0.00001 2.55361 D16 0.51160 0.00000 0.00000 0.00001 0.00001 0.51161 D17 1.51154 0.00000 0.00000 0.00001 0.00001 1.51155 D18 -0.63448 0.00000 0.00000 0.00001 0.00001 -0.63447 D19 -2.67648 0.00000 0.00000 0.00001 0.00001 -2.67647 D20 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 0.00000 0.00000 0.00415 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01294 0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D30 0.90108 0.00000 0.00000 0.00001 0.00001 0.90108 D31 3.01984 0.00000 0.00000 0.00001 0.00001 3.01985 D32 -1.15020 0.00000 0.00000 0.00001 0.00001 -1.15019 D33 3.03378 0.00000 0.00000 0.00001 0.00001 3.03379 D34 -1.13063 0.00000 0.00000 0.00001 0.00001 -1.13063 D35 0.98251 0.00000 0.00000 0.00001 0.00001 0.98251 D36 -1.16052 0.00000 0.00000 0.00001 0.00001 -1.16052 D37 0.95824 0.00000 0.00000 0.00001 0.00001 0.95825 D38 3.07139 0.00000 0.00000 0.00001 0.00001 3.07139 D39 -1.04338 0.00000 0.00000 0.00000 0.00000 -1.04338 D40 1.08499 0.00000 0.00000 0.00000 0.00000 1.08499 D41 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13419 D42 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D43 -1.02970 0.00000 0.00000 0.00000 0.00000 -1.02970 D44 1.03430 0.00000 0.00000 0.00000 0.00000 1.03431 D45 1.01971 -0.00000 0.00000 0.00000 0.00000 1.01971 D46 -3.13511 -0.00000 0.00000 0.00000 0.00000 -3.13511 D47 -1.07110 0.00000 0.00000 0.00000 0.00000 -1.07110 D48 -0.01880 0.00000 0.00000 0.00000 0.00000 -0.01880 D49 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D50 2.06341 0.00000 0.00000 0.00000 0.00000 2.06342 D51 -1.05967 -0.00000 0.00000 0.00000 0.00000 -1.05967 D52 -2.11629 0.00000 0.00000 0.00000 0.00000 -2.11628 D53 1.04382 0.00000 0.00000 0.00000 0.00000 1.04382 D54 1.00294 0.00000 0.00000 0.00001 0.00001 1.00294 D55 3.09919 0.00000 0.00000 0.00001 0.00001 3.09919 D56 -1.09086 0.00000 0.00000 0.00001 0.00001 -1.09085 D57 -1.13509 0.00000 0.00000 0.00001 0.00001 -1.13508 D58 0.96116 0.00000 0.00000 0.00001 0.00001 0.96117 D59 3.05431 0.00000 0.00000 0.00001 0.00001 3.05431 D60 3.08215 0.00000 0.00000 0.00001 0.00001 3.08216 D61 -1.10478 0.00000 0.00000 0.00001 0.00001 -1.10478 D62 0.98836 0.00000 0.00000 0.00001 0.00001 0.98837 D63 2.35942 0.00000 0.00000 -0.00000 -0.00000 2.35942 D64 -0.80839 0.00000 0.00000 -0.00000 -0.00000 -0.80839 D65 -1.77615 -0.00000 0.00000 -0.00000 -0.00000 -1.77615 D66 1.33923 -0.00000 0.00000 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0.00000 0.00000 -3.14063 D85 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 -0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 -0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 -0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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=-1.119035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972967 6.685673 2 9 0 -2.018488 10.802728 2.800190 3 9 0 2.366576 9.395217 -0.054845 4 8 0 1.083378 8.432579 4.455566 5 7 0 1.115331 11.190451 5.099051 6 7 0 2.097019 10.918155 5.982095 7 7 0 2.730044 12.575651 4.579130 8 7 0 -0.484682 7.382120 6.489046 9 7 0 3.758509 4.215863 11.982160 10 6 0 3.039210 11.773544 5.629288 11 6 0 1.511142 12.175291 4.271200 12 6 0 -0.112705 10.433345 5.106645 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349037 8.335053 4.371638 15 6 0 -1.352171 7.108866 3.451824 16 6 0 -1.469124 7.889809 5.802129 17 6 0 -2.181894 7.279904 8.045554 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977799 4.698286 11.269392 20 6 0 0.125556 6.445498 8.681324 21 6 0 -0.111896 6.374191 10.061048 22 6 0 0.817385 5.800584 10.912231 23 6 0 2.015280 5.290111 10.393831 24 6 0 2.267855 5.364707 9.018327 25 6 0 1.329320 5.937631 8.175089 26 6 0 0.056488 9.651385 2.723856 27 6 0 1.173932 9.306747 1.963452 28 6 0 1.281482 9.742303 0.651787 29 6 0 0.308411 10.522354 0.047124 30 6 0 -0.810993 10.873873 0.793773 31 6 0 -0.916154 10.437339 2.103755 32 1 0 3.982965 11.823870 6.155259 33 1 0 0.886131 12.564629 3.479442 34 1 0 0.931540 8.013622 5.323168 35 1 0 -2.212457 8.963227 4.133946 36 1 0 -2.731946 7.071860 8.951963 37 1 0 -1.024010 6.787120 10.479760 38 1 0 0.627647 5.752024 11.979098 39 1 0 3.196191 4.971139 8.618309 40 1 0 1.519937 5.990327 7.109037 41 1 0 1.954614 8.701580 2.407151 42 1 0 0.428277 10.844594 -0.981048 43 1 0 -1.604694 11.481728 0.373492 44 1 0 -0.937383 11.088952 4.820669 45 1 0 -0.265807 10.108327 6.137470 46 1 0 -0.463404 6.500620 3.634179 47 1 0 -2.239514 6.496782 3.633177 48 1 0 -1.354678 7.415214 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709115 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430685 3.905882 5.599208 2.832129 0.000000 6 N 5.895806 5.203388 6.231906 3.088017 1.348193 7 N 7.617021 5.371820 5.632140 4.460025 2.190068 8 N 2.554162 5.259352 7.416519 2.774404 4.358385 9 N 9.345095 12.691299 13.177735 9.032532 10.149309 10 C 7.181373 5.875933 6.198245 4.045361 2.079052 11 C 6.595163 4.062769 5.212988 3.771587 1.346074 12 C 4.082153 3.014662 5.819410 2.420244 1.442685 13 C 4.030377 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001172 5.875669 2.435815 3.841293 15 C 3.714198 3.809623 5.599394 2.948154 5.045915 16 C 1.736538 4.218831 7.161215 2.936511 4.250642 17 C 1.714008 6.320667 9.527833 4.987853 5.903046 18 C 2.541483 6.340432 8.785208 4.086975 5.318444 19 C 8.186117 11.573870 12.274897 7.997624 9.148229 20 C 3.980877 7.626934 9.489135 4.766859 6.027182 21 C 4.697982 8.715910 10.844387 6.089915 7.023095 22 C 6.071661 9.943281 11.644662 6.977583 7.933001 23 C 6.761598 10.213894 11.231658 6.782812 7.978635 24 C 6.292321 9.306452 9.928606 5.624377 7.115359 25 C 4.977391 7.985394 8.986802 4.485543 6.090970 26 C 5.255757 2.374225 3.622611 2.353468 3.021825 27 C 6.417351 3.623484 2.346008 2.642537 3.658382 28 C 7.585746 4.077983 1.340607 4.027824 4.680054 29 C 7.827120 3.615584 2.348804 4.939848 5.159404 30 C 6.910542 2.342822 3.606040 4.791376 4.727194 31 C 5.590318 1.354131 4.064713 3.680789 3.696743 32 H 7.958654 6.951019 6.861229 4.774664 3.120917 33 H 6.794824 3.464461 4.972733 4.250360 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190024 35 H 2.837852 2.280415 6.220943 3.353738 4.118996 36 H 2.449670 7.229987 10.607333 6.051928 6.827098 37 H 4.422245 8.722952 11.369967 6.590867 7.274485 38 H 6.770293 10.805739 12.693011 7.999787 8.783472 39 H 7.118045 9.749401 9.771608 5.811537 7.442782 40 H 4.918925 7.365176 7.976922 3.632641 5.589726 41 H 6.558009 4.511634 2.590806 2.242190 3.761010 42 H 8.860998 4.504017 2.591438 5.983624 6.128562 43 H 7.348245 2.553650 4.506439 5.760762 5.460246 44 H 4.157614 2.309340 6.128256 3.357542 2.073989 45 H 3.482603 3.832952 6.766294 2.730793 2.038834 46 H 4.209664 4.649942 5.476896 2.607620 5.160695 47 H 3.466773 4.391343 6.574078 3.932588 5.952672 48 H 4.608274 3.474730 4.879400 3.345547 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407462 6.399611 0.000000 9 N 9.147790 11.213771 7.629165 0.000000 10 C 1.320563 1.357126 5.695753 9.899239 0.000000 11 C 2.202454 1.319406 5.645941 11.307611 2.083457 12 C 2.425765 3.598468 3.370367 10.045700 3.464658 13 C 3.299296 4.400740 2.971882 10.016486 4.284943 14 C 4.597966 5.887668 2.477622 10.048622 5.715034 15 C 5.727990 6.915276 3.170477 10.356406 6.766446 16 C 4.681948 6.409825 1.303353 8.889253 5.953011 17 C 5.983630 8.011752 2.305145 7.757165 7.300073 18 C 5.197033 7.331411 1.377311 6.860092 6.498367 19 C 8.210849 10.337982 6.484091 1.162016 9.048415 20 C 5.583652 7.822413 2.460840 5.391210 6.796498 21 C 6.493441 8.751352 3.730159 4.830020 7.663092 22 C 7.220335 9.469317 4.874545 3.508034 8.277816 23 C 7.151572 9.348836 5.086615 2.591456 8.110747 24 C 6.331562 8.480437 4.247785 3.510868 7.290663 25 C 5.495835 7.678298 2.867034 4.833140 6.592625 26 C 4.047789 4.375075 4.429344 11.356323 4.673513 27 C 4.426987 4.466429 5.190009 11.531333 4.796113 28 C 5.519050 5.054723 6.539373 12.847357 5.656064 29 C 6.211253 5.533482 7.210301 13.932699 6.339030 30 C 5.947872 5.455633 6.688420 13.798169 6.246253 31 C 4.934766 4.898431 5.362025 12.575458 5.464406 32 H 2.099309 2.149225 6.308758 9.585663 1.081598 33 H 3.231160 2.146963 6.147784 12.257596 3.143787 34 H 3.198255 4.959871 1.940039 8.170490 4.321226 35 H 5.080255 6.138088 3.321387 10.944605 6.141168 36 H 6.850767 8.902063 3.348495 7.711344 8.151824 37 H 6.858225 9.078405 4.070712 5.633921 8.056131 38 H 8.050591 10.283068 5.833965 3.487421 9.077138 39 H 6.597333 8.623275 4.888293 3.493156 7.431797 40 H 5.087879 7.157603 2.517930 5.648651 6.159825 41 H 4.208765 4.508571 4.934877 10.726439 4.582082 42 H 7.160690 6.261811 8.283992 14.935705 7.167738 43 H 6.743643 6.137916 7.447229 14.707751 7.019572 44 H 3.253563 3.964674 4.090113 10.980788 4.115315 45 H 2.502580 4.182252 2.757484 9.223701 3.735549 46 H 5.619884 6.927991 2.987936 9.629822 6.637206 47 H 6.623555 7.908476 3.466879 10.530166 7.726164 48 H 6.082401 6.931893 4.177891 11.320036 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876955 3.914954 2.558541 1.532841 0.000000 16 C 5.439769 2.965323 2.520032 1.502987 2.479412 17 C 7.200631 4.781518 4.814409 3.912116 4.671194 18 C 6.653077 4.379660 4.269475 3.668593 4.344504 19 C 10.345597 8.967807 8.932334 8.917768 9.256019 20 C 7.362036 5.360786 5.283602 4.931353 5.474614 21 C 8.355200 6.404907 6.529014 6.143687 6.764604 22 C 9.231548 7.485477 7.596213 7.341408 7.878848 23 C 9.227485 7.676947 7.631445 7.540366 7.927109 24 C 8.336180 6.830770 6.599276 6.595194 6.865321 25 C 7.360829 5.630828 5.342895 5.233303 5.556204 26 C 3.298545 2.513518 1.523521 2.534445 2.996441 27 C 3.697020 3.578312 2.531584 3.620624 3.664305 28 C 4.367188 4.718799 3.806458 4.768362 4.659542 29 C 4.692716 5.077797 4.349494 5.121800 5.099159 30 C 4.379327 4.391189 3.847979 4.419979 4.640408 31 C 3.689182 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212157 6.616902 7.616003 33 H 1.081251 2.861439 3.567827 4.866344 5.897127 34 H 4.331520 2.644312 1.922165 2.491939 3.088017 35 H 4.919491 2.741596 2.168124 1.093890 2.155003 36 H 8.121475 5.739902 5.873735 4.948482 5.670686 37 H 8.602651 6.557117 6.819669 6.309587 7.042946 38 H 10.072270 8.348263 8.559033 8.273619 8.858617 39 H 8.581174 7.288091 6.941287 7.071720 7.207637 40 H 6.804938 5.139601 4.623203 4.606746 4.782817 41 H 3.967116 3.815768 2.721548 3.861043 3.816138 42 H 5.525347 6.125504 5.433292 6.173158 6.064323 43 H 5.038015 5.072266 4.697019 5.094320 5.353674 44 H 2.734470 1.091648 2.187360 2.820469 4.229287 45 H 3.303461 1.091639 2.176962 2.726913 4.170090 46 H 6.042063 4.213962 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861901 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761870 2.452637 2.423041 25 C 4.156107 3.761263 2.484606 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236133 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573432 8.982761 8.551636 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737009 9.094014 31 C 4.524782 6.846639 6.606909 11.493846 7.764301 32 H 6.732519 7.888367 6.999171 8.828288 7.084314 33 H 5.726783 7.628268 7.211461 11.266665 8.067330 34 H 2.451106 4.200381 3.185384 7.108882 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937838 37 H 4.826414 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880667 4.631872 2.674021 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778168 6.913798 42 H 7.638218 10.049853 9.628575 13.940963 10.620976 43 H 6.510788 8.766358 8.659655 13.628461 9.868002 44 H 3.388292 5.143689 5.011395 9.887127 6.131571 45 H 2.546026 3.913075 3.528332 8.131798 4.476682 46 H 2.764295 4.797992 4.187318 8.566607 5.081692 47 H 2.690424 4.481705 4.391622 9.421609 5.574942 48 H 3.434131 5.704595 5.400960 10.235582 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038036 7.930077 6.717738 27 C 8.707715 9.617741 9.376168 8.155220 7.068204 28 C 10.090584 11.001329 10.736289 9.493960 8.430770 29 C 10.847239 11.857686 11.719391 10.532010 9.387532 30 C 10.325612 11.435605 11.459814 10.366943 9.134070 31 C 8.970759 10.104153 10.188848 9.147722 7.883566 32 H 7.856340 8.302388 8.032888 7.270458 6.765305 33 H 9.090386 10.050044 10.099622 9.188432 8.134040 34 H 5.120937 6.012336 5.856930 4.738849 3.549847 35 H 6.800442 8.070155 8.399507 7.541865 6.166786 36 H 2.929415 4.249299 5.271601 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262526 9.057894 8.684979 7.412185 6.426469 42 H 11.924939 12.924532 12.757693 11.549923 10.427128 43 H 11.052788 12.215027 12.322643 11.275982 10.010513 44 H 7.097321 8.255493 8.567666 7.788508 6.551807 45 H 5.418665 6.521372 6.821670 6.100878 4.908261 46 H 6.437716 7.422972 7.300829 6.143219 4.914334 47 H 6.771951 7.925526 8.078724 7.113215 5.803291 48 H 7.827888 8.929390 8.929055 7.816106 6.534946 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649022 5.638956 6.474500 7.246076 7.254658 33 H 3.121892 3.604837 4.014656 4.035525 3.598848 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095293 36 H 7.295110 8.312033 9.598531 10.022267 9.203338 37 H 8.338197 9.149151 10.518434 11.160968 10.515002 38 H 10.059361 10.641788 12.027378 12.854181 12.386061 39 H 8.155183 8.195983 9.481328 10.612279 10.588822 40 H 5.897020 6.131509 7.471965 8.478071 8.316538 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729653 3.974618 4.910846 4.965861 4.034616 45 H 3.459109 4.487516 5.711462 6.131351 5.425715 46 H 3.320587 3.653293 4.737911 5.443988 5.226286 47 H 4.006246 4.726045 5.640878 5.962963 5.409419 48 H 2.663620 3.188237 3.928231 4.239074 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506806 0.000000 33 H 3.109037 4.159219 0.000000 34 H 4.433170 4.951925 4.910504 0.000000 35 H 2.824019 7.117040 4.795803 3.492953 0.000000 36 H 7.843564 8.688682 8.556254 5.241774 5.201964 37 H 9.137460 8.315044 9.275381 5.649683 6.813017 38 H 11.038926 9.057736 10.895988 7.036233 8.940047 39 H 9.446170 7.324313 9.455444 5.024271 8.080826 40 H 7.124837 6.403626 7.536386 2.762112 5.623173 41 H 3.368415 5.283107 4.149049 3.165931 4.518270 42 H 3.389596 8.032539 4.802513 6.928984 6.056086 43 H 2.135099 8.047846 4.125992 6.554353 4.566535 44 H 2.794042 5.150831 2.702169 3.633597 2.572180 45 H 4.099031 4.582081 3.798090 2.546471 3.019075 46 H 4.247933 7.379909 6.214290 2.662280 3.061599 47 H 4.429266 8.570766 6.827303 3.900316 2.516913 48 H 3.068389 7.874456 5.718102 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309174 0.000000 38 H 4.710879 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956861 2.475171 0.000000 41 H 8.213062 8.815008 10.103608 7.350931 5.444958 42 H 11.085361 12.244278 13.926213 11.589067 9.497637 43 H 9.711220 11.158548 13.134038 11.550466 9.235062 44 H 6.035319 7.109048 9.065055 8.302778 6.105000 45 H 4.819061 5.519127 7.341679 6.673132 4.592467 46 H 5.809598 6.874470 8.449169 6.369733 4.033445 47 H 5.372401 6.959702 8.856053 7.531667 5.145053 48 H 6.701141 8.108014 9.919669 8.081801 5.695758 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459625 5.965288 4.514085 0.000000 45 H 4.563385 7.190072 6.074726 1.773867 0.000000 46 H 3.492369 6.400432 6.061853 4.762899 4.395574 47 H 4.894383 6.878346 5.989844 4.918710 4.817704 48 H 3.550516 5.137170 4.551642 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211260118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000018 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2647 425. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3110 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000252 -0.000001028 -0.000000844 2 9 -0.000000059 -0.000000192 -0.000000155 3 9 0.000000902 0.000001400 0.000000597 4 8 0.000000222 0.000000369 0.000000134 5 7 -0.000000466 -0.000000026 0.000000569 6 7 -0.000000857 0.000000627 0.000000621 7 7 -0.000000606 0.000000560 0.000000783 8 7 -0.000000160 -0.000000376 -0.000000244 9 7 -0.000000272 -0.000000113 0.000000056 10 6 -0.000000971 0.000000659 0.000001403 11 6 -0.000001048 0.000000727 0.000001089 12 6 -0.000000251 -0.000000056 0.000000186 13 6 0.000000091 0.000000081 0.000000093 14 6 0.000000278 -0.000000300 -0.000000417 15 6 0.000000793 -0.000000203 -0.000000543 16 6 0.000000312 -0.000000609 -0.000000370 17 6 -0.000000073 -0.000001086 -0.000000673 18 6 0.000000133 -0.000000674 -0.000000658 19 6 -0.000000131 -0.000000205 0.000000067 20 6 -0.000000146 -0.000000548 -0.000000445 21 6 -0.000000404 -0.000000825 -0.000000555 22 6 -0.000000547 -0.000000678 -0.000000290 23 6 -0.000000169 -0.000000338 -0.000000191 24 6 0.000000020 0.000000017 -0.000000188 25 6 -0.000000008 -0.000000090 -0.000000145 26 6 0.000000308 0.000000305 0.000000114 27 6 0.000000534 0.000000749 0.000000332 28 6 0.000000763 0.000000981 0.000000307 29 6 0.000000614 0.000000818 0.000000321 30 6 0.000000354 0.000000409 0.000000141 31 6 0.000000214 0.000000200 -0.000000038 32 1 -0.000000975 0.000000873 0.000001274 33 1 -0.000000645 0.000000478 0.000000698 34 1 0.000000122 0.000000227 0.000000028 35 1 0.000000164 -0.000000454 -0.000000475 36 1 -0.000000421 -0.000001340 -0.000000820 37 1 -0.000000642 -0.000001152 -0.000000537 38 1 -0.000000667 -0.000000962 -0.000000327 39 1 0.000000283 0.000000297 0.000000091 40 1 0.000000339 0.000000066 -0.000000045 41 1 0.000000599 0.000000905 0.000000391 42 1 0.000000771 0.000001014 0.000000375 43 1 0.000000310 0.000000268 0.000000037 44 1 -0.000000547 -0.000000232 0.000000103 45 1 -0.000000569 -0.000000256 0.000000049 46 1 0.000000889 0.000000100 -0.000000496 47 1 0.000000924 -0.000000403 -0.000000869 48 1 0.000000946 0.000000015 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000057 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= 2.05D-11 DEPred=-1.12D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-6.58579657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177670D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 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-3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.245592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972968 6.685678 2 9 0 -2.018491 10.802732 2.800185 3 9 0 2.366570 9.395204 -0.054848 4 8 0 1.083372 8.432580 4.455566 5 7 0 1.115339 11.190447 5.099051 6 7 0 2.097014 10.918153 5.982110 7 7 0 2.730076 12.575617 4.579124 8 7 0 -0.484684 7.382130 6.489051 9 7 0 3.758520 4.215873 11.982156 10 6 0 3.039220 11.773524 5.629300 11 6 0 1.511171 12.175271 4.271191 12 6 0 -0.112704 10.433352 5.106641 13 6 0 -0.057036 9.194298 4.172751 14 6 0 -1.349044 8.335061 4.371642 15 6 0 -1.352187 7.108873 3.451830 16 6 0 -1.469128 7.889818 5.802135 17 6 0 -2.181897 7.279904 8.045557 18 6 0 -0.861542 7.036552 7.767933 19 6 0 2.977808 4.698297 11.269389 20 6 0 0.125556 6.445503 8.681325 21 6 0 -0.111918 6.374142 10.061042 22 6 0 0.817365 5.800538 10.912224 23 6 0 2.015287 5.290119 10.393829 24 6 0 2.267883 5.364768 9.018333 25 6 0 1.329345 5.937690 8.175096 26 6 0 0.056483 9.651383 2.723853 27 6 0 1.173926 9.306741 1.963451 28 6 0 1.281477 9.742293 0.651784 29 6 0 0.308407 10.522345 0.047119 30 6 0 -0.810996 10.873868 0.793768 31 6 0 -0.916158 10.437338 2.103751 32 1 0 3.982971 11.823846 6.155279 33 1 0 0.886172 12.564606 3.479421 34 1 0 0.931532 8.013627 5.323170 35 1 0 -2.212463 8.963239 4.133954 36 1 0 -2.731950 7.071859 8.951965 37 1 0 -1.024054 6.787026 10.479752 38 1 0 0.627608 5.751935 11.979086 39 1 0 3.196239 4.971243 8.618318 40 1 0 1.519981 5.990424 7.109049 41 1 0 1.954607 8.701574 2.407152 42 1 0 0.428274 10.844582 -0.981054 43 1 0 -1.604695 11.481725 0.373485 44 1 0 -0.937375 11.088965 4.820660 45 1 0 -0.265812 10.108338 6.137466 46 1 0 -0.463420 6.500626 3.634178 47 1 0 -2.239530 6.496791 3.633189 48 1 0 -1.354701 7.415221 2.402882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787178 0.000000 5 N 5.430694 3.905893 5.599209 2.832123 0.000000 6 N 5.895803 5.203398 6.231925 3.088021 1.348193 7 N 7.617030 5.371838 5.632128 4.460007 2.190068 8 N 2.554161 5.259355 7.416517 2.774402 4.358377 9 N 9.345096 12.691302 13.177725 9.032529 10.149296 10 C 7.181374 5.875948 6.198257 4.045355 2.079053 11 C 6.595177 4.062786 5.212973 3.771570 1.346074 12 C 4.082165 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714191 3.809618 5.599397 2.948158 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250641 17 C 1.714008 6.320676 9.527833 4.987852 5.903051 18 C 2.541484 6.340439 8.785206 4.086974 5.318443 19 C 8.186119 11.573873 12.274888 7.997621 9.148217 20 C 3.980877 7.626939 9.489131 4.766857 6.027177 21 C 4.697981 8.715933 10.844397 6.089930 7.023127 22 C 6.071660 9.943299 11.644669 6.977595 7.933025 23 C 6.761600 10.213897 11.231650 6.782809 7.978625 24 C 6.292324 9.306440 9.928583 5.624356 7.115312 25 C 4.977394 7.985381 8.986780 4.485519 6.090920 26 C 5.255761 2.374225 3.622611 2.353468 3.021830 27 C 6.417353 3.623484 2.346008 2.642536 3.658383 28 C 7.585750 4.077983 1.340607 4.027823 4.680057 29 C 7.827126 3.615584 2.348804 4.939848 5.159410 30 C 6.910549 2.342822 3.606040 4.791376 4.727203 31 C 5.590325 1.354131 4.064713 3.680789 3.696752 32 H 7.958650 6.951034 6.861248 4.774660 3.120918 33 H 6.794846 3.464481 4.972699 4.250339 2.136359 34 H 4.125038 4.779874 5.735082 0.975353 3.190015 35 H 2.837852 2.280416 6.220948 3.353738 4.118996 36 H 2.449669 7.229996 10.607333 6.051929 6.827104 37 H 4.422243 8.722990 11.369992 6.590896 7.274549 38 H 6.770291 10.805767 12.693027 7.999808 8.783517 39 H 7.118048 9.749376 9.771570 5.811503 7.442707 40 H 4.918930 7.365148 7.976883 3.632592 5.589639 41 H 6.558009 4.511634 2.590806 2.242189 3.761008 42 H 8.861004 4.504017 2.591438 5.983623 6.128568 43 H 7.348253 2.553651 4.506439 5.760762 5.460257 44 H 4.157635 2.309342 6.128250 3.357542 2.073990 45 H 3.482610 3.832950 6.766294 2.730795 2.038834 46 H 4.209659 4.649936 5.476891 2.607622 5.160693 47 H 3.466761 4.391342 6.574083 3.932590 5.952672 48 H 4.608266 3.474722 4.879408 3.345554 5.255735 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407450 6.399595 0.000000 9 N 9.147770 11.213737 7.629165 0.000000 10 C 1.320563 1.357126 5.695737 9.899205 0.000000 11 C 2.202454 1.319406 5.645932 11.307589 2.083457 12 C 2.425764 3.598468 3.370368 10.045701 3.464658 13 C 3.299301 4.400734 2.971882 10.016485 4.284943 14 C 4.597965 5.887664 2.477623 10.048623 5.715031 15 C 5.727994 6.915270 3.170480 10.356410 6.766446 16 C 4.681941 6.409819 1.303353 8.889253 5.953003 17 C 5.983623 8.011755 2.305144 7.757167 7.300067 18 C 5.197023 7.331403 1.377311 6.860093 6.498354 19 C 8.210830 10.337949 6.484091 1.162016 9.048382 20 C 5.583638 7.822397 2.460840 5.391211 6.796478 21 C 6.493466 8.751380 3.730163 4.830020 7.663116 22 C 7.220354 9.469336 4.874549 3.508034 8.277832 23 C 7.151553 9.348808 5.086616 2.591456 8.110717 24 C 6.331503 8.480362 4.247781 3.510869 7.290587 25 C 5.495773 7.678225 2.867030 4.833140 6.592550 26 C 4.047803 4.375075 4.429344 11.356320 4.673523 27 C 4.427003 4.466420 5.190007 11.531327 4.796122 28 C 5.519069 5.054718 6.539372 12.847349 5.656078 29 C 6.211271 5.533487 7.210300 13.932694 6.339048 30 C 5.947889 5.455646 6.688420 13.798167 6.246272 31 C 4.934780 4.898442 5.362026 12.575457 5.464421 32 H 2.099310 2.149225 6.308739 9.585620 1.081598 33 H 3.231160 2.146963 6.147778 12.257578 3.143788 34 H 3.198252 4.959851 1.940035 8.170489 4.321214 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850760 8.902068 3.348495 7.711349 8.151819 37 H 6.858284 9.078474 4.070721 5.633920 8.056193 38 H 8.050632 10.283114 5.833971 3.487421 9.077180 39 H 6.597244 8.623161 4.888287 3.493157 7.431683 40 H 5.087776 7.157487 2.517921 5.648651 6.159707 41 H 4.208779 4.508551 4.934873 10.726431 4.582085 42 H 7.160709 6.261817 8.283992 14.935699 7.167757 43 H 6.743659 6.137935 7.447231 14.707750 7.019593 44 H 3.253561 3.964678 4.090120 10.980794 4.115316 45 H 2.502575 4.182253 2.757486 9.223708 3.735547 46 H 5.619889 6.927977 2.987942 9.629829 6.637202 47 H 6.623555 7.908471 3.466880 10.530168 7.726161 48 H 6.082412 6.931892 4.177894 11.320041 6.979335 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965327 2.520032 1.502987 2.479412 17 C 7.200640 4.781529 4.814413 3.912116 4.671188 18 C 6.653075 4.379667 4.269477 3.668593 4.344504 19 C 10.345576 8.967808 8.932333 8.917769 9.256023 20 C 7.362029 5.360791 5.283603 4.931353 5.474615 21 C 8.355232 6.404942 6.529033 6.143693 6.764598 22 C 9.231572 7.485505 7.596228 7.341413 7.878844 23 C 9.227468 7.676949 7.631445 7.540367 7.927112 24 C 8.336122 6.830745 6.599259 6.595191 6.865331 25 C 7.360772 5.630799 5.342875 5.233299 5.556215 26 C 3.298542 2.513519 1.523521 2.534446 2.996440 27 C 3.697007 3.578311 2.531584 3.620625 3.664306 28 C 4.367178 4.718798 3.806458 4.768363 4.659543 29 C 4.692716 5.077796 4.349494 5.121802 5.099158 30 C 4.379335 4.391189 3.847979 4.419980 4.640406 31 C 3.689191 3.108521 2.562031 3.122545 3.617474 32 H 3.127793 4.450581 5.212159 6.616899 7.616004 33 H 1.081251 2.861440 3.567818 4.866343 5.897120 34 H 4.331504 2.644311 1.922164 2.491937 3.088020 35 H 4.919495 2.741594 2.168124 1.093890 2.155004 36 H 8.121486 5.739913 5.873739 4.948481 5.670680 37 H 8.602720 6.557178 6.819703 6.309599 7.042937 38 H 10.072318 8.348307 8.559057 8.273626 8.858610 39 H 8.581084 7.288046 6.941257 7.071713 7.207651 40 H 6.804840 5.139543 4.623163 4.606737 4.782837 41 H 3.967096 3.815765 2.721547 3.861044 3.816141 42 H 5.525348 6.125503 5.433292 6.173160 6.064323 43 H 5.038029 5.072267 4.697020 5.094321 5.353671 44 H 2.734475 1.091648 2.187361 2.820474 4.229290 45 H 3.303462 1.091639 2.176962 2.726909 4.170089 46 H 6.042052 4.213962 2.776882 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238158 2.825152 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736402 6.609110 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027771 2.501814 3.716849 1.401822 22 C 5.975463 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423041 25 C 4.156104 3.761268 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755246 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756627 29 C 6.573434 8.982764 8.551638 12.922251 9.550057 30 C 5.866978 8.208800 7.960310 12.737007 9.094016 31 C 4.524785 6.846645 6.606912 11.493845 7.764303 32 H 6.732508 7.888356 6.999153 8.828246 7.084288 33 H 5.726786 7.628284 7.211464 11.266648 8.067327 34 H 2.451102 4.200378 3.185382 7.108880 3.792864 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603452 2.937840 37 H 4.826422 2.740225 2.728120 4.582708 2.161615 38 H 6.864515 5.069581 4.647754 2.671565 3.407098 39 H 6.181797 5.880673 4.631872 2.674021 3.406832 40 H 3.774982 4.030347 2.683312 4.593830 2.150249 41 H 4.889460 7.136065 6.280205 9.778160 6.913794 42 H 7.638220 10.049857 9.628577 13.940957 10.620975 43 H 6.510792 8.766365 8.659660 13.628461 9.868005 44 H 3.388302 5.143709 5.011409 9.887133 6.131582 45 H 2.546026 3.913085 3.528341 8.131805 4.476690 46 H 2.764297 4.797989 4.187320 8.566614 5.081695 47 H 2.690422 4.481694 4.391618 9.421611 5.574939 48 H 3.434131 5.704590 5.400960 10.235588 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037600 9.080604 9.038035 7.930059 6.717719 27 C 8.707728 9.617751 9.376163 8.155198 7.068182 28 C 10.090597 11.001340 10.736284 9.493939 8.430749 29 C 10.847254 11.857698 11.719387 10.531991 9.387512 30 C 10.325630 11.435620 11.459813 10.366926 9.134053 31 C 8.970778 10.104169 10.188849 9.147707 7.883549 32 H 7.856359 8.302399 8.032850 7.270371 6.765222 33 H 9.090422 10.050070 10.099609 9.188380 8.133989 34 H 5.120951 6.012347 5.856928 4.738831 3.549824 35 H 6.800448 8.070160 8.399507 7.541860 6.166781 36 H 2.929407 4.249295 5.271605 5.283644 4.287654 37 H 1.085257 2.133311 3.389057 3.872392 3.401661 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262537 9.057902 8.684971 7.412161 6.426445 42 H 11.924954 12.924544 12.757689 11.549903 10.427109 43 H 11.052808 12.215043 12.322644 11.275967 10.010497 44 H 7.097361 8.255527 8.567674 7.788489 6.551785 45 H 5.418704 6.521406 6.821677 6.100858 4.908235 46 H 6.437712 7.422970 7.300835 6.143233 4.914350 47 H 6.771933 7.925512 8.078724 7.113229 5.803308 48 H 7.827885 8.929388 8.929060 7.816116 6.534956 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649034 5.638969 6.474519 7.246098 7.254680 33 H 3.121880 3.604809 4.014629 4.035509 3.598848 34 H 3.194433 3.608132 4.993255 5.875259 5.633194 35 H 2.758630 4.036918 4.994001 5.048546 4.095297 36 H 7.295113 8.312033 9.598533 10.022271 9.203343 37 H 8.338230 9.149179 10.518462 11.160999 10.515036 38 H 10.059384 10.641807 12.027397 12.854203 12.386086 39 H 8.155151 8.195947 9.481292 10.612245 10.588791 40 H 5.896982 6.131468 7.471927 8.478035 8.316505 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974614 4.910841 4.965856 4.034613 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320581 3.653288 4.737906 5.443982 5.226279 47 H 4.006247 4.726048 5.640882 5.962966 5.409420 48 H 2.663622 3.188244 3.928237 4.239076 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506823 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951914 4.910486 0.000000 35 H 2.824022 7.117038 4.795810 3.492950 0.000000 36 H 7.843570 8.688670 8.556273 5.241772 5.201963 37 H 9.137496 8.315102 9.275453 5.649709 6.813030 38 H 11.038952 9.057775 10.896038 7.036251 8.940054 39 H 9.446141 7.324184 9.455360 5.024241 8.080817 40 H 7.124804 6.403500 7.536297 2.762062 5.623163 41 H 3.368415 5.283115 4.149015 3.165931 4.518272 42 H 3.389596 8.032563 4.802498 6.928983 6.056091 43 H 2.135099 8.047870 4.126002 6.554352 4.566539 44 H 2.794041 5.150831 2.702177 3.633597 2.572183 45 H 4.099030 4.582078 3.798094 2.546473 3.019066 46 H 4.247927 7.379906 6.214274 2.662284 3.061599 47 H 4.429267 8.570763 6.827300 3.900316 2.516916 48 H 3.068385 7.874465 5.718095 3.756732 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309149 0.000000 38 H 4.710869 2.459146 0.000000 39 H 6.298200 4.957104 4.301407 0.000000 40 H 4.758650 4.297479 4.956860 2.475169 0.000000 41 H 8.213061 8.815032 10.103624 7.350892 5.444913 42 H 11.085365 12.244309 13.926234 11.589033 9.497602 43 H 9.711228 11.158583 13.134064 11.550438 9.235032 44 H 6.035339 7.109115 9.065104 8.302740 6.104952 45 H 4.819071 5.519194 7.341728 6.673093 4.592411 46 H 5.809595 6.874461 8.449163 6.369754 4.033474 47 H 5.372389 6.959673 8.856031 7.531693 5.145089 48 H 6.701135 8.108008 9.919665 8.081815 5.695775 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459620 5.965283 4.514083 0.000000 45 H 4.563385 7.190071 6.074724 1.773867 0.000000 46 H 3.492366 6.400425 6.061846 4.762901 4.395575 47 H 4.894386 6.878350 5.989845 4.918715 4.817700 48 H 3.550526 5.137172 4.551637 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213230382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000028 -0.000007 0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1331 706. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000066 -0.000001039 -0.000000757 2 9 -0.000000008 -0.000000245 -0.000000124 3 9 0.000000996 0.000001360 0.000000534 4 8 0.000000199 0.000000207 0.000000298 5 7 -0.000000759 0.000000536 0.000000600 6 7 -0.000000633 0.000000261 0.000000822 7 7 -0.000001233 0.000001167 0.000001534 8 7 0.000000178 -0.000000354 -0.000000393 9 7 -0.000000253 -0.000000048 0.000000063 10 6 -0.000000752 0.000000477 0.000000758 11 6 -0.000000378 0.000000158 0.000000492 12 6 -0.000000575 -0.000000094 0.000000254 13 6 0.000000097 0.000000176 -0.000000038 14 6 0.000000291 -0.000000190 -0.000000368 15 6 0.000000861 -0.000000093 -0.000000585 16 6 0.000000058 -0.000000549 -0.000000604 17 6 -0.000000338 -0.000001109 -0.000000678 18 6 -0.000000235 -0.000000609 -0.000000462 19 6 -0.000000181 -0.000000315 0.000000033 20 6 -0.000000179 -0.000000558 -0.000000244 21 6 -0.000000436 -0.000000796 -0.000000374 22 6 -0.000000443 -0.000000699 -0.000000297 23 6 -0.000000274 -0.000000239 -0.000000135 24 6 0.000000114 -0.000000059 -0.000000116 25 6 0.000000170 -0.000000224 -0.000000207 26 6 0.000000246 0.000000413 0.000000116 27 6 0.000000555 0.000000752 0.000000251 28 6 0.000000644 0.000000989 0.000000475 29 6 0.000000630 0.000000846 0.000000272 30 6 0.000000405 0.000000404 0.000000091 31 6 0.000000213 0.000000161 0.000000087 32 1 -0.000001055 0.000000863 0.000001287 33 1 -0.000000620 0.000000415 0.000000749 34 1 0.000000268 0.000000182 -0.000000032 35 1 0.000000141 -0.000000497 -0.000000489 36 1 -0.000000297 -0.000001361 -0.000000912 37 1 -0.000000589 -0.000001090 -0.000000571 38 1 -0.000000647 -0.000000901 -0.000000359 39 1 0.000000277 0.000000243 0.000000061 40 1 0.000000296 0.000000073 -0.000000215 41 1 0.000000611 0.000000893 0.000000347 42 1 0.000000757 0.000001006 0.000000377 43 1 0.000000299 0.000000266 0.000000049 44 1 -0.000000537 -0.000000229 0.000000081 45 1 -0.000000608 -0.000000246 0.000000184 46 1 0.000000927 0.000000045 -0.000000475 47 1 0.000000908 -0.000000379 -0.000000842 48 1 0.000000956 0.000000032 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001534 RMS 0.000000566 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 0.000000055 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= -3.18D-11 DEPred=-2.25D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-7.25099935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 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D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.173133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972966 6.685673 2 9 0 -2.018489 10.802727 2.800190 3 9 0 2.366576 9.395218 -0.054846 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115332 11.190450 5.099052 6 7 0 2.097018 10.918153 5.982098 7 7 0 2.730049 12.575647 4.579134 8 7 0 -0.484682 7.382120 6.489046 9 7 0 3.758512 4.215866 11.982160 10 6 0 3.039211 11.773540 5.629292 11 6 0 1.511147 12.175288 4.271200 12 6 0 -0.112706 10.433346 5.106644 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349038 8.335054 4.371638 15 6 0 -1.352172 7.108866 3.451824 16 6 0 -1.469124 7.889809 5.802129 17 6 0 -2.181894 7.279903 8.045554 18 6 0 -0.861541 7.036548 7.767930 19 6 0 2.977800 4.698289 11.269392 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111897 6.374189 10.061047 22 6 0 0.817384 5.800583 10.912230 23 6 0 2.015281 5.290113 10.393831 24 6 0 2.267858 5.364712 9.018327 25 6 0 1.329322 5.937636 8.175089 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173931 9.306747 1.963452 28 6 0 1.281481 9.742303 0.651786 29 6 0 0.308410 10.522354 0.047123 30 6 0 -0.810994 10.873872 0.793773 31 6 0 -0.916155 10.437338 2.103755 32 1 0 3.982965 11.823865 6.155266 33 1 0 0.886138 12.564626 3.479440 34 1 0 0.931540 8.013623 5.323169 35 1 0 -2.212458 8.963228 4.133946 36 1 0 -2.731946 7.071859 8.951963 37 1 0 -1.024013 6.787115 10.479759 38 1 0 0.627645 5.752020 11.979097 39 1 0 3.196194 4.971147 8.618309 40 1 0 1.519940 5.990334 7.109037 41 1 0 1.954614 8.701581 2.407151 42 1 0 0.428276 10.844593 -0.981049 43 1 0 -1.604695 11.481727 0.373491 44 1 0 -0.937381 11.088954 4.820666 45 1 0 -0.265810 10.108329 6.137469 46 1 0 -0.463407 6.500619 3.634179 47 1 0 -2.239517 6.496784 3.633176 48 1 0 -1.354678 7.415215 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430686 3.905884 5.599208 2.832128 0.000000 6 N 5.895804 5.203390 6.231908 3.088016 1.348193 7 N 7.617022 5.371825 5.632141 4.460024 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358383 9 N 9.345095 12.691299 13.177734 9.032531 10.149305 10 C 7.181372 5.875936 6.198248 4.045360 2.079053 11 C 6.595165 4.062774 5.212986 3.771584 1.346074 12 C 4.082155 3.014662 5.819409 2.420245 1.442685 13 C 4.030378 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714198 3.809621 5.599395 2.948154 5.045915 16 C 1.736539 4.218831 7.161215 2.936511 4.250642 17 C 1.714008 6.320668 9.527834 4.987852 5.903046 18 C 2.541483 6.340432 8.785208 4.086974 5.318443 19 C 8.186118 11.573870 12.274897 7.997623 9.148226 20 C 3.980877 7.626933 9.489135 4.766858 6.027179 21 C 4.697982 8.715911 10.844387 6.089915 7.023095 22 C 6.071661 9.943281 11.644662 6.977583 7.933000 23 C 6.761598 10.213893 11.231658 6.782811 7.978632 24 C 6.292321 9.306450 9.928605 5.624375 7.115354 25 C 4.977391 7.985393 8.986801 4.485541 6.090965 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642537 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680054 29 C 7.827121 3.615584 2.348804 4.939848 5.159405 30 C 6.910543 2.342822 3.606040 4.791377 4.727196 31 C 5.590318 1.354131 4.064713 3.680789 3.696745 32 H 7.958652 6.951023 6.861234 4.774664 3.120917 33 H 6.794828 3.464467 4.972728 4.250357 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190021 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051928 6.827098 37 H 4.422244 8.722953 11.369969 6.590868 7.274487 38 H 6.770293 10.805740 12.693012 7.999788 8.783472 39 H 7.118045 9.749398 9.771606 5.811534 7.442774 40 H 4.918925 7.365173 7.976920 3.632637 5.589719 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860999 4.504018 2.591438 5.983624 6.128563 43 H 7.348245 2.553650 4.506439 5.760762 5.460248 44 H 4.157619 2.309338 6.128253 3.357542 2.073989 45 H 3.482603 3.832950 6.766295 2.730795 2.038835 46 H 4.209662 4.649941 5.476898 2.607621 5.160696 47 H 3.466772 4.391340 6.574079 3.932589 5.952672 48 H 4.608274 3.474729 4.879400 3.345546 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407459 6.399608 0.000000 9 N 9.147784 11.213763 7.629165 0.000000 10 C 1.320563 1.357126 5.695749 9.899230 0.000000 11 C 2.202454 1.319406 5.645939 11.307606 2.083457 12 C 2.425765 3.598468 3.370368 10.045700 3.464658 13 C 3.299296 4.400740 2.971882 10.016486 4.284943 14 C 4.597965 5.887668 2.477622 10.048622 5.715033 15 C 5.727989 6.915276 3.170477 10.356407 6.766446 16 C 4.681946 6.409824 1.303353 8.889253 5.953009 17 C 5.983628 8.011751 2.305145 7.757165 7.300071 18 C 5.197030 7.331409 1.377311 6.860092 6.498363 19 C 8.210844 10.337974 6.484091 1.162016 9.048407 20 C 5.583647 7.822408 2.460840 5.391210 6.796492 21 C 6.493438 8.751350 3.730159 4.830020 7.663089 22 C 7.220332 9.469314 4.874546 3.508035 8.277812 23 C 7.151566 9.348829 5.086615 2.591457 8.110739 24 C 6.331554 8.480427 4.247784 3.510869 7.290653 25 C 5.495827 7.678289 2.867034 4.833140 6.592615 26 C 4.047791 4.375077 4.429344 11.356322 4.673515 27 C 4.426989 4.466430 5.190009 11.531333 4.796115 28 C 5.519053 5.054725 6.539373 12.847356 5.656067 29 C 6.211256 5.533486 7.210301 13.932698 6.339034 30 C 5.947875 5.455638 6.688419 13.798168 6.246257 31 C 4.934769 4.898435 5.362025 12.575457 5.464409 32 H 2.099310 2.149225 6.308754 9.585653 1.081598 33 H 3.231160 2.146963 6.147783 12.257592 3.143788 34 H 3.198253 4.959868 1.940039 8.170489 4.321222 35 H 5.080254 6.138089 3.321387 10.944605 6.141168 36 H 6.850764 8.902062 3.348495 7.711344 8.151822 37 H 6.858225 9.078406 4.070712 5.633921 8.056131 38 H 8.050589 10.283067 5.833966 3.487421 9.077135 39 H 6.597323 8.623262 4.888292 3.493157 7.431784 40 H 5.087869 7.157592 2.517929 5.648651 6.159813 41 H 4.208767 4.508569 4.934877 10.726438 4.582082 42 H 7.160693 6.261815 8.283992 14.935705 7.167742 43 H 6.743646 6.137922 7.447229 14.707750 7.019577 44 H 3.253563 3.964673 4.090116 10.980790 4.115315 45 H 2.502580 4.182252 2.757486 9.223703 3.735550 46 H 5.619884 6.927991 2.987936 9.629822 6.637206 47 H 6.623554 7.908476 3.466881 10.530169 7.726163 48 H 6.082401 6.931894 4.177891 11.320036 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200632 4.781520 4.814409 3.912116 4.671193 18 C 6.653075 4.379661 4.269475 3.668593 4.344504 19 C 10.345592 8.967807 8.932333 8.917769 9.256020 20 C 7.362034 5.360786 5.283602 4.931353 5.474615 21 C 8.355199 6.404910 6.529015 6.143687 6.764604 22 C 9.231547 7.485479 7.596214 7.341409 7.878848 23 C 9.227480 7.676947 7.631444 7.540366 7.927109 24 C 8.336172 6.830768 6.599274 6.595194 6.865322 25 C 7.360823 5.630826 5.342893 5.233303 5.556205 26 C 3.298545 2.513518 1.523521 2.534445 2.996441 27 C 3.697018 3.578312 2.531584 3.620624 3.664305 28 C 4.367186 4.718798 3.806458 4.768362 4.659542 29 C 4.692717 5.077796 4.349494 5.121800 5.099159 30 C 4.379329 4.391188 3.847978 4.419978 4.640407 31 C 3.689185 3.108519 2.562030 3.122544 3.617475 32 H 3.127792 4.450581 5.212157 6.616902 7.616003 33 H 1.081251 2.861439 3.567826 4.866344 5.897127 34 H 4.331517 2.644312 1.922165 2.491939 3.088018 35 H 4.919493 2.741596 2.168124 1.093890 2.155003 36 H 8.121476 5.739904 5.873735 4.948482 5.670685 37 H 8.602653 6.557121 6.819671 6.309588 7.042945 38 H 10.072270 8.348266 8.559035 8.273619 8.858617 39 H 8.581164 7.288088 6.941285 7.071720 7.207638 40 H 6.804928 5.139597 4.623200 4.606745 4.782818 41 H 3.967112 3.815767 2.721549 3.861044 3.816139 42 H 5.525348 6.125503 5.433292 6.173158 6.064323 43 H 5.038019 5.072265 4.697019 5.094319 5.353673 44 H 2.734470 1.091648 2.187360 2.820470 4.229288 45 H 3.303461 1.091639 2.176962 2.726912 4.170090 46 H 6.042063 4.213963 2.776884 2.166411 1.092301 47 H 6.835200 4.710727 3.511545 2.171984 1.093121 48 H 5.861901 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799761 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236134 6.556593 10.540035 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573432 8.982761 8.551636 12.922255 9.550058 30 C 5.866976 8.208795 7.960307 12.737009 9.094014 31 C 4.524782 6.846639 6.606908 11.493845 7.764301 32 H 6.732517 7.888363 6.999166 8.828277 7.084307 33 H 5.726784 7.628270 7.211461 11.266661 8.067329 34 H 2.451106 4.200381 3.185384 7.108881 3.792866 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937838 37 H 4.826415 2.740234 2.728119 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407098 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778168 6.913798 42 H 7.638218 10.049854 9.628575 13.940962 10.620975 43 H 6.510788 8.766358 8.659655 13.628461 9.868001 44 H 3.388296 5.143694 5.011398 9.887129 6.131574 45 H 2.546026 3.913076 3.528334 8.131800 4.476683 46 H 2.764295 4.797990 4.187317 8.566608 5.081691 47 H 2.690424 4.481704 4.391623 9.421612 5.574944 48 H 3.434131 5.704595 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037584 9.080591 9.038036 7.930076 6.717736 27 C 8.707715 9.617741 9.376167 8.155218 7.068203 28 C 10.090584 11.001330 10.736288 9.493959 8.430769 29 C 10.847240 11.857687 11.719390 10.532009 9.387530 30 C 10.325612 11.435605 11.459813 10.366941 9.134069 31 C 8.970759 10.104153 10.188847 9.147721 7.883564 32 H 7.856335 8.302382 8.032878 7.270446 6.765294 33 H 9.090387 10.050043 10.099619 9.188426 8.134035 34 H 5.120937 6.012337 5.856929 4.738847 3.549845 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929415 4.249299 5.271601 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262527 9.057895 8.684978 7.412184 6.426468 42 H 11.924940 12.924532 12.757693 11.549921 10.427127 43 H 11.052789 12.215027 12.322643 11.275980 10.010511 44 H 7.097326 8.255497 8.567669 7.788508 6.551807 45 H 5.418668 6.521376 6.821672 6.100879 4.908261 46 H 6.437715 7.422971 7.300829 6.143219 4.914335 47 H 6.771951 7.925527 8.078726 7.113217 5.803294 48 H 7.827887 8.929389 8.929055 7.816106 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649025 5.638959 6.474504 7.246081 7.254664 33 H 3.121891 3.604833 4.014652 4.035523 3.598850 34 H 3.194434 3.608132 4.993256 5.875260 5.633194 35 H 2.758628 4.036915 4.993997 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203338 37 H 8.338199 9.149152 10.518435 11.160970 10.515003 38 H 10.059362 10.641789 12.027379 12.854182 12.386062 39 H 8.155180 8.195981 9.481326 10.612277 10.588819 40 H 5.897017 6.131506 7.471963 8.478068 8.316536 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910842 4.965857 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320588 3.653295 4.737913 5.443990 5.226286 47 H 4.006246 4.726045 5.640878 5.962962 5.409417 48 H 2.663619 3.188237 3.928230 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506810 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951922 4.910501 0.000000 35 H 2.824018 7.117040 4.795805 3.492953 0.000000 36 H 7.843565 8.688678 8.556257 5.241774 5.201964 37 H 9.137462 8.315042 9.275385 5.649684 6.813018 38 H 11.038927 9.057732 10.895989 7.036234 8.940047 39 H 9.446168 7.324298 9.455435 5.024268 8.080826 40 H 7.124834 6.403613 7.536378 2.762108 5.623172 41 H 3.368415 5.283108 4.149043 3.165932 4.518271 42 H 3.389596 8.032545 4.802511 6.928984 6.056086 43 H 2.135099 8.047852 4.125996 6.554353 4.566534 44 H 2.794040 5.150831 2.702169 3.633598 2.572182 45 H 4.099030 4.582082 3.798091 2.546473 3.019073 46 H 4.247933 7.379909 6.214289 2.662281 3.061599 47 H 4.429265 8.570765 6.827303 3.900317 2.516913 48 H 3.068388 7.874456 5.718101 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309173 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815009 10.103609 7.350928 5.444955 42 H 11.085362 12.244280 13.926214 11.589064 9.497634 43 H 9.711221 11.158549 13.134039 11.550464 9.235060 44 H 6.035324 7.109055 9.065060 8.302777 6.104998 45 H 4.819062 5.519132 7.341684 6.673131 4.592465 46 H 5.809596 6.874469 8.449168 6.369734 4.033447 47 H 5.372401 6.959701 8.856054 7.531671 5.145057 48 H 6.701141 8.108013 9.919668 8.081801 5.695758 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965284 4.514082 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492371 6.400433 6.061853 4.762900 4.395575 47 H 4.894384 6.878345 5.989842 4.918711 4.817703 48 H 3.550517 5.137170 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211847391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000027 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2866 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2951 926. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000141 -0.000001107 -0.000000779 2 9 -0.000000106 -0.000000165 -0.000000154 3 9 0.000000876 0.000001405 0.000000613 4 8 0.000000231 0.000000456 0.000000024 5 7 -0.000000462 -0.000000235 0.000000532 6 7 -0.000000894 0.000000585 0.000000705 7 7 -0.000000438 0.000000279 0.000000765 8 7 0.000000053 -0.000000348 -0.000000407 9 7 -0.000000294 -0.000000108 0.000000045 10 6 -0.000001045 0.000000947 0.000001285 11 6 -0.000001055 0.000000994 0.000001248 12 6 -0.000000263 -0.000000011 0.000000141 13 6 0.000000101 -0.000000019 0.000000094 14 6 0.000000298 -0.000000339 -0.000000397 15 6 0.000000744 -0.000000176 -0.000000570 16 6 0.000000137 -0.000000495 -0.000000372 17 6 -0.000000236 -0.000000997 -0.000000728 18 6 -0.000000063 -0.000000708 -0.000000534 19 6 -0.000000239 -0.000000122 -0.000000050 20 6 -0.000000097 -0.000000559 -0.000000385 21 6 -0.000000401 -0.000000844 -0.000000404 22 6 -0.000000452 -0.000000720 -0.000000343 23 6 -0.000000157 -0.000000362 -0.000000112 24 6 0.000000067 -0.000000020 -0.000000017 25 6 0.000000088 -0.000000118 -0.000000207 26 6 0.000000329 0.000000306 0.000000127 27 6 0.000000527 0.000000763 0.000000329 28 6 0.000000769 0.000000988 0.000000271 29 6 0.000000618 0.000000804 0.000000346 30 6 0.000000372 0.000000422 0.000000113 31 6 0.000000263 0.000000178 -0.000000074 32 1 -0.000001019 0.000000836 0.000001259 33 1 -0.000000694 0.000000494 0.000000681 34 1 0.000000081 0.000000191 0.000000099 35 1 0.000000187 -0.000000466 -0.000000458 36 1 -0.000000392 -0.000001333 -0.000000865 37 1 -0.000000628 -0.000001150 -0.000000553 38 1 -0.000000667 -0.000000936 -0.000000369 39 1 0.000000265 0.000000284 0.000000064 40 1 0.000000331 0.000000052 -0.000000098 41 1 0.000000601 0.000000891 0.000000400 42 1 0.000000766 0.000001011 0.000000382 43 1 0.000000306 0.000000272 0.000000033 44 1 -0.000000535 -0.000000254 0.000000148 45 1 -0.000000532 -0.000000251 0.000000064 46 1 0.000000923 0.000000086 -0.000000483 47 1 0.000000937 -0.000000411 -0.000000876 48 1 0.000000940 0.000000011 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001405 RMS 0.000000570 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 0.000000056 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= 1.59D-11 DEPred=-2.17D-11 R=-7.32D-01 Trust test=-7.32D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-7.69281655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 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R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 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0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.636491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972964 6.685676 2 9 0 -2.018491 10.802732 2.800186 3 9 0 2.366572 9.395208 -0.054847 4 8 0 1.083372 8.432579 4.455566 5 7 0 1.115337 11.190446 5.099052 6 7 0 2.097014 10.918151 5.982109 7 7 0 2.730072 12.575621 4.579128 8 7 0 -0.484684 7.382128 6.489049 9 7 0 3.758519 4.215876 11.982157 10 6 0 3.039218 11.773524 5.629299 11 6 0 1.511166 12.175275 4.271196 12 6 0 -0.112704 10.433350 5.106642 13 6 0 -0.057035 9.194297 4.172750 14 6 0 -1.349043 8.335059 4.371641 15 6 0 -1.352184 7.108872 3.451827 16 6 0 -1.469128 7.889815 5.802133 17 6 0 -2.181897 7.279901 8.045555 18 6 0 -0.861542 7.036550 7.767932 19 6 0 2.977807 4.698298 11.269390 20 6 0 0.125556 6.445502 8.681325 21 6 0 -0.111912 6.374155 10.061043 22 6 0 0.817371 5.800552 10.912226 23 6 0 2.015286 5.290120 10.393830 24 6 0 2.267877 5.364755 9.018331 25 6 0 1.329339 5.937676 8.175094 26 6 0 0.056483 9.651384 2.723853 27 6 0 1.173927 9.306743 1.963451 28 6 0 1.281478 9.742296 0.651784 29 6 0 0.308408 10.522348 0.047120 30 6 0 -0.810995 10.873870 0.793769 31 6 0 -0.916157 10.437339 2.103751 32 1 0 3.982971 11.823845 6.155277 33 1 0 0.886165 12.564612 3.479429 34 1 0 0.931533 8.013626 5.323169 35 1 0 -2.212462 8.963236 4.133952 36 1 0 -2.731950 7.071855 8.951963 37 1 0 -1.024043 6.787050 10.479754 38 1 0 0.627619 5.751960 11.979089 39 1 0 3.196228 4.971220 8.618316 40 1 0 1.519970 5.990401 7.109046 41 1 0 1.954608 8.701576 2.407151 42 1 0 0.428275 10.844586 -0.981052 43 1 0 -1.604695 11.481727 0.373487 44 1 0 -0.937376 11.088962 4.820662 45 1 0 -0.265812 10.108335 6.137466 46 1 0 -0.463418 6.500624 3.634177 47 1 0 -2.239528 6.496790 3.633184 48 1 0 -1.354696 7.415220 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430693 3.905891 5.599210 2.832124 0.000000 6 N 5.895804 5.203397 6.231922 3.088020 1.348193 7 N 7.617030 5.371836 5.632129 4.460009 2.190068 8 N 2.554162 5.259354 7.416517 2.774401 4.358377 9 N 9.345096 12.691301 13.177726 9.032529 10.149294 10 C 7.181374 5.875946 6.198255 4.045355 2.079052 11 C 6.595176 4.062785 5.212978 3.771574 1.346074 12 C 4.082164 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001173 5.875670 2.435815 3.841293 15 C 3.714192 3.809620 5.599397 2.948157 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250641 17 C 1.714008 6.320675 9.527833 4.987852 5.903050 18 C 2.541483 6.340438 8.785206 4.086974 5.318442 19 C 8.186119 11.573872 12.274889 7.997620 9.148215 20 C 3.980877 7.626938 9.489131 4.766857 6.027175 21 C 4.697981 8.715927 10.844394 6.089926 7.023116 22 C 6.071661 9.943294 11.644666 6.977591 7.933015 23 C 6.761599 10.213896 11.231651 6.782808 7.978623 24 C 6.292323 9.306443 9.928588 5.624360 7.115320 25 C 4.977394 7.985384 8.986785 4.485524 6.090929 26 C 5.255761 2.374225 3.622611 2.353468 3.021830 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585750 4.077983 1.340607 4.027823 4.680057 29 C 7.827125 3.615584 2.348804 4.939848 5.159410 30 C 6.910549 2.342822 3.606040 4.791376 4.727203 31 C 5.590325 1.354131 4.064713 3.680789 3.696751 32 H 7.958651 6.951032 6.861243 4.774659 3.120917 33 H 6.794844 3.464479 4.972709 4.250344 2.136359 34 H 4.125038 4.779874 5.735082 0.975353 3.190016 35 H 2.837853 2.280416 6.220947 3.353738 4.118997 36 H 2.449669 7.229995 10.607333 6.051929 6.827103 37 H 4.422243 8.722980 11.369985 6.590888 7.274531 38 H 6.770291 10.805760 12.693023 7.999802 8.783502 39 H 7.118047 9.749382 9.771579 5.811510 7.442721 40 H 4.918929 7.365155 7.976892 3.632604 5.589658 41 H 6.558010 4.511634 2.590806 2.242189 3.761008 42 H 8.861003 4.504017 2.591437 5.983623 6.128568 43 H 7.348253 2.553651 4.506439 5.760762 5.460256 44 H 4.157634 2.309342 6.128251 3.357542 2.073990 45 H 3.482610 3.832951 6.766295 2.730796 2.038834 46 H 4.209659 4.649938 5.476893 2.607621 5.160694 47 H 3.466762 4.391342 6.574082 3.932589 5.952672 48 H 4.608268 3.474724 4.879406 3.345552 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407450 6.399596 0.000000 9 N 9.147768 11.213736 7.629165 0.000000 10 C 1.320563 1.357126 5.695737 9.899204 0.000000 11 C 2.202454 1.319406 5.645932 11.307589 2.083457 12 C 2.425764 3.598468 3.370367 10.045699 3.464658 13 C 3.299300 4.400734 2.971881 10.016484 4.284943 14 C 4.597965 5.887664 2.477623 10.048623 5.715031 15 C 5.727993 6.915271 3.170480 10.356411 6.766445 16 C 4.681941 6.409820 1.303353 8.889253 5.953003 17 C 5.983624 8.011754 2.305145 7.757167 7.300068 18 C 5.197022 7.331403 1.377311 6.860092 6.498354 19 C 8.210828 10.337949 6.484091 1.162016 9.048382 20 C 5.583637 7.822396 2.460840 5.391211 6.796478 21 C 6.493455 8.751369 3.730162 4.830020 7.663104 22 C 7.220343 9.469325 4.874548 3.508034 8.277821 23 C 7.151552 9.348807 5.086616 2.591456 8.110716 24 C 6.331512 8.480374 4.247783 3.510869 7.290598 25 C 5.495783 7.678238 2.867031 4.833140 6.592562 26 C 4.047801 4.375075 4.429343 11.356320 4.673521 27 C 4.427001 4.466421 5.190007 11.531328 4.796120 28 C 5.519066 5.054719 6.539372 12.847350 5.656076 29 C 6.211269 5.533487 7.210300 13.932694 6.339045 30 C 5.947886 5.455644 6.688420 13.798166 6.246269 31 C 4.934779 4.898441 5.362026 12.575456 5.464419 32 H 2.099310 2.149225 6.308739 9.585619 1.081598 33 H 3.231160 2.146964 6.147779 12.257577 3.143788 34 H 3.198252 4.959853 1.940035 8.170488 4.321214 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850761 8.902068 3.348495 7.711348 8.151820 37 H 6.858265 9.078454 4.070718 5.633920 8.056173 38 H 8.050616 10.283097 5.833969 3.487421 9.077162 39 H 6.597260 8.623181 4.888289 3.493157 7.431703 40 H 5.087798 7.157510 2.517923 5.648651 6.159730 41 H 4.208777 4.508553 4.934874 10.726432 4.582083 42 H 7.160706 6.261817 8.283992 14.935700 7.167754 43 H 6.743657 6.137933 7.447231 14.707749 7.019590 44 H 3.253561 3.964677 4.090118 10.980791 4.115316 45 H 2.502576 4.182253 2.757485 9.223705 3.735547 46 H 5.619888 6.927979 2.987941 9.629829 6.637202 47 H 6.623555 7.908472 3.466881 10.530170 7.726161 48 H 6.082410 6.931892 4.177894 11.320041 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200638 4.781528 4.814412 3.912116 4.671189 18 C 6.653074 4.379665 4.269476 3.668593 4.344504 19 C 10.345576 8.967806 8.932332 8.917769 9.256024 20 C 7.362028 5.360789 5.283602 4.931353 5.474616 21 C 8.355221 6.404932 6.529028 6.143691 6.764601 22 C 9.231562 7.485497 7.596224 7.341412 7.878846 23 C 9.227467 7.676947 7.631444 7.540367 7.927113 24 C 8.336132 6.830749 6.599262 6.595192 6.865330 25 C 7.360783 5.630805 5.342879 5.233300 5.556214 26 C 3.298545 2.513519 1.523521 2.534446 2.996441 27 C 3.697012 3.578311 2.531584 3.620625 3.664306 28 C 4.367182 4.718798 3.806458 4.768363 4.659543 29 C 4.692719 5.077796 4.349494 5.121802 5.099159 30 C 4.379336 4.391189 3.847979 4.419980 4.640407 31 C 3.689192 3.108521 2.562031 3.122545 3.617474 32 H 3.127792 4.450580 5.212157 6.616899 7.616002 33 H 1.081251 2.861440 3.567821 4.866344 5.897124 34 H 4.331507 2.644311 1.922164 2.491937 3.088019 35 H 4.919496 2.741595 2.168124 1.093890 2.155003 36 H 8.121485 5.739912 5.873738 4.948482 5.670681 37 H 8.602700 6.557162 6.819694 6.309596 7.042939 38 H 10.072301 8.348294 8.559051 8.273624 8.858612 39 H 8.581101 7.288055 6.941264 7.071715 7.207649 40 H 6.804862 5.139557 4.623172 4.606739 4.782833 41 H 3.967101 3.815766 2.721548 3.861044 3.816140 42 H 5.525350 6.125503 5.433292 6.173160 6.064323 43 H 5.038029 5.072267 4.697020 5.094321 5.353672 44 H 2.734473 1.091648 2.187361 2.820473 4.229290 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042056 4.213963 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171985 1.093121 48 H 5.861902 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736402 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756628 29 C 6.573434 8.982764 8.551637 12.922251 9.550057 30 C 5.866978 8.208800 7.960310 12.737007 9.094015 31 C 4.524785 6.846645 6.606912 11.493845 7.764303 32 H 6.732509 7.888357 6.999153 8.828245 7.084288 33 H 5.726786 7.628282 7.211463 11.266647 8.067326 34 H 2.451103 4.200379 3.185382 7.108880 3.792864 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937839 37 H 4.826420 2.740228 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280205 9.778161 6.913794 42 H 7.638220 10.049857 9.628576 13.940958 10.620975 43 H 6.510792 8.766364 8.659659 13.628460 9.868004 44 H 3.388301 5.143707 5.011406 9.887130 6.131579 45 H 2.546026 3.913084 3.528339 8.131802 4.476687 46 H 2.764296 4.797989 4.187319 8.566614 5.081695 47 H 2.690423 4.481696 4.391620 9.421613 5.574942 48 H 3.434131 5.704591 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037595 9.080600 9.038034 7.930063 6.717723 27 C 8.707724 9.617748 9.376163 8.155203 7.068187 28 C 10.090593 11.001336 10.736284 9.493944 8.430754 29 C 10.847250 11.857695 11.719387 10.531995 9.387517 30 C 10.325625 11.435616 11.459813 10.366930 9.134057 31 C 8.970773 10.104164 10.188848 9.147710 7.883553 32 H 7.856347 8.302388 8.032850 7.270383 6.765235 33 H 9.090410 10.050060 10.099608 9.188390 8.133999 34 H 5.120946 6.012344 5.856928 4.738835 3.549829 35 H 6.800446 8.070159 8.399507 7.541862 6.166782 36 H 2.929409 4.249296 5.271604 5.283641 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057899 8.684972 7.412167 6.426450 42 H 11.924950 12.924540 12.757689 11.549907 10.427113 43 H 11.052803 12.215039 12.322643 11.275970 10.010501 44 H 7.097351 8.255518 8.567671 7.788493 6.551791 45 H 5.418694 6.521396 6.821674 6.100862 4.908241 46 H 6.437714 7.422972 7.300835 6.143231 4.914347 47 H 6.771939 7.925517 8.078727 7.113228 5.803306 48 H 7.827886 8.929389 8.929060 7.816115 6.534955 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649031 5.638966 6.474514 7.246094 7.254676 33 H 3.121885 3.604817 4.014637 4.035516 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036918 4.994001 5.048545 4.095297 36 H 7.295113 8.312034 9.598533 10.022271 9.203343 37 H 8.338221 9.149171 10.518455 11.160991 10.515027 38 H 10.059378 10.641801 12.027391 12.854197 12.386079 39 H 8.155159 8.195956 9.481301 10.612253 10.588799 40 H 5.896991 6.131478 7.471936 8.478044 8.316514 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974614 4.910841 4.965856 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320583 3.653290 4.737908 5.443984 5.226281 47 H 4.006247 4.726047 5.640881 5.962965 5.409420 48 H 2.663621 3.188242 3.928235 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506820 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951913 4.910490 0.000000 35 H 2.824022 7.117038 4.795810 3.492951 0.000000 36 H 7.843570 8.688672 8.556270 5.241773 5.201964 37 H 9.137487 8.315082 9.275433 5.649701 6.813027 38 H 11.038945 9.057757 10.896022 7.036246 8.940052 39 H 9.446148 7.324206 9.455377 5.024248 8.080820 40 H 7.124812 6.403524 7.536317 2.762074 5.623165 41 H 3.368415 5.283111 4.149024 3.165931 4.518272 42 H 3.389596 8.032559 4.802504 6.928984 6.056091 43 H 2.135099 8.047866 4.126003 6.554353 4.566539 44 H 2.794041 5.150831 2.702175 3.633597 2.572183 45 H 4.099030 4.582079 3.798093 2.546472 3.019068 46 H 4.247929 7.379905 6.214279 2.662284 3.061599 47 H 4.429267 8.570762 6.827303 3.900316 2.516915 48 H 3.068386 7.874461 5.718098 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309156 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298197 4.957104 4.301407 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815026 10.103619 7.350900 5.444923 42 H 11.085365 12.244301 13.926228 11.589040 9.497610 43 H 9.711227 11.158574 13.134057 11.550445 9.235039 44 H 6.035338 7.109099 9.065091 8.302748 6.104964 45 H 4.819070 5.519176 7.341715 6.673102 4.592425 46 H 5.809594 6.874464 8.449166 6.369751 4.033468 47 H 5.372391 6.959682 8.856039 7.531689 5.145082 48 H 6.701136 8.108010 9.919667 8.081812 5.695772 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965283 4.514083 0.000000 45 H 4.563386 7.190072 6.074724 1.773866 0.000000 46 H 3.492367 6.400427 6.061848 4.762901 4.395575 47 H 4.894386 6.878349 5.989845 4.918714 4.817701 48 H 3.550524 5.137171 4.551639 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212845262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000017 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000123 -0.000001005 -0.000000813 2 9 0.000000031 -0.000000258 -0.000000149 3 9 0.000001013 0.000001356 0.000000523 4 8 0.000000247 0.000000254 0.000000242 5 7 -0.000000848 0.000000818 0.000000743 6 7 -0.000000537 0.000000105 0.000000605 7 7 -0.000001323 0.000001284 0.000001571 8 7 0.000000072 -0.000000410 -0.000000273 9 7 -0.000000224 -0.000000105 0.000000094 10 6 -0.000000720 0.000000473 0.000000944 11 6 -0.000000384 -0.000000131 0.000000255 12 6 -0.000000584 -0.000000063 0.000000275 13 6 0.000000102 0.000000202 -0.000000032 14 6 0.000000279 -0.000000203 -0.000000384 15 6 0.000000853 -0.000000109 -0.000000571 16 6 0.000000084 -0.000000572 -0.000000564 17 6 -0.000000183 -0.000001122 -0.000000737 18 6 -0.000000096 -0.000000626 -0.000000445 19 6 -0.000000221 -0.000000217 -0.000000006 20 6 -0.000000171 -0.000000542 -0.000000346 21 6 -0.000000423 -0.000000789 -0.000000472 22 6 -0.000000419 -0.000000713 -0.000000296 23 6 -0.000000246 -0.000000281 -0.000000160 24 6 0.000000064 -0.000000039 -0.000000118 25 6 0.000000098 -0.000000192 -0.000000156 26 6 0.000000257 0.000000383 0.000000102 27 6 0.000000544 0.000000749 0.000000284 28 6 0.000000646 0.000000982 0.000000504 29 6 0.000000642 0.000000836 0.000000251 30 6 0.000000371 0.000000403 0.000000130 31 6 0.000000168 0.000000195 0.000000123 32 1 -0.000001005 0.000000881 0.000001316 33 1 -0.000000593 0.000000402 0.000000780 34 1 0.000000245 0.000000176 -0.000000005 35 1 0.000000139 -0.000000467 -0.000000499 36 1 -0.000000339 -0.000001362 -0.000000870 37 1 -0.000000608 -0.000001101 -0.000000561 38 1 -0.000000651 -0.000000909 -0.000000355 39 1 0.000000253 0.000000260 0.000000075 40 1 0.000000299 0.000000071 -0.000000159 41 1 0.000000607 0.000000902 0.000000348 42 1 0.000000760 0.000001012 0.000000367 43 1 0.000000302 0.000000266 0.000000048 44 1 -0.000000551 -0.000000228 0.000000079 45 1 -0.000000606 -0.000000270 0.000000160 46 1 0.000000918 0.000000058 -0.000000480 47 1 0.000000911 -0.000000386 -0.000000843 48 1 0.000000952 0.000000034 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001571 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000061 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=-1.64D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.01299314D-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= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00001 0.00001 0.00364 D9 3.10720 0.00000 0.00000 0.00001 0.00001 3.10721 D10 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 -0.00518 D11 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10431 -0.00000 0.00000 -0.00001 -0.00001 -3.10432 D13 0.04525 0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58357 0.00000 0.00000 0.00001 0.00001 -1.58356 D15 2.55360 0.00000 0.00000 0.00001 0.00001 2.55362 D16 0.51160 0.00000 0.00000 0.00001 0.00001 0.51161 D17 1.51154 -0.00000 0.00000 0.00001 0.00001 1.51155 D18 -0.63448 -0.00000 0.00000 0.00001 0.00001 -0.63447 D19 -2.67648 -0.00000 0.00000 0.00001 0.00001 -2.67647 D20 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00001 -0.00001 -0.00190 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 0.00001 0.00001 0.00415 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01294 0.00000 0.00000 0.00000 0.00000 0.01294 D29 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0.01295 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000021 0.000004 NO Predicted change in Energy=-1.952371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972966 6.685673 2 9 0 -2.018489 10.802727 2.800190 3 9 0 2.366576 9.395217 -0.054845 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115332 11.190450 5.099051 6 7 0 2.097019 10.918152 5.982096 7 7 0 2.730049 12.575648 4.579134 8 7 0 -0.484682 7.382121 6.489047 9 7 0 3.758511 4.215865 11.982159 10 6 0 3.039211 11.773540 5.629292 11 6 0 1.511148 12.175287 4.271199 12 6 0 -0.112705 10.433346 5.106644 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349038 8.335054 4.371638 15 6 0 -1.352173 7.108867 3.451825 16 6 0 -1.469124 7.889810 5.802130 17 6 0 -2.181895 7.279902 8.045554 18 6 0 -0.861541 7.036548 7.767930 19 6 0 2.977801 4.698289 11.269392 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111898 6.374187 10.061047 22 6 0 0.817384 5.800581 10.912230 23 6 0 2.015281 5.290113 10.393831 24 6 0 2.267858 5.364714 9.018328 25 6 0 1.329322 5.937637 8.175089 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173931 9.306747 1.963452 28 6 0 1.281481 9.742303 0.651787 29 6 0 0.308410 10.522353 0.047123 30 6 0 -0.810994 10.873872 0.793773 31 6 0 -0.916155 10.437338 2.103755 32 1 0 3.982966 11.823866 6.155265 33 1 0 0.886139 12.564625 3.479439 34 1 0 0.931540 8.013623 5.323169 35 1 0 -2.212459 8.963228 4.133946 36 1 0 -2.731947 7.071857 8.951963 37 1 0 -1.024014 6.787113 10.479759 38 1 0 0.627644 5.752017 11.979097 39 1 0 3.196196 4.971150 8.618309 40 1 0 1.519941 5.990337 7.109038 41 1 0 1.954614 8.701581 2.407152 42 1 0 0.428276 10.844593 -0.981049 43 1 0 -1.604695 11.481727 0.373491 44 1 0 -0.937381 11.088954 4.820665 45 1 0 -0.265810 10.108330 6.137469 46 1 0 -0.463408 6.500619 3.634179 47 1 0 -2.239517 6.496784 3.633177 48 1 0 -1.354679 7.415215 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787179 0.000000 5 N 5.430687 3.905884 5.599207 2.832127 0.000000 6 N 5.895805 5.203390 6.231906 3.088015 1.348193 7 N 7.617023 5.371825 5.632141 4.460024 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358383 9 N 9.345095 12.691299 13.177733 9.032531 10.149306 10 C 7.181374 5.875937 6.198247 4.045360 2.079053 11 C 6.595166 4.062773 5.212984 3.771584 1.346074 12 C 4.082156 3.014662 5.819409 2.420245 1.442685 13 C 4.030378 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001171 5.875669 2.435816 3.841293 15 C 3.714197 3.809621 5.599395 2.948155 5.045915 16 C 1.736539 4.218831 7.161215 2.936511 4.250642 17 C 1.714008 6.320668 9.527833 4.987853 5.903047 18 C 2.541483 6.340432 8.785208 4.086975 5.318443 19 C 8.186118 11.573870 12.274896 7.997623 9.148226 20 C 3.980877 7.626933 9.489134 4.766858 6.027180 21 C 4.697982 8.715911 10.844387 6.089916 7.023096 22 C 6.071661 9.943281 11.644662 6.977584 7.933001 23 C 6.761598 10.213893 11.231657 6.782811 7.978632 24 C 6.292321 9.306450 9.928604 5.624374 7.115353 25 C 4.977391 7.985392 8.986800 4.485540 6.090964 26 C 5.255758 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642537 3.658381 28 C 7.585747 4.077983 1.340607 4.027823 4.680053 29 C 7.827121 3.615584 2.348804 4.939848 5.159404 30 C 6.910543 2.342822 3.606040 4.791376 4.727196 31 C 5.590319 1.354131 4.064713 3.680789 3.696745 32 H 7.958654 6.951023 6.861233 4.774664 3.120918 33 H 6.794829 3.464467 4.972726 4.250356 2.136359 34 H 4.125041 4.779874 5.735082 0.975353 3.190021 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051929 6.827099 37 H 4.422244 8.722954 11.369969 6.590869 7.274489 38 H 6.770293 10.805741 12.693012 7.999789 8.783474 39 H 7.118045 9.749397 9.771604 5.811534 7.442772 40 H 4.918925 7.365172 7.976918 3.632636 5.589716 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.860999 4.504018 2.591438 5.983623 6.128562 43 H 7.348245 2.553650 4.506439 5.760762 5.460248 44 H 4.157620 2.309338 6.128252 3.357542 2.073989 45 H 3.482604 3.832950 6.766294 2.730795 2.038835 46 H 4.209662 4.649941 5.476898 2.607621 5.160695 47 H 3.466771 4.391340 6.574079 3.932589 5.952672 48 H 4.608273 3.474729 4.879400 3.345546 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407459 6.399608 0.000000 9 N 9.147784 11.213764 7.629165 0.000000 10 C 1.320563 1.357126 5.695750 9.899231 0.000000 11 C 2.202454 1.319406 5.645939 11.307606 2.083457 12 C 2.425765 3.598468 3.370368 10.045700 3.464658 13 C 3.299295 4.400740 2.971882 10.016486 4.284943 14 C 4.597964 5.887668 2.477622 10.048622 5.715033 15 C 5.727988 6.915277 3.170477 10.356407 6.766446 16 C 4.681946 6.409825 1.303353 8.889253 5.953010 17 C 5.983629 8.011752 2.305145 7.757165 7.300072 18 C 5.197030 7.331409 1.377311 6.860092 6.498364 19 C 8.210844 10.337974 6.484091 1.162016 9.048407 20 C 5.583648 7.822409 2.460840 5.391210 6.796493 21 C 6.493440 8.751351 3.730159 4.830020 7.663090 22 C 7.220333 9.469315 4.874546 3.508035 8.277813 23 C 7.151566 9.348830 5.086615 2.591457 8.110739 24 C 6.331553 8.480427 4.247784 3.510869 7.290652 25 C 5.495825 7.678288 2.867034 4.833140 6.592614 26 C 4.047790 4.375078 4.429344 11.356322 4.673516 27 C 4.426987 4.466430 5.190009 11.531332 4.796114 28 C 5.519051 5.054725 6.539373 12.847355 5.656067 29 C 6.211255 5.533486 7.210300 13.932698 6.339033 30 C 5.947874 5.455638 6.688419 13.798168 6.246257 31 C 4.934768 4.898436 5.362025 12.575457 5.464409 32 H 2.099310 2.149225 6.308755 9.585653 1.081598 33 H 3.231160 2.146963 6.147783 12.257592 3.143788 34 H 3.198252 4.959868 1.940039 8.170489 4.321222 35 H 5.080254 6.138089 3.321387 10.944605 6.141168 36 H 6.850766 8.902064 3.348495 7.711344 8.151823 37 H 6.858228 9.078408 4.070712 5.633921 8.056133 38 H 8.050592 10.283069 5.833966 3.487421 9.077137 39 H 6.597320 8.623260 4.888292 3.493156 7.431782 40 H 5.087865 7.157590 2.517929 5.648651 6.159811 41 H 4.208764 4.508570 4.934877 10.726438 4.582081 42 H 7.160692 6.261816 8.283992 14.935704 7.167742 43 H 6.743646 6.137923 7.447229 14.707750 7.019577 44 H 3.253564 3.964673 4.090116 10.980790 4.115315 45 H 2.502581 4.182252 2.757486 9.223704 3.735550 46 H 5.619883 6.927992 2.987936 9.629822 6.637206 47 H 6.623553 7.908477 3.466880 10.530169 7.726163 48 H 6.082400 6.931894 4.177891 11.320036 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200633 4.781521 4.814410 3.912116 4.671192 18 C 6.653076 4.379661 4.269475 3.668593 4.344504 19 C 10.345592 8.967807 8.932333 8.917768 9.256020 20 C 7.362034 5.360786 5.283602 4.931353 5.474614 21 C 8.355201 6.404911 6.529015 6.143687 6.764603 22 C 9.231548 7.485480 7.596214 7.341409 7.878847 23 C 9.227480 7.676947 7.631444 7.540366 7.927109 24 C 8.336171 6.830767 6.599274 6.595194 6.865322 25 C 7.360821 5.630825 5.342893 5.233303 5.556206 26 C 3.298544 2.513518 1.523521 2.534445 2.996441 27 C 3.697016 3.578311 2.531584 3.620624 3.664305 28 C 4.367185 4.718798 3.806458 4.768362 4.659542 29 C 4.692716 5.077796 4.349493 5.121800 5.099159 30 C 4.379329 4.391188 3.847978 4.419978 4.640407 31 C 3.689184 3.108519 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212157 6.616902 7.616004 33 H 1.081251 2.861439 3.567826 4.866344 5.897126 34 H 4.331516 2.644312 1.922165 2.491939 3.088018 35 H 4.919492 2.741596 2.168124 1.093890 2.155003 36 H 8.121477 5.739905 5.873736 4.948482 5.670685 37 H 8.602656 6.557123 6.819672 6.309588 7.042945 38 H 10.072272 8.348267 8.559035 8.273619 8.858616 39 H 8.581162 7.288086 6.941284 7.071719 7.207638 40 H 6.804926 5.139596 4.623199 4.606745 4.782819 41 H 3.967111 3.815767 2.721548 3.861044 3.816139 42 H 5.525347 6.125503 5.433292 6.173158 6.064323 43 H 5.038018 5.072265 4.697019 5.094319 5.353673 44 H 2.734470 1.091648 2.187360 2.820470 4.229288 45 H 3.303461 1.091639 2.176962 2.726912 4.170090 46 H 6.042062 4.213963 2.776884 2.166411 1.092301 47 H 6.835200 4.710727 3.511545 2.171984 1.093121 48 H 5.861900 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799761 24 C 5.539411 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236133 6.556593 10.540035 7.376695 28 C 6.125651 8.527965 7.909055 11.876578 8.756629 29 C 6.573432 8.982761 8.551636 12.922255 9.550058 30 C 5.866976 8.208795 7.960307 12.737008 9.094014 31 C 4.524782 6.846640 6.606908 11.493845 7.764301 32 H 6.732517 7.888365 6.999167 8.828278 7.084308 33 H 5.726784 7.628271 7.211461 11.266661 8.067329 34 H 2.451106 4.200381 3.185384 7.108881 3.792866 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826415 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407098 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280207 9.778167 6.913798 42 H 7.638218 10.049854 9.628575 13.940962 10.620975 43 H 6.510788 8.766358 8.659655 13.628461 9.868001 44 H 3.388296 5.143695 5.011399 9.887129 6.131574 45 H 2.546026 3.913077 3.528334 8.131801 4.476684 46 H 2.764294 4.797990 4.187317 8.566608 5.081691 47 H 2.690424 4.481703 4.391623 9.421612 5.574943 48 H 3.434131 5.704594 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037584 9.080591 9.038035 7.930075 6.717736 27 C 8.707715 9.617742 9.376167 8.155217 7.068202 28 C 10.090584 11.001330 10.736288 9.493958 8.430768 29 C 10.847240 11.857687 11.719390 10.532008 9.387529 30 C 10.325613 11.435606 11.459813 10.366941 9.134068 31 C 8.970760 10.104153 10.188847 9.147720 7.883564 32 H 7.856337 8.302384 8.032879 7.270445 6.765293 33 H 9.090388 10.050045 10.099619 9.188425 8.134034 34 H 5.120938 6.012337 5.856929 4.738847 3.549845 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262527 9.057895 8.684978 7.412183 6.426467 42 H 11.924940 12.924532 12.757692 11.549921 10.427126 43 H 11.052789 12.215028 12.322642 11.275980 10.010510 44 H 7.097327 8.255498 8.567669 7.788508 6.551806 45 H 5.418669 6.521377 6.821672 6.100878 4.908260 46 H 6.437715 7.422971 7.300829 6.143220 4.914335 47 H 6.771950 7.925526 8.078726 7.113218 5.803295 48 H 7.827887 8.929389 8.929056 7.816106 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649025 5.638959 6.474504 7.246081 7.254664 33 H 3.121890 3.604831 4.014650 4.035522 3.598849 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993997 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203338 37 H 8.338199 9.149153 10.518436 11.160970 10.515004 38 H 10.059363 10.641789 12.027379 12.854183 12.386063 39 H 8.155179 8.195979 9.481325 10.612275 10.588818 40 H 5.897015 6.131505 7.471961 8.478067 8.316535 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034612 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320587 3.653295 4.737913 5.443989 5.226286 47 H 4.006246 4.726045 5.640879 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951922 4.910501 0.000000 35 H 2.824018 7.117040 4.795805 3.492954 0.000000 36 H 7.843565 8.688679 8.556258 5.241775 5.201964 37 H 9.137463 8.315045 9.275387 5.649685 6.813018 38 H 11.038928 9.057734 10.895991 7.036234 8.940047 39 H 9.446167 7.324296 9.455433 5.024267 8.080825 40 H 7.124833 6.403611 7.536375 2.762107 5.623172 41 H 3.368415 5.283108 4.149042 3.165931 4.518271 42 H 3.389596 8.032544 4.802510 6.928984 6.056086 43 H 2.135099 8.047852 4.125995 6.554353 4.566534 44 H 2.794040 5.150831 2.702168 3.633598 2.572181 45 H 4.099030 4.582082 3.798091 2.546473 3.019073 46 H 4.247933 7.379909 6.214289 2.662282 3.061599 47 H 4.429265 8.570766 6.827302 3.900317 2.516913 48 H 3.068388 7.874457 5.718100 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309172 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815010 10.103609 7.350927 5.444953 42 H 11.085362 12.244280 13.926214 11.589063 9.497633 43 H 9.711221 11.158550 13.134039 11.550463 9.235059 44 H 6.035326 7.109057 9.065062 8.302776 6.104996 45 H 4.819063 5.519134 7.341685 6.673130 4.592463 46 H 5.809595 6.874468 8.449168 6.369735 4.033448 47 H 5.372400 6.959700 8.856053 7.531672 5.145058 48 H 6.701140 8.108013 9.919668 8.081801 5.695759 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514082 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492371 6.400432 6.061853 4.762900 4.395575 47 H 4.894385 6.878346 5.989842 4.918711 4.817703 48 H 3.550517 5.137170 4.551641 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212244736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000016 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2953 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1108 585. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000102 -0.000001120 -0.000000765 2 9 -0.000000106 -0.000000161 -0.000000155 3 9 0.000000869 0.000001408 0.000000615 4 8 0.000000202 0.000000433 0.000000058 5 7 -0.000000306 -0.000000436 0.000000303 6 7 -0.000001007 0.000000741 0.000000987 7 7 -0.000000397 0.000000136 0.000000580 8 7 0.000000096 -0.000000328 -0.000000424 9 7 -0.000000285 -0.000000079 0.000000047 10 6 -0.000001094 0.000000916 0.000001184 11 6 -0.000001092 0.000001320 0.000001524 12 6 -0.000000258 -0.000000084 0.000000109 13 6 0.000000094 -0.000000041 0.000000074 14 6 0.000000295 -0.000000343 -0.000000392 15 6 0.000000748 -0.000000169 -0.000000589 16 6 0.000000101 -0.000000471 -0.000000410 17 6 -0.000000261 -0.000000993 -0.000000701 18 6 -0.000000138 -0.000000717 -0.000000523 19 6 -0.000000259 -0.000000176 -0.000000054 20 6 -0.000000119 -0.000000553 -0.000000371 21 6 -0.000000400 -0.000000860 -0.000000347 22 6 -0.000000466 -0.000000699 -0.000000340 23 6 -0.000000150 -0.000000339 -0.000000109 24 6 0.000000085 -0.000000036 -0.000000014 25 6 0.000000136 -0.000000132 -0.000000213 26 6 0.000000318 0.000000319 0.000000119 27 6 0.000000540 0.000000763 0.000000304 28 6 0.000000774 0.000000983 0.000000270 29 6 0.000000608 0.000000816 0.000000351 30 6 0.000000381 0.000000426 0.000000093 31 6 0.000000260 0.000000166 -0.000000082 32 1 -0.000001034 0.000000822 0.000001245 33 1 -0.000000689 0.000000495 0.000000700 34 1 0.000000084 0.000000190 0.000000102 35 1 0.000000198 -0.000000479 -0.000000448 36 1 -0.000000377 -0.000001325 -0.000000886 37 1 -0.000000617 -0.000001150 -0.000000553 38 1 -0.000000669 -0.000000932 -0.000000374 39 1 0.000000271 0.000000281 0.000000056 40 1 0.000000332 0.000000050 -0.000000122 41 1 0.000000599 0.000000890 0.000000395 42 1 0.000000763 0.000001010 0.000000384 43 1 0.000000308 0.000000271 0.000000031 44 1 -0.000000518 -0.000000247 0.000000158 45 1 -0.000000520 -0.000000244 0.000000076 46 1 0.000000928 0.000000079 -0.000000478 47 1 0.000000935 -0.000000411 -0.000000876 48 1 0.000000938 0.000000011 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001524 RMS 0.000000580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000073 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 1.14D-11 DEPred=-1.95D-11 R=-5.82D-01 Trust test=-5.82D-01 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.47650534D-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= 2.41177670D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.434485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972964 6.685675 2 9 0 -2.018491 10.802731 2.800186 3 9 0 2.366572 9.395209 -0.054847 4 8 0 1.083372 8.432579 4.455566 5 7 0 1.115337 11.190446 5.099053 6 7 0 2.097014 10.918151 5.982109 7 7 0 2.730071 12.575621 4.579128 8 7 0 -0.484684 7.382127 6.489049 9 7 0 3.758519 4.215876 11.982158 10 6 0 3.039218 11.773524 5.629299 11 6 0 1.511163 12.175278 4.271198 12 6 0 -0.112705 10.433349 5.106642 13 6 0 -0.057035 9.194296 4.172750 14 6 0 -1.349043 8.335059 4.371640 15 6 0 -1.352183 7.108871 3.451827 16 6 0 -1.469127 7.889815 5.802132 17 6 0 -2.181897 7.279901 8.045555 18 6 0 -0.861542 7.036550 7.767931 19 6 0 2.977807 4.698298 11.269390 20 6 0 0.125556 6.445502 8.681325 21 6 0 -0.111911 6.374159 10.061044 22 6 0 0.817373 5.800555 10.912226 23 6 0 2.015286 5.290120 10.393830 24 6 0 2.267875 5.364751 9.018331 25 6 0 1.329338 5.937672 8.175093 26 6 0 0.056484 9.651384 2.723853 27 6 0 1.173927 9.306743 1.963451 28 6 0 1.281478 9.742297 0.651784 29 6 0 0.308409 10.522349 0.047120 30 6 0 -0.810995 10.873871 0.793769 31 6 0 -0.916157 10.437339 2.103751 32 1 0 3.982971 11.823844 6.155275 33 1 0 0.886162 12.564615 3.479432 34 1 0 0.931533 8.013625 5.323169 35 1 0 -2.212462 8.963235 4.133951 36 1 0 -2.731949 7.071855 8.951963 37 1 0 -1.024040 6.787057 10.479754 38 1 0 0.627622 5.751967 11.979090 39 1 0 3.196225 4.971212 8.618315 40 1 0 1.519967 5.990393 7.109045 41 1 0 1.954608 8.701576 2.407151 42 1 0 0.428275 10.844588 -0.981052 43 1 0 -1.604695 11.481727 0.373487 44 1 0 -0.937376 11.088961 4.820662 45 1 0 -0.265812 10.108334 6.137467 46 1 0 -0.463417 6.500623 3.634177 47 1 0 -2.239527 6.496789 3.633183 48 1 0 -1.354694 7.415219 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430693 3.905891 5.599210 2.832125 0.000000 6 N 5.895804 5.203397 6.231922 3.088021 1.348193 7 N 7.617029 5.371835 5.632129 4.460009 2.190068 8 N 2.554162 5.259354 7.416518 2.774401 4.358377 9 N 9.345096 12.691300 13.177727 9.032529 10.149294 10 C 7.181374 5.875945 6.198254 4.045355 2.079052 11 C 6.595175 4.062784 5.212981 3.771577 1.346074 12 C 4.082163 3.014665 5.819409 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001173 5.875670 2.435815 3.841293 15 C 3.714193 3.809620 5.599397 2.948156 5.045916 16 C 1.736538 4.218835 7.161216 2.936510 4.250641 17 C 1.714008 6.320675 9.527834 4.987852 5.903049 18 C 2.541483 6.340437 8.785207 4.086974 5.318441 19 C 8.186118 11.573872 12.274890 7.997621 9.148216 20 C 3.980877 7.626938 9.489132 4.766857 6.027175 21 C 4.697981 8.715926 10.844394 6.089924 7.023113 22 C 6.071661 9.943293 11.644666 6.977590 7.933013 23 C 6.761599 10.213896 11.231652 6.782809 7.978623 24 C 6.292323 9.306444 9.928590 5.624362 7.115323 25 C 4.977393 7.985386 8.986787 4.485526 6.090933 26 C 5.255761 2.374225 3.622611 2.353468 3.021830 27 C 6.417353 3.623484 2.346008 2.642537 3.658384 28 C 7.585750 4.077983 1.340607 4.027824 4.680057 29 C 7.827125 3.615583 2.348804 4.939848 5.159410 30 C 6.910549 2.342822 3.606040 4.791377 4.727202 31 C 5.590325 1.354131 4.064713 3.680789 3.696751 32 H 7.958651 6.951031 6.861241 4.774658 3.120917 33 H 6.794843 3.464479 4.972713 4.250347 2.136359 34 H 4.125038 4.779874 5.735083 0.975353 3.190016 35 H 2.837853 2.280417 6.220947 3.353738 4.118997 36 H 2.449669 7.229995 10.607334 6.051928 6.827102 37 H 4.422243 8.722978 11.369984 6.590886 7.274525 38 H 6.770292 10.805758 12.693022 7.999800 8.783498 39 H 7.118047 9.749384 9.771582 5.811513 7.442726 40 H 4.918929 7.365157 7.976895 3.632607 5.589664 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861003 4.504017 2.591437 5.983623 6.128568 43 H 7.348253 2.553650 4.506439 5.760762 5.460255 44 H 4.157633 2.309342 6.128251 3.357542 2.073989 45 H 3.482609 3.832951 6.766295 2.730796 2.038834 46 H 4.209659 4.649938 5.476894 2.607621 5.160694 47 H 3.466763 4.391342 6.574082 3.932589 5.952672 48 H 4.608268 3.474725 4.879406 3.345551 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407450 6.399596 0.000000 9 N 9.147769 11.213737 7.629165 0.000000 10 C 1.320563 1.357126 5.695737 9.899205 0.000000 11 C 2.202454 1.319406 5.645933 11.307589 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299300 4.400734 2.971881 10.016484 4.284942 14 C 4.597965 5.887664 2.477623 10.048623 5.715031 15 C 5.727993 6.915270 3.170480 10.356411 6.766445 16 C 4.681942 6.409820 1.303353 8.889253 5.953003 17 C 5.983623 8.011754 2.305145 7.757166 7.300067 18 C 5.197022 7.331403 1.377311 6.860092 6.498354 19 C 8.210829 10.337950 6.484091 1.162016 9.048383 20 C 5.583637 7.822396 2.460840 5.391211 6.796478 21 C 6.493452 8.751365 3.730162 4.830020 7.663101 22 C 7.220341 9.469323 4.874548 3.508034 8.277818 23 C 7.151552 9.348808 5.086616 2.591456 8.110717 24 C 6.331516 8.480378 4.247783 3.510869 7.290603 25 C 5.495787 7.678242 2.867032 4.833140 6.592566 26 C 4.047801 4.375075 4.429344 11.356320 4.673521 27 C 4.427001 4.466421 5.190008 11.531328 4.796119 28 C 5.519066 5.054718 6.539372 12.847351 5.656075 29 C 6.211269 5.533486 7.210301 13.932695 6.339043 30 C 5.947886 5.455643 6.688420 13.798166 6.246268 31 C 4.934779 4.898440 5.362026 12.575456 5.464418 32 H 2.099309 2.149225 6.308740 9.585620 1.081598 33 H 3.231160 2.146963 6.147779 12.257578 3.143788 34 H 3.198252 4.959853 1.940035 8.170488 4.321214 35 H 5.080253 6.138090 3.321386 10.944605 6.141167 36 H 6.850760 8.902067 3.348495 7.711347 8.151820 37 H 6.858259 9.078448 4.070718 5.633920 8.056167 38 H 8.050612 10.283093 5.833969 3.487421 9.077158 39 H 6.597267 8.623188 4.888289 3.493157 7.431710 40 H 5.087805 7.157518 2.517924 5.648651 6.159738 41 H 4.208778 4.508553 4.934874 10.726432 4.582082 42 H 7.160706 6.261816 8.283992 14.935700 7.167753 43 H 6.743657 6.137932 7.447231 14.707750 7.019589 44 H 3.253561 3.964677 4.090118 10.980790 4.115315 45 H 2.502576 4.182253 2.757484 9.223704 3.735548 46 H 5.619888 6.927979 2.987941 9.629828 6.637201 47 H 6.623555 7.908471 3.466882 10.530171 7.726161 48 H 6.082410 6.931891 4.177894 11.320041 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789379 2.543931 1.564331 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200637 4.781527 4.814412 3.912116 4.671190 18 C 6.653074 4.379665 4.269476 3.668593 4.344504 19 C 10.345577 8.967805 8.932332 8.917769 9.256023 20 C 7.362028 5.360788 5.283602 4.931353 5.474616 21 C 8.355218 6.404929 6.529026 6.143691 6.764601 22 C 9.231559 7.485494 7.596223 7.341412 7.878846 23 C 9.227468 7.676946 7.631444 7.540367 7.927112 24 C 8.336136 6.830751 6.599264 6.595192 6.865330 25 C 7.360787 5.630807 5.342881 5.233301 5.556213 26 C 3.298546 2.513519 1.523522 2.534446 2.996441 27 C 3.697014 3.578312 2.531584 3.620625 3.664306 28 C 4.367185 4.718798 3.806458 4.768363 4.659543 29 C 4.692720 5.077797 4.349494 5.121802 5.099159 30 C 4.379337 4.391189 3.847979 4.419980 4.640407 31 C 3.689192 3.108521 2.562031 3.122546 3.617475 32 H 3.127792 4.450580 5.212156 6.616899 7.616001 33 H 1.081251 2.861440 3.567823 4.866346 5.897126 34 H 4.331508 2.644311 1.922164 2.491937 3.088019 35 H 4.919496 2.741595 2.168124 1.093890 2.155003 36 H 8.121483 5.739911 5.873738 4.948482 5.670681 37 H 8.602694 6.557157 6.819692 6.309595 7.042940 38 H 10.072297 8.348291 8.559049 8.273624 8.858613 39 H 8.581108 7.288059 6.941266 7.071716 7.207649 40 H 6.804869 5.139561 4.623176 4.606740 4.782832 41 H 3.967104 3.815766 2.721548 3.861044 3.816140 42 H 5.525352 6.125503 5.433292 6.173160 6.064324 43 H 5.038029 5.072267 4.697020 5.094322 5.353673 44 H 2.734473 1.091648 2.187361 2.820473 4.229290 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042058 4.213963 2.776883 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171985 1.093121 48 H 5.861903 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125652 8.527966 7.909055 11.876574 8.756628 29 C 6.573434 8.982764 8.551638 12.922252 9.550058 30 C 5.866978 8.208800 7.960310 12.737007 9.094015 31 C 4.524785 6.846644 6.606912 11.493845 7.764303 32 H 6.732509 7.888357 6.999154 8.828247 7.084289 33 H 5.726786 7.628280 7.211463 11.266648 8.067326 34 H 2.451103 4.200379 3.185382 7.108880 3.792864 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181799 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280206 9.778162 6.913795 42 H 7.638220 10.049857 9.628577 13.940958 10.620975 43 H 6.510792 8.766364 8.659659 13.628461 9.868004 44 H 3.388301 5.143705 5.011405 9.887129 6.131579 45 H 2.546025 3.913083 3.528338 8.131801 4.476687 46 H 2.764296 4.797989 4.187319 8.566614 5.081695 47 H 2.690423 4.481697 4.391620 9.421613 5.574942 48 H 3.434131 5.704592 5.400961 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080599 9.038035 7.930065 6.717725 27 C 8.707723 9.617748 9.376164 8.155205 7.068189 28 C 10.090592 11.001336 10.736285 9.493945 8.430756 29 C 10.847249 11.857694 11.719388 10.531997 9.387518 30 C 10.325624 11.435615 11.459813 10.366932 9.134059 31 C 8.970772 10.104163 10.188848 9.147711 7.883555 32 H 7.856345 8.302385 8.032851 7.270387 6.765239 33 H 9.090407 10.050058 10.099609 9.188394 8.134003 34 H 5.120945 6.012343 5.856928 4.738836 3.549831 35 H 6.800446 8.070158 8.399507 7.541862 6.166783 36 H 2.929410 4.249296 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057899 8.684973 7.412169 6.426452 42 H 11.924949 12.924539 12.757690 11.549909 10.427115 43 H 11.052801 12.215038 12.322643 11.275972 10.010502 44 H 7.097348 8.255515 8.567670 7.788495 6.551792 45 H 5.418691 6.521394 6.821673 6.100864 4.908243 46 H 6.437714 7.422972 7.300835 6.143230 4.914346 47 H 6.771941 7.925519 8.078727 7.113228 5.803305 48 H 7.827886 8.929390 8.929060 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638964 6.474512 7.246092 7.254675 33 H 3.121887 3.604821 4.014641 4.035519 3.598853 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994001 5.048545 4.095297 36 H 7.295113 8.312034 9.598533 10.022271 9.203343 37 H 8.338219 9.149170 10.518453 11.160989 10.515025 38 H 10.059376 10.641800 12.027390 12.854195 12.386078 39 H 8.155161 8.195959 9.481304 10.612256 10.588801 40 H 5.896994 6.131481 7.471939 8.478047 8.316517 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974614 4.910841 4.965856 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320584 3.653291 4.737909 5.443985 5.226282 47 H 4.006247 4.726047 5.640881 5.962966 5.409420 48 H 2.663621 3.188242 3.928235 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506819 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951913 4.910492 0.000000 35 H 2.824022 7.117038 4.795811 3.492951 0.000000 36 H 7.843570 8.688672 8.556269 5.241773 5.201964 37 H 9.137484 8.315076 9.275427 5.649699 6.813026 38 H 11.038943 9.057752 10.896017 7.036244 8.940051 39 H 9.446151 7.324213 9.455383 5.024250 8.080821 40 H 7.124815 6.403531 7.536324 2.762078 5.623166 41 H 3.368415 5.283110 4.149028 3.165932 4.518272 42 H 3.389596 8.032557 4.802507 6.928984 6.056091 43 H 2.135099 8.047865 4.126004 6.554353 4.566539 44 H 2.794041 5.150831 2.702174 3.633597 2.572183 45 H 4.099030 4.582079 3.798092 2.546472 3.019068 46 H 4.247929 7.379904 6.214282 2.662284 3.061599 47 H 4.429267 8.570761 6.827304 3.900316 2.516915 48 H 3.068387 7.874460 5.718101 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309158 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815024 10.103618 7.350904 5.444927 42 H 11.085365 12.244298 13.926227 11.589043 9.497613 43 H 9.711227 11.158572 13.134055 11.550447 9.235042 44 H 6.035336 7.109094 9.065088 8.302751 6.104967 45 H 4.819069 5.519171 7.341711 6.673105 4.592429 46 H 5.809594 6.874465 8.449166 6.369749 4.033466 47 H 5.372393 6.959684 8.856041 7.531688 5.145080 48 H 6.701137 8.108010 9.919667 8.081811 5.695771 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965283 4.514083 0.000000 45 H 4.563386 7.190072 6.074725 1.773866 0.000000 46 H 3.492368 6.400428 6.061849 4.762901 4.395575 47 H 4.894386 6.878349 5.989845 4.918714 4.817701 48 H 3.550523 5.137172 4.551639 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212245672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000014 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000094 -0.000001006 -0.000000779 2 9 0.000000010 -0.000000259 -0.000000134 3 9 0.000001021 0.000001354 0.000000521 4 8 0.000000296 0.000000278 0.000000206 5 7 -0.000001139 0.000001038 0.000001007 6 7 -0.000000399 -0.000000086 0.000000323 7 7 -0.000001368 0.000001467 0.000001933 8 7 0.000000101 -0.000000411 -0.000000371 9 7 -0.000000217 -0.000000137 0.000000106 10 6 -0.000000619 0.000000571 0.000000904 11 6 -0.000000213 -0.000000549 -0.000000080 12 6 -0.000000606 0.000000003 0.000000309 13 6 0.000000094 0.000000237 -0.000000041 14 6 0.000000278 -0.000000202 -0.000000385 15 6 0.000000849 -0.000000101 -0.000000553 16 6 0.000000071 -0.000000587 -0.000000558 17 6 -0.000000268 -0.000001112 -0.000000762 18 6 -0.000000108 -0.000000603 -0.000000397 19 6 -0.000000402 -0.000000052 -0.000000183 20 6 -0.000000122 -0.000000562 -0.000000329 21 6 -0.000000424 -0.000000790 -0.000000439 22 6 -0.000000261 -0.000000790 -0.000000346 23 6 -0.000000177 -0.000000348 -0.000000079 24 6 0.000000048 -0.000000060 0.000000061 25 6 0.000000109 -0.000000198 -0.000000169 26 6 0.000000252 0.000000371 0.000000119 27 6 0.000000525 0.000000754 0.000000308 28 6 0.000000631 0.000000998 0.000000495 29 6 0.000000653 0.000000821 0.000000251 30 6 0.000000374 0.000000397 0.000000137 31 6 0.000000206 0.000000195 0.000000124 32 1 -0.000001033 0.000000886 0.000001320 33 1 -0.000000626 0.000000409 0.000000742 34 1 0.000000247 0.000000158 0.000000011 35 1 0.000000132 -0.000000453 -0.000000504 36 1 -0.000000334 -0.000001361 -0.000000877 37 1 -0.000000609 -0.000001087 -0.000000569 38 1 -0.000000658 -0.000000888 -0.000000387 39 1 0.000000216 0.000000266 0.000000064 40 1 0.000000286 0.000000068 -0.000000169 41 1 0.000000616 0.000000896 0.000000354 42 1 0.000000761 0.000001011 0.000000372 43 1 0.000000299 0.000000266 0.000000050 44 1 -0.000000573 -0.000000226 0.000000077 45 1 -0.000000613 -0.000000287 0.000000161 46 1 0.000000918 0.000000059 -0.000000483 47 1 0.000000915 -0.000000385 -0.000000842 48 1 0.000000952 0.000000035 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000669 RMS 0.000000092 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= 7.28D-12 DEPred=-2.43D-11 R=-2.99D-01 Trust test=-2.99D-01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.48876675D-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= 2.41177666D-03 Quartic linear search produced a step of -0.56118. Iteration 1 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 0.00000 2.64611 R6 1.84315 -0.00000 -0.00000 0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 -0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 -0.00000 0.00000 -0.00000 2.46298 R14 2.60274 0.00000 -0.00000 0.00000 -0.00000 2.60274 R15 2.19589 0.00000 -0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 0.00000 2.06715 R26 2.06415 0.00000 -0.00000 0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 0.00000 2.04179 R31 2.77602 -0.00000 -0.00000 0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 -0.00000 0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 0.00000 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1.86141 0.00000 0.00000 -0.00000 0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 -0.00000 0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 -0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 -0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 -0.00000 0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90339 0.00000 -0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 -0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 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D82 0.00336 -0.00000 0.00000 -0.00000 0.00000 0.00336 D83 0.00834 0.00000 0.00000 0.00000 0.00000 0.00834 D84 -3.14063 -0.00000 0.00000 -0.00000 0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 -0.00000 0.00000 0.00626 D86 3.13821 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 -0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 -0.00000 0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 -0.00000 0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 -0.00000 -0.00000 0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 0.00000 -0.00000 0.00000 -0.00000 0.00430 D101 -3.12461 0.00000 -0.00000 0.00000 -0.00000 -3.12461 D102 0.01295 0.00000 -0.00000 0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 -0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 -0.00000 0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D111 0.00435 0.00000 -0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 -0.00000 0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 -0.00000 0.00000 -0.00000 -3.14091 D120 0.00163 0.00000 -0.00000 0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 0.00000 3.13848 D122 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.947110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961775 7.972965 6.685674 2 9 0 -2.018490 10.802728 2.800187 3 9 0 2.366575 9.395215 -0.054846 4 8 0 1.083375 8.432579 4.455566 5 7 0 1.115334 11.190448 5.099053 6 7 0 2.097016 10.918151 5.982103 7 7 0 2.730058 12.575636 4.579133 8 7 0 -0.484683 7.382123 6.489047 9 7 0 3.758515 4.215870 11.982158 10 6 0 3.039213 11.773532 5.629296 11 6 0 1.511155 12.175283 4.271200 12 6 0 -0.112706 10.433347 5.106643 13 6 0 -0.057033 9.194295 4.172751 14 6 0 -1.349040 8.335056 4.371639 15 6 0 -1.352177 7.108868 3.451825 16 6 0 -1.469126 7.889812 5.802131 17 6 0 -2.181895 7.279902 8.045554 18 6 0 -0.861541 7.036549 7.767930 19 6 0 2.977804 4.698293 11.269390 20 6 0 0.125556 6.445500 8.681324 21 6 0 -0.111902 6.374177 10.061046 22 6 0 0.817380 5.800572 10.912228 23 6 0 2.015284 5.290116 10.393830 24 6 0 2.267865 5.364729 9.018329 25 6 0 1.329328 5.937651 8.175090 26 6 0 0.056485 9.651384 2.723854 27 6 0 1.173930 9.306746 1.963452 28 6 0 1.281480 9.742301 0.651786 29 6 0 0.308410 10.522351 0.047122 30 6 0 -0.810994 10.873871 0.793771 31 6 0 -0.916156 10.437338 2.103753 32 1 0 3.982967 11.823856 6.155272 33 1 0 0.886149 12.564621 3.479437 34 1 0 0.931536 8.013624 5.323169 35 1 0 -2.212460 8.963231 4.133948 36 1 0 -2.731947 7.071857 8.951963 37 1 0 -1.024023 6.787091 10.479757 38 1 0 0.627636 5.751998 11.979094 39 1 0 3.196207 4.971175 8.618311 40 1 0 1.519951 5.990359 7.109040 41 1 0 1.954612 8.701579 2.407152 42 1 0 0.428276 10.844591 -0.981050 43 1 0 -1.604695 11.481727 0.373489 44 1 0 -0.937379 11.088957 4.820663 45 1 0 -0.265812 10.108332 6.137467 46 1 0 -0.463412 6.500621 3.634178 47 1 0 -2.239521 6.496786 3.633180 48 1 0 -1.354686 7.415217 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898403 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430689 3.905888 5.599208 2.832126 0.000000 6 N 5.895803 5.203393 6.231914 3.088017 1.348193 7 N 7.617024 5.371830 5.632136 4.460018 2.190068 8 N 2.554162 5.259353 7.416518 2.774402 4.358380 9 N 9.345095 12.691299 13.177730 9.032530 10.149299 10 C 7.181372 5.875941 6.198251 4.045358 2.079053 11 C 6.595170 4.062779 5.212983 3.771580 1.346074 12 C 4.082158 3.014663 5.819409 2.420244 1.442685 13 C 4.030379 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714195 3.809620 5.599396 2.948155 5.045915 16 C 1.736538 4.218833 7.161216 2.936510 4.250641 17 C 1.714008 6.320671 9.527833 4.987852 5.903047 18 C 2.541483 6.340435 8.785207 4.086974 5.318441 19 C 8.186118 11.573871 12.274893 7.997622 9.148220 20 C 3.980877 7.626935 9.489133 4.766857 6.027177 21 C 4.697982 8.715917 10.844389 6.089919 7.023101 22 C 6.071661 9.943286 11.644663 6.977586 7.933004 23 C 6.761598 10.213894 11.231654 6.782809 7.978627 24 C 6.292322 9.306448 9.928598 5.624369 7.115340 25 C 4.977392 7.985390 8.986794 4.485534 6.090950 26 C 5.255759 2.374225 3.622611 2.353468 3.021828 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585748 4.077983 1.340607 4.027823 4.680055 29 C 7.827123 3.615584 2.348804 4.939848 5.159407 30 C 6.910546 2.342822 3.606040 4.791376 4.727199 31 C 5.590321 1.354131 4.064713 3.680789 3.696748 32 H 7.958651 6.951028 6.861237 4.774661 3.120917 33 H 6.794835 3.464473 4.972720 4.250352 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190019 35 H 2.837852 2.280415 6.220946 3.353738 4.118997 36 H 2.449670 7.229991 10.607334 6.051928 6.827099 37 H 4.422244 8.722964 11.369974 6.590875 7.274502 38 H 6.770292 10.805748 12.693015 7.999792 8.783482 39 H 7.118046 9.749392 9.771595 5.811525 7.442753 40 H 4.918926 7.365167 7.976909 3.632625 5.589695 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861001 4.504017 2.591438 5.983623 6.128565 43 H 7.348249 2.553650 4.506439 5.760762 5.460252 44 H 4.157626 2.309340 6.128251 3.357542 2.073989 45 H 3.482605 3.832950 6.766295 2.730796 2.038834 46 H 4.209661 4.649939 5.476896 2.607621 5.160695 47 H 3.466768 4.391341 6.574081 3.932589 5.952672 48 H 4.608271 3.474727 4.879404 3.345549 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407454 6.399602 0.000000 9 N 9.147776 11.213750 7.629165 0.000000 10 C 1.320563 1.357126 5.695743 9.899217 0.000000 11 C 2.202454 1.319406 5.645936 11.307597 2.083457 12 C 2.425764 3.598468 3.370367 10.045699 3.464658 13 C 3.299297 4.400738 2.971882 10.016485 4.284943 14 C 4.597964 5.887667 2.477622 10.048622 5.715032 15 C 5.727990 6.915274 3.170478 10.356408 6.766446 16 C 4.681943 6.409822 1.303353 8.889253 5.953006 17 C 5.983625 8.011751 2.305145 7.757166 7.300068 18 C 5.197025 7.331405 1.377311 6.860092 6.498358 19 C 8.210836 10.337962 6.484091 1.162016 9.048394 20 C 5.583641 7.822402 2.460840 5.391210 6.796484 21 C 6.493442 8.751355 3.730160 4.830020 7.663092 22 C 7.220334 9.469315 4.874547 3.508034 8.277812 23 C 7.151559 9.348818 5.086615 2.591456 8.110727 24 C 6.331537 8.480405 4.247784 3.510868 7.290630 25 C 5.495809 7.678268 2.867033 4.833140 6.592593 26 C 4.047795 4.375077 4.429344 11.356321 4.673518 27 C 4.426994 4.466427 5.190008 11.531330 4.796117 28 C 5.519058 5.054723 6.539373 12.847353 5.656071 29 C 6.211261 5.533487 7.210300 13.932696 6.339039 30 C 5.947880 5.455641 6.688420 13.798167 6.246263 31 C 4.934773 4.898439 5.362025 12.575456 5.464414 32 H 2.099310 2.149225 6.308747 9.585636 1.081598 33 H 3.231160 2.146963 6.147781 12.257585 3.143788 34 H 3.198251 4.959861 1.940037 8.170488 4.321218 35 H 5.080253 6.138090 3.321387 10.944605 6.141168 36 H 6.850761 8.902063 3.348495 7.711345 8.151819 37 H 6.858238 9.078422 4.070714 5.633921 8.056144 38 H 8.050597 10.283075 5.833967 3.487421 9.077142 39 H 6.597298 8.623229 4.888291 3.493157 7.431751 40 H 5.087841 7.157560 2.517927 5.648651 6.159780 41 H 4.208770 4.508562 4.934875 10.726435 4.582082 42 H 7.160698 6.261817 8.283992 14.935702 7.167748 43 H 6.743651 6.137928 7.447230 14.707749 7.019583 44 H 3.253563 3.964675 4.090117 10.980790 4.115315 45 H 2.502579 4.182253 2.757485 9.223704 3.735549 46 H 5.619885 6.927986 2.987938 9.629825 6.637204 47 H 6.623554 7.908475 3.466881 10.530169 7.726162 48 H 6.082405 6.931894 4.177892 11.320038 6.979330 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200634 4.781523 4.814410 3.912116 4.671192 18 C 6.653074 4.379662 4.269475 3.668593 4.344504 19 C 10.345584 8.967806 8.932332 8.917768 9.256021 20 C 7.362030 5.360787 5.283602 4.931353 5.474615 21 C 8.355206 6.404918 6.529020 6.143689 6.764603 22 C 9.231551 7.485485 7.596217 7.341410 7.878847 23 C 9.227474 7.676947 7.631444 7.540366 7.927111 24 C 8.336156 6.830761 6.599269 6.595193 6.865325 25 C 7.360806 5.630818 5.342888 5.233302 5.556209 26 C 3.298546 2.513518 1.523521 2.534446 2.996441 27 C 3.697016 3.578311 2.531584 3.620625 3.664306 28 C 4.367186 4.718798 3.806458 4.768363 4.659543 29 C 4.692719 5.077796 4.349494 5.121801 5.099159 30 C 4.379333 4.391188 3.847979 4.419979 4.640407 31 C 3.689189 3.108520 2.562030 3.122545 3.617475 32 H 3.127792 4.450581 5.212157 6.616900 7.616002 33 H 1.081251 2.861440 3.567825 4.866345 5.897127 34 H 4.331512 2.644312 1.922164 2.491939 3.088019 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121479 5.739907 5.873736 4.948482 5.670684 37 H 8.602669 6.557136 6.819679 6.309591 7.042943 38 H 10.072280 8.348276 8.559040 8.273621 8.858615 39 H 8.581139 7.288075 6.941277 7.071718 7.207642 40 H 6.804903 5.139582 4.623190 4.606743 4.782824 41 H 3.967108 3.815766 2.721548 3.861044 3.816140 42 H 5.525350 6.125503 5.433292 6.173159 6.064324 43 H 5.038024 5.072266 4.697019 5.094320 5.353673 44 H 2.734471 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042060 4.213963 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027774 2.501814 3.716849 1.401822 22 C 5.975461 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941108 3.761870 2.452637 2.423041 25 C 4.156106 3.761264 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300165 6.765642 27 C 4.871232 7.236134 6.556593 10.540033 7.376695 28 C 6.125651 8.527965 7.909055 11.876576 8.756628 29 C 6.573433 8.982762 8.551637 12.922253 9.550058 30 C 5.866977 8.208797 7.960308 12.737007 9.094014 31 C 4.524783 6.846642 6.606910 11.493845 7.764301 32 H 6.732513 7.888359 6.999159 8.828261 7.084297 33 H 5.726785 7.628275 7.211461 11.266654 8.067327 34 H 2.451105 4.200380 3.185383 7.108880 3.792865 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213956 6.603448 2.937838 37 H 4.826417 2.740232 2.728119 4.582709 2.161615 38 H 6.864512 5.069585 4.647754 2.671565 3.407098 39 H 6.181800 5.880668 4.631872 2.674021 3.406832 40 H 3.774985 4.030341 2.683311 4.593831 2.150248 41 H 4.889461 7.136066 6.280206 9.778164 6.913796 42 H 7.638219 10.049855 9.628576 13.940959 10.620975 43 H 6.510790 8.766361 8.659656 13.628460 9.868002 44 H 3.388298 5.143700 5.011402 9.887129 6.131576 45 H 2.546025 3.913078 3.528335 8.131801 4.476685 46 H 2.764295 4.797990 4.187318 8.566610 5.081693 47 H 2.690424 4.481701 4.391622 9.421612 5.574943 48 H 3.434131 5.704593 5.400960 10.235584 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037588 9.080594 9.038035 7.930071 6.717731 27 C 8.707718 9.617743 9.376165 8.155212 7.068196 28 C 10.090587 11.001332 10.736286 9.493952 8.430763 29 C 10.847243 11.857689 11.719389 10.532003 9.387525 30 C 10.325617 11.435609 11.459813 10.366937 9.134064 31 C 8.970764 10.104157 10.188847 9.147716 7.883560 32 H 7.856336 8.302381 8.032864 7.270419 6.765269 33 H 9.090395 10.050048 10.099613 9.188411 8.134021 34 H 5.120940 6.012339 5.856928 4.738842 3.549839 35 H 6.800444 8.070157 8.399507 7.541864 6.166785 36 H 2.929413 4.249298 5.271602 5.283637 4.287647 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262528 9.057895 8.684975 7.412176 6.426460 42 H 11.924943 12.924535 12.757691 11.549916 10.427121 43 H 11.052794 12.215032 12.322643 11.275976 10.010507 44 H 7.097336 8.255505 8.567670 7.788503 6.551801 45 H 5.418678 6.521383 6.821673 6.100873 4.908254 46 H 6.437715 7.422972 7.300832 6.143224 4.914340 47 H 6.771947 7.925523 8.078726 7.113221 5.803299 48 H 7.827887 8.929390 8.929057 7.816110 6.534950 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649028 5.638962 6.474508 7.246087 7.254670 33 H 3.121890 3.604827 4.014647 4.035521 3.598852 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295112 8.312033 9.598532 10.022269 9.203340 37 H 8.338207 9.149159 10.518442 11.160978 10.515012 38 H 10.059368 10.641793 12.027383 12.854187 12.386068 39 H 8.155172 8.195970 9.481316 10.612267 10.588811 40 H 5.897007 6.131495 7.471952 8.478058 8.316527 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320586 3.653293 4.737911 5.443987 5.226284 47 H 4.006246 4.726047 5.640880 5.962964 5.409419 48 H 2.663621 3.188240 3.928233 4.239075 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506815 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951917 4.910497 0.000000 35 H 2.824020 7.117039 4.795808 3.492952 0.000000 36 H 7.843567 8.688673 8.556262 5.241773 5.201964 37 H 9.137471 8.315054 9.275402 5.649690 6.813021 38 H 11.038934 9.057737 10.896000 7.036238 8.940049 39 H 9.446160 7.324260 9.455412 5.024260 8.080823 40 H 7.124826 6.403577 7.536355 2.762095 5.623170 41 H 3.368415 5.283109 4.149036 3.165931 4.518271 42 H 3.389596 8.032551 4.802509 6.928984 6.056089 43 H 2.135099 8.047859 4.126000 6.554353 4.566536 44 H 2.794040 5.150831 2.702171 3.633598 2.572182 45 H 4.099030 4.582081 3.798091 2.546473 3.019070 46 H 4.247931 7.379907 6.214286 2.662283 3.061599 47 H 4.429266 8.570763 6.827304 3.900317 2.516914 48 H 3.068387 7.874459 5.718101 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309166 0.000000 38 H 4.710875 2.459148 0.000000 39 H 6.298191 4.957104 4.301407 0.000000 40 H 4.758639 4.297478 4.956860 2.475171 0.000000 41 H 8.213062 8.815015 10.103612 7.350917 5.444943 42 H 11.085363 12.244287 13.926219 11.589055 9.497625 43 H 9.711224 11.158559 13.134046 11.550456 9.235052 44 H 6.035330 7.109072 9.065072 8.302766 6.104985 45 H 4.819065 5.519148 7.341695 6.673121 4.592451 46 H 5.809596 6.874467 8.449168 6.369741 4.033455 47 H 5.372397 6.959694 8.856048 7.531678 5.145066 48 H 6.701139 8.108012 9.919668 8.081806 5.695764 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514082 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492370 6.400430 6.061851 4.762900 4.395575 47 H 4.894386 6.878348 5.989844 4.918713 4.817702 48 H 3.550521 5.137171 4.551640 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212543806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= 0.000015 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000009 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1100 308. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 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 -0.000000179 -0.000001025 -0.000000846 2 9 -0.000000017 -0.000000213 -0.000000160 3 9 0.000000962 0.000001365 0.000000556 4 8 0.000000265 0.000000348 0.000000132 5 7 -0.000000708 0.000000185 0.000000645 6 7 -0.000000753 0.000000405 0.000000679 7 7 -0.000000729 0.000000695 0.000001287 8 7 0.000000006 -0.000000382 -0.000000233 9 7 -0.000000170 -0.000000155 0.000000147 10 6 -0.000000878 0.000000811 0.000000974 11 6 -0.000000738 0.000000455 0.000000806 12 6 -0.000000394 -0.000000027 0.000000208 13 6 0.000000073 0.000000123 0.000000020 14 6 0.000000261 -0.000000273 -0.000000369 15 6 0.000000800 -0.000000140 -0.000000576 16 6 0.000000140 -0.000000536 -0.000000468 17 6 -0.000000135 -0.000001082 -0.000000740 18 6 0.000000028 -0.000000691 -0.000000513 19 6 -0.000000595 0.000000038 -0.000000334 20 6 -0.000000074 -0.000000560 -0.000000493 21 6 -0.000000435 -0.000000813 -0.000000477 22 6 -0.000000236 -0.000000825 -0.000000317 23 6 -0.000000015 -0.000000410 -0.000000103 24 6 -0.000000012 -0.000000003 0.000000086 25 6 0.000000104 -0.000000165 -0.000000083 26 6 0.000000247 0.000000370 0.000000120 27 6 0.000000554 0.000000746 0.000000299 28 6 0.000000668 0.000001017 0.000000361 29 6 0.000000612 0.000000819 0.000000319 30 6 0.000000395 0.000000398 0.000000134 31 6 0.000000211 0.000000199 -0.000000000 32 1 -0.000001063 0.000000843 0.000001267 33 1 -0.000000676 0.000000467 0.000000694 34 1 0.000000155 0.000000166 0.000000064 35 1 0.000000173 -0.000000471 -0.000000480 36 1 -0.000000395 -0.000001352 -0.000000842 37 1 -0.000000657 -0.000001131 -0.000000534 38 1 -0.000000699 -0.000000924 -0.000000383 39 1 0.000000203 0.000000321 0.000000078 40 1 0.000000314 0.000000076 -0.000000085 41 1 0.000000617 0.000000881 0.000000380 42 1 0.000000761 0.000001004 0.000000384 43 1 0.000000313 0.000000263 0.000000044 44 1 -0.000000537 -0.000000248 0.000000125 45 1 -0.000000559 -0.000000260 0.000000106 46 1 0.000000925 0.000000066 -0.000000479 47 1 0.000000923 -0.000000399 -0.000000861 48 1 0.000000945 0.000000024 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001365 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000048 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -1.68D-11 DEPred=-2.95D-11 R= 5.71D-01 Trust test= 5.71D-01 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.78831073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 -0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 -0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 -0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 -0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00000 -0.00000 3.11787 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13879 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-0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000020 0.000004 NO Predicted change in Energy=-8.069376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972962 6.685675 2 9 0 -2.018488 10.802736 2.800189 3 9 0 2.366566 9.395201 -0.054851 4 8 0 1.083372 8.432578 4.455565 5 7 0 1.115341 11.190445 5.099051 6 7 0 2.097020 10.918148 5.982105 7 7 0 2.730074 12.575621 4.579126 8 7 0 -0.484684 7.382129 6.489050 9 7 0 3.758519 4.215880 11.982159 10 6 0 3.039223 11.773522 5.629296 11 6 0 1.511169 12.175273 4.271193 12 6 0 -0.112702 10.433350 5.106643 13 6 0 -0.057035 9.194297 4.172751 14 6 0 -1.349043 8.335061 4.371642 15 6 0 -1.352186 7.108874 3.451828 16 6 0 -1.469128 7.889816 5.802133 17 6 0 -2.181899 7.279897 8.045554 18 6 0 -0.861543 7.036549 7.767932 19 6 0 2.977807 4.698302 11.269391 20 6 0 0.125555 6.445502 8.681325 21 6 0 -0.111919 6.374145 10.061042 22 6 0 0.817365 5.800542 10.912225 23 6 0 2.015286 5.290122 10.393831 24 6 0 2.267883 5.364768 9.018335 25 6 0 1.329344 5.937688 8.175096 26 6 0 0.056483 9.651384 2.723854 27 6 0 1.173925 9.306740 1.963450 28 6 0 1.281475 9.742293 0.651783 29 6 0 0.308406 10.522347 0.047120 30 6 0 -0.810996 10.873872 0.793770 31 6 0 -0.916157 10.437341 2.103753 32 1 0 3.982975 11.823843 6.155273 33 1 0 0.886167 12.564610 3.479427 34 1 0 0.931533 8.013624 5.323169 35 1 0 -2.212462 8.963239 4.133953 36 1 0 -2.731952 7.071850 8.951961 37 1 0 -1.024054 6.787030 10.479751 38 1 0 0.627608 5.751941 11.979087 39 1 0 3.196238 4.971242 8.618320 40 1 0 1.519980 5.990421 7.109050 41 1 0 1.954605 8.701571 2.407149 42 1 0 0.428271 10.844584 -0.981053 43 1 0 -1.604694 11.481730 0.373489 44 1 0 -0.937373 11.088963 4.820664 45 1 0 -0.265808 10.108335 6.137468 46 1 0 -0.463421 6.500626 3.634177 47 1 0 -2.239530 6.496793 3.633185 48 1 0 -1.354698 7.415223 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898410 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641970 4.240219 4.787178 0.000000 5 N 5.430698 3.905889 5.599212 2.832124 0.000000 6 N 5.895810 5.203394 6.231922 3.088019 1.348193 7 N 7.617034 5.371832 5.632136 4.460011 2.190068 8 N 2.554161 5.259354 7.416517 2.774402 4.358377 9 N 9.345095 12.691298 13.177727 9.032528 10.149292 10 C 7.181380 5.875943 6.198258 4.045356 2.079053 11 C 6.595180 4.062781 5.212980 3.771574 1.346074 12 C 4.082168 3.014664 5.819410 2.420244 1.442685 13 C 4.030383 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001173 5.875668 2.435816 3.841293 15 C 3.714189 3.809621 5.599393 2.948156 5.045915 16 C 1.736538 4.218835 7.161214 2.936510 4.250642 17 C 1.714008 6.320676 9.527832 4.987854 5.903054 18 C 2.541484 6.340438 8.785206 4.086975 5.318444 19 C 8.186118 11.573870 12.274890 7.997620 9.148213 20 C 3.980877 7.626937 9.489132 4.766858 6.027176 21 C 4.697981 8.715929 10.844397 6.089930 7.023124 22 C 6.071660 9.943296 11.644670 6.977595 7.933022 23 C 6.761599 10.213895 11.231652 6.782809 7.978622 24 C 6.292323 9.306439 9.928586 5.624357 7.115311 25 C 4.977394 7.985381 8.986782 4.485521 6.090921 26 C 5.255762 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642536 3.658384 28 C 7.585749 4.077983 1.340607 4.027823 4.680058 29 C 7.827125 3.615584 2.348804 4.939848 5.159410 30 C 6.910549 2.342822 3.606040 4.791376 4.727202 31 C 5.590326 1.354131 4.064713 3.680789 3.696750 32 H 7.958657 6.951029 6.861247 4.774660 3.120917 33 H 6.794847 3.464475 4.972711 4.250344 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190016 35 H 2.837853 2.280417 6.220945 3.353738 4.118996 36 H 2.449669 7.229996 10.607332 6.051930 6.827108 37 H 4.422243 8.722986 11.369991 6.590895 7.274546 38 H 6.770291 10.805763 12.693028 7.999807 8.783513 39 H 7.118048 9.749376 9.771574 5.811504 7.442706 40 H 4.918930 7.365149 7.976886 3.632594 5.589641 41 H 6.558009 4.511634 2.590806 2.242189 3.761010 42 H 8.861002 4.504017 2.591438 5.983623 6.128568 43 H 7.348253 2.553651 4.506439 5.760762 5.460254 44 H 4.157637 2.309341 6.128253 3.357542 2.073990 45 H 3.482615 3.832951 6.766295 2.730795 2.038834 46 H 4.209656 4.649938 5.476889 2.607621 5.160693 47 H 3.466758 4.391343 6.574078 3.932589 5.952672 48 H 4.608265 3.474726 4.879402 3.345552 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407450 6.399597 0.000000 9 N 9.147766 11.213735 7.629165 0.000000 10 C 1.320563 1.357126 5.695738 9.899203 0.000000 11 C 2.202454 1.319406 5.645932 11.307586 2.083457 12 C 2.425764 3.598468 3.370366 10.045695 3.464658 13 C 3.299299 4.400735 2.971881 10.016483 4.284943 14 C 4.597964 5.887665 2.477623 10.048623 5.715032 15 C 5.727992 6.915271 3.170481 10.356412 6.766445 16 C 4.681943 6.409822 1.303353 8.889253 5.953005 17 C 5.983630 8.011759 2.305145 7.757166 7.300074 18 C 5.197026 7.331406 1.377311 6.860092 6.498358 19 C 8.210826 10.337948 6.484091 1.162016 9.048381 20 C 5.583639 7.822398 2.460840 5.391210 6.796480 21 C 6.493466 8.751379 3.730163 4.830019 7.663116 22 C 7.220353 9.469334 4.874549 3.508033 8.277831 23 C 7.151551 9.348808 5.086616 2.591456 8.110717 24 C 6.331501 8.480365 4.247782 3.510868 7.290589 25 C 5.495773 7.678229 2.867030 4.833139 6.592553 26 C 4.047799 4.375076 4.429343 11.356319 4.673521 27 C 4.427000 4.466425 5.190007 11.531328 4.796121 28 C 5.519065 5.054723 6.539372 12.847350 5.656077 29 C 6.211267 5.533489 7.210300 13.932694 6.339045 30 C 5.947884 5.455644 6.688420 13.798165 6.246267 31 C 4.934776 4.898440 5.362026 12.575455 5.464417 32 H 2.099309 2.149225 6.308741 9.585619 1.081598 33 H 3.231160 2.146964 6.147778 12.257575 3.143788 34 H 3.198251 4.959855 1.940036 8.170487 4.321215 35 H 5.080252 6.138090 3.321386 10.944604 6.141167 36 H 6.850768 8.902074 3.348495 7.711347 8.151828 37 H 6.858284 9.078472 4.070720 5.633919 8.056193 38 H 8.050630 10.283111 5.833970 3.487420 9.077178 39 H 6.597241 8.623165 4.888287 3.493156 7.431685 40 H 5.087777 7.157493 2.517922 5.648650 6.159711 41 H 4.208777 4.508559 4.934873 10.726432 4.582086 42 H 7.160705 6.261819 8.283992 14.935700 7.167754 43 H 6.743655 6.137932 7.447230 14.707748 7.019588 44 H 3.253562 3.964677 4.090116 10.980786 4.115316 45 H 2.502576 4.182253 2.757483 9.223700 3.735548 46 H 5.619886 6.927980 2.987943 9.629831 6.637202 47 H 6.623554 7.908472 3.466882 10.530172 7.726161 48 H 6.082408 6.931892 4.177895 11.320043 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520033 1.502987 2.479412 17 C 7.200642 4.781531 4.814413 3.912116 4.671187 18 C 6.653076 4.379666 4.269477 3.668593 4.344504 19 C 10.345574 8.967802 8.932331 8.917769 9.256025 20 C 7.362029 5.360788 5.283602 4.931353 5.474617 21 C 8.355229 6.404937 6.529031 6.143692 6.764600 22 C 9.231569 7.485500 7.596226 7.341413 7.878846 23 C 9.227466 7.676945 7.631444 7.540367 7.927114 24 C 8.336123 6.830742 6.599259 6.595191 6.865334 25 C 7.360774 5.630797 5.342876 5.233300 5.556217 26 C 3.298543 2.513519 1.523521 2.534446 2.996440 27 C 3.697012 3.578312 2.531584 3.620623 3.664303 28 C 4.367183 4.718799 3.806458 4.768362 4.659540 29 C 4.692718 5.077797 4.349494 5.121801 5.099156 30 C 4.379334 4.391189 3.847979 4.419979 4.640406 31 C 3.689189 3.108521 2.562031 3.122545 3.617474 32 H 3.127792 4.450580 5.212158 6.616900 7.616003 33 H 1.081251 2.861440 3.567820 4.866343 5.897122 34 H 4.331506 2.644311 1.922164 2.491938 3.088019 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121490 5.739915 5.873740 4.948481 5.670678 37 H 8.602716 6.557172 6.819701 6.309598 7.042938 38 H 10.072313 8.348301 8.559055 8.273625 8.858611 39 H 8.581086 7.288043 6.941258 7.071714 7.207654 40 H 6.804844 5.139543 4.623164 4.606738 4.782839 41 H 3.967103 3.815767 2.721548 3.861042 3.816137 42 H 5.525350 6.125504 5.433292 6.173159 6.064321 43 H 5.038026 5.072267 4.697020 5.094321 5.353672 44 H 2.734474 1.091648 2.187361 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042054 4.213962 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229200 0.000000 21 C 4.719914 3.027771 2.501814 3.716848 1.401822 22 C 5.975463 4.404756 3.772668 2.451532 2.423115 23 C 6.323230 5.204803 4.268665 1.429441 2.799761 24 C 5.539410 4.941111 3.761870 2.452636 2.423041 25 C 4.156105 3.761268 2.484606 3.718624 1.401161 26 C 3.860883 6.241377 5.755246 10.300163 6.765642 27 C 4.871231 7.236134 6.556593 10.540030 7.376694 28 C 6.125650 8.527966 7.909055 11.876573 8.756628 29 C 6.573433 8.982764 8.551637 12.922251 9.550057 30 C 5.866978 8.208800 7.960310 12.737006 9.094015 31 C 4.524785 6.846645 6.606912 11.493844 7.764303 32 H 6.732511 7.888364 6.999158 8.828245 7.084292 33 H 5.726786 7.628285 7.211464 11.266645 8.067326 34 H 2.451104 4.200380 3.185383 7.108879 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937840 37 H 4.826421 2.740226 2.728120 4.582707 2.161615 38 H 6.864515 5.069581 4.647753 2.671565 3.407098 39 H 6.181797 5.880672 4.631872 2.674020 3.406832 40 H 3.774983 4.030346 2.683311 4.593829 2.150248 41 H 4.889459 7.136065 6.280205 9.778161 6.913795 42 H 7.638219 10.049856 9.628576 13.940957 10.620975 43 H 6.510791 8.766364 8.659659 13.628459 9.868004 44 H 3.388301 5.143708 5.011406 9.887126 6.131578 45 H 2.546027 3.913088 3.528339 8.131797 4.476686 46 H 2.764296 4.797987 4.187320 8.566616 5.081696 47 H 2.690422 4.481693 4.391619 9.421615 5.574942 48 H 3.434131 5.704589 5.400961 10.235589 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787388 2.425019 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037599 9.080603 9.038034 7.930060 6.717720 27 C 8.707728 9.617751 9.376163 8.155200 7.068184 28 C 10.090596 11.001340 10.736285 9.493941 8.430751 29 C 10.847253 11.857697 11.719388 10.531992 9.387514 30 C 10.325628 11.435618 11.459812 10.366927 9.134054 31 C 8.970776 10.104166 10.188847 9.147707 7.883550 32 H 7.856361 8.302400 8.032851 7.270373 6.765225 33 H 9.090418 10.050066 10.099607 9.188382 8.133991 34 H 5.120951 6.012347 5.856928 4.738831 3.549825 35 H 6.800447 8.070160 8.399507 7.541861 6.166781 36 H 2.929408 4.249295 5.271604 5.283643 4.287653 37 H 1.085257 2.133311 3.389056 3.872391 3.401661 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872141 3.407165 2.156100 1.084766 2.148431 40 H 3.394789 3.872191 3.394928 2.143868 1.084241 41 H 8.262537 9.057903 8.684973 7.412164 6.426447 42 H 11.924953 12.924543 12.757690 11.549905 10.427110 43 H 11.052805 12.215041 12.322643 11.275967 10.010498 44 H 7.097355 8.255520 8.567668 7.788485 6.551783 45 H 5.418699 6.521399 6.821671 6.100853 4.908231 46 H 6.437713 7.422972 7.300838 6.143236 4.914352 47 H 6.771937 7.925516 8.078729 7.113234 5.803312 48 H 7.827886 8.929390 8.929062 7.816118 6.534958 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649031 5.638968 6.474516 7.246094 7.254675 33 H 3.121883 3.604818 4.014638 4.035515 3.598848 34 H 3.194434 3.608132 4.993255 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048544 4.095296 36 H 7.295114 8.312034 9.598532 10.022270 9.203343 37 H 8.338227 9.149178 10.518461 11.160997 10.515032 38 H 10.059382 10.641806 12.027396 12.854201 12.386083 39 H 8.155153 8.195950 9.481295 10.612248 10.588793 40 H 5.896984 6.131471 7.471929 8.478038 8.316508 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487517 5.711463 6.131351 5.425715 46 H 3.320582 3.653287 4.737904 5.443981 5.226280 47 H 4.006246 4.726044 5.640878 5.962963 5.409419 48 H 2.663620 3.188239 3.928231 4.239073 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506819 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951915 4.910490 0.000000 35 H 2.824021 7.117038 4.795808 3.492951 0.000000 36 H 7.843571 8.688680 8.556274 5.241775 5.201964 37 H 9.137492 8.315104 9.275447 5.649708 6.813029 38 H 11.038949 9.057775 10.896032 7.036251 8.940053 39 H 9.446143 7.324186 9.455363 5.024241 8.080818 40 H 7.124806 6.403504 7.536302 2.762064 5.623164 41 H 3.368415 5.283115 4.149025 3.165930 4.518270 42 H 3.389596 8.032559 4.802504 6.928983 6.056089 43 H 2.135099 8.047864 4.126000 6.554352 4.566538 44 H 2.794041 5.150831 2.702176 3.633597 2.572183 45 H 4.099030 4.582079 3.798093 2.546472 3.019069 46 H 4.247928 7.379906 6.214277 2.662284 3.061599 47 H 4.429267 8.570763 6.827301 3.900316 2.516915 48 H 3.068386 7.874461 5.718096 3.756730 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309152 0.000000 38 H 4.710869 2.459146 0.000000 39 H 6.298198 4.957103 4.301407 0.000000 40 H 4.758648 4.297479 4.956860 2.475169 0.000000 41 H 8.213061 8.815032 10.103624 7.350895 5.444916 42 H 11.085364 12.244306 13.926233 11.589035 9.497604 43 H 9.711228 11.158580 13.134061 11.550439 9.235034 44 H 6.035339 7.109107 9.065096 8.302736 6.104951 45 H 4.819075 5.519188 7.341721 6.673088 4.592409 46 H 5.809592 6.874462 8.449165 6.369757 4.033476 47 H 5.372388 6.959676 8.856035 7.531697 5.145092 48 H 6.701134 8.108009 9.919666 8.081817 5.695777 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459623 5.965285 4.514084 0.000000 45 H 4.563386 7.190072 6.074725 1.773866 0.000000 46 H 3.492363 6.400424 6.061847 4.762901 4.395575 47 H 4.894382 6.878346 5.989844 4.918714 4.817702 48 H 3.550520 5.137168 4.551638 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213466303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000018 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1155. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000057 -0.000001071 -0.000000737 2 9 -0.000000030 -0.000000220 -0.000000122 3 9 0.000000953 0.000001392 0.000000562 4 8 0.000000162 0.000000243 0.000000286 5 7 -0.000000357 0.000000424 0.000000360 6 7 -0.000000756 0.000000395 0.000000993 7 7 -0.000001219 0.000000958 0.000000963 8 7 0.000000172 -0.000000332 -0.000000483 9 7 -0.000000344 -0.000000001 -0.000000017 10 6 -0.000000881 0.000000345 0.000001092 11 6 -0.000000729 0.000000569 0.000000778 12 6 -0.000000520 -0.000000175 0.000000216 13 6 0.000000138 0.000000135 0.000000012 14 6 0.000000288 -0.000000230 -0.000000400 15 6 0.000000834 -0.000000134 -0.000000601 16 6 0.000000109 -0.000000561 -0.000000512 17 6 -0.000000364 -0.000001061 -0.000000661 18 6 -0.000000288 -0.000000607 -0.000000531 19 6 0.000000159 -0.000000509 0.000000323 20 6 -0.000000279 -0.000000525 -0.000000158 21 6 -0.000000398 -0.000000833 -0.000000262 22 6 -0.000000671 -0.000000578 -0.000000336 23 6 -0.000000405 -0.000000183 -0.000000122 24 6 0.000000188 -0.000000077 -0.000000239 25 6 0.000000191 -0.000000202 -0.000000348 26 6 0.000000332 0.000000341 0.000000103 27 6 0.000000536 0.000000764 0.000000263 28 6 0.000000714 0.000000926 0.000000502 29 6 0.000000645 0.000000848 0.000000252 30 6 0.000000363 0.000000428 0.000000056 31 6 0.000000201 0.000000136 0.000000119 32 1 -0.000000934 0.000000873 0.000001328 33 1 -0.000000561 0.000000404 0.000000814 34 1 0.000000228 0.000000241 -0.000000045 35 1 0.000000140 -0.000000487 -0.000000478 36 1 -0.000000302 -0.000001351 -0.000000909 37 1 -0.000000559 -0.000001113 -0.000000600 38 1 -0.000000631 -0.000000911 -0.000000363 39 1 0.000000336 0.000000217 0.000000033 40 1 0.000000304 0.000000067 -0.000000235 41 1 0.000000582 0.000000932 0.000000341 42 1 0.000000759 0.000001021 0.000000361 43 1 0.000000288 0.000000279 0.000000040 44 1 -0.000000517 -0.000000224 0.000000073 45 1 -0.000000592 -0.000000251 0.000000139 46 1 0.000000910 0.000000065 -0.000000479 47 1 0.000000911 -0.000000391 -0.000000850 48 1 0.000000949 0.000000022 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001392 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000067 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= 4.09D-12 DEPred=-8.07D-12 R=-5.07D-01 Trust test=-5.07D-01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.83538637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 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 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.450334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972966 6.685673 2 9 0 -2.018490 10.802727 2.800189 3 9 0 2.366576 9.395218 -0.054846 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115332 11.190450 5.099052 6 7 0 2.097017 10.918153 5.982099 7 7 0 2.730051 12.575645 4.579132 8 7 0 -0.484682 7.382122 6.489047 9 7 0 3.758512 4.215866 11.982159 10 6 0 3.039212 11.773538 5.629292 11 6 0 1.511148 12.175289 4.271201 12 6 0 -0.112705 10.433346 5.106644 13 6 0 -0.057032 9.194295 4.172751 14 6 0 -1.349038 8.335054 4.371638 15 6 0 -1.352173 7.108866 3.451825 16 6 0 -1.469124 7.889810 5.802130 17 6 0 -2.181895 7.279903 8.045554 18 6 0 -0.861541 7.036549 7.767930 19 6 0 2.977800 4.698289 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111898 6.374186 10.061047 22 6 0 0.817383 5.800580 10.912230 23 6 0 2.015282 5.290113 10.393831 24 6 0 2.267859 5.364715 9.018328 25 6 0 1.329323 5.937639 8.175089 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173931 9.306747 1.963452 28 6 0 1.281481 9.742303 0.651786 29 6 0 0.308410 10.522353 0.047123 30 6 0 -0.810995 10.873871 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982967 11.823862 6.155265 33 1 0 0.886139 12.564628 3.479442 34 1 0 0.931539 8.013624 5.323169 35 1 0 -2.212459 8.963228 4.133946 36 1 0 -2.731947 7.071858 8.951963 37 1 0 -1.024015 6.787110 10.479759 38 1 0 0.627643 5.752014 11.979096 39 1 0 3.196197 4.971152 8.618309 40 1 0 1.519942 5.990339 7.109038 41 1 0 1.954614 8.701582 2.407151 42 1 0 0.428275 10.844592 -0.981049 43 1 0 -1.604696 11.481726 0.373490 44 1 0 -0.937380 11.088955 4.820664 45 1 0 -0.265811 10.108331 6.137468 46 1 0 -0.463408 6.500619 3.634180 47 1 0 -2.239518 6.496784 3.633177 48 1 0 -1.354679 7.415215 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430687 3.905885 5.599208 2.832128 0.000000 6 N 5.895804 5.203391 6.231910 3.088017 1.348193 7 N 7.617023 5.371826 5.632138 4.460022 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358382 9 N 9.345095 12.691299 13.177734 9.032531 10.149305 10 C 7.181373 5.875938 6.198247 4.045359 2.079052 11 C 6.595166 4.062775 5.212987 3.771585 1.346074 12 C 4.082156 3.014662 5.819409 2.420244 1.442685 13 C 4.030378 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714197 3.809621 5.599396 2.948155 5.045915 16 C 1.736539 4.218831 7.161216 2.936510 4.250642 17 C 1.714008 6.320668 9.527834 4.987852 5.903047 18 C 2.541483 6.340432 8.785208 4.086974 5.318443 19 C 8.186117 11.573870 12.274896 7.997623 9.148226 20 C 3.980877 7.626934 9.489135 4.766858 6.027179 21 C 4.697982 8.715912 10.844388 6.089916 7.023097 22 C 6.071661 9.943282 11.644663 6.977584 7.933002 23 C 6.761598 10.213893 11.231658 6.782811 7.978632 24 C 6.292321 9.306450 9.928604 5.624374 7.115352 25 C 4.977392 7.985392 8.986800 4.485540 6.090962 26 C 5.255758 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642538 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680054 29 C 7.827121 3.615584 2.348804 4.939849 5.159406 30 C 6.910543 2.342822 3.606040 4.791377 4.727197 31 C 5.590319 1.354131 4.064713 3.680789 3.696746 32 H 7.958653 6.951024 6.861232 4.774662 3.120917 33 H 6.794830 3.464469 4.972730 4.250358 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190020 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827099 37 H 4.422244 8.722955 11.369970 6.590869 7.274490 38 H 6.770292 10.805742 12.693013 7.999789 8.783475 39 H 7.118045 9.749397 9.771604 5.811533 7.442771 40 H 4.918925 7.365172 7.976918 3.632635 5.589714 41 H 6.558010 4.511634 2.590805 2.242191 3.761009 42 H 8.860999 4.504018 2.591438 5.983624 6.128564 43 H 7.348246 2.553650 4.506439 5.760762 5.460250 44 H 4.157622 2.309338 6.128252 3.357542 2.073989 45 H 3.482603 3.832950 6.766295 2.730796 2.038835 46 H 4.209661 4.649941 5.476899 2.607621 5.160696 47 H 3.466771 4.391340 6.574080 3.932589 5.952672 48 H 4.608273 3.474729 4.879401 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407458 6.399606 0.000000 9 N 9.147783 11.213761 7.629165 0.000000 10 C 1.320563 1.357126 5.695747 9.899228 0.000000 11 C 2.202454 1.319406 5.645939 11.307605 2.083457 12 C 2.425765 3.598468 3.370367 10.045701 3.464658 13 C 3.299296 4.400739 2.971882 10.016486 4.284942 14 C 4.597965 5.887667 2.477622 10.048622 5.715033 15 C 5.727990 6.915276 3.170477 10.356407 6.766445 16 C 4.681945 6.409823 1.303353 8.889253 5.953008 17 C 5.983627 8.011752 2.305145 7.757165 7.300071 18 C 5.197029 7.331408 1.377311 6.860092 6.498362 19 C 8.210843 10.337973 6.484091 1.162016 9.048405 20 C 5.583647 7.822407 2.460840 5.391210 6.796491 21 C 6.493440 8.751352 3.730159 4.830020 7.663090 22 C 7.220333 9.469315 4.874546 3.508034 8.277813 23 C 7.151566 9.348828 5.086615 2.591456 8.110737 24 C 6.331551 8.480423 4.247784 3.510868 7.290649 25 C 5.495824 7.678285 2.867034 4.833140 6.592611 26 C 4.047792 4.375077 4.429344 11.356322 4.673515 27 C 4.426990 4.466428 5.190009 11.531333 4.796114 28 C 5.519054 5.054723 6.539373 12.847356 5.656067 29 C 6.211258 5.533486 7.210301 13.932698 6.339034 30 C 5.947877 5.455638 6.688419 13.798168 6.246259 31 C 4.934770 4.898436 5.362025 12.575457 5.464410 32 H 2.099310 2.149225 6.308752 9.585650 1.081598 33 H 3.231161 2.146963 6.147783 12.257592 3.143788 34 H 3.198252 4.959865 1.940038 8.170489 4.321220 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850764 8.902064 3.348495 7.711344 8.151822 37 H 6.858228 9.078410 4.070712 5.633921 8.056134 38 H 8.050592 10.283069 5.833966 3.487421 9.077137 39 H 6.597319 8.623256 4.888292 3.493157 7.431777 40 H 5.087863 7.157585 2.517929 5.648651 6.159806 41 H 4.208767 4.508566 4.934877 10.726438 4.582080 42 H 7.160695 6.261815 8.283992 14.935705 7.167743 43 H 6.743648 6.137924 7.447229 14.707750 7.019579 44 H 3.253563 3.964673 4.090116 10.980791 4.115315 45 H 2.502580 4.182253 2.757486 9.223705 3.735550 46 H 5.619885 6.927990 2.987936 9.629822 6.637205 47 H 6.623554 7.908476 3.466881 10.530169 7.726163 48 H 6.082402 6.931893 4.177891 11.320035 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200632 4.781521 4.814410 3.912116 4.671192 18 C 6.653076 4.379662 4.269475 3.668593 4.344504 19 C 10.345592 8.967807 8.932333 8.917768 9.256020 20 C 7.362034 5.360787 5.283602 4.931353 5.474614 21 C 8.355201 6.404912 6.529016 6.143688 6.764603 22 C 9.231549 7.485481 7.596215 7.341409 7.878847 23 C 9.227480 7.676948 7.631445 7.540366 7.927109 24 C 8.336171 6.830767 6.599274 6.595194 6.865322 25 C 7.360821 5.630825 5.342892 5.233303 5.556206 26 C 3.298547 2.513518 1.523521 2.534446 2.996441 27 C 3.697019 3.578312 2.531584 3.620625 3.664306 28 C 4.367188 4.718798 3.806458 4.768362 4.659543 29 C 4.692719 5.077796 4.349494 5.121801 5.099159 30 C 4.379332 4.391188 3.847978 4.419978 4.640407 31 C 3.689187 3.108520 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212156 6.616901 7.616002 33 H 1.081251 2.861439 3.567827 4.866346 5.897129 34 H 4.331516 2.644312 1.922165 2.491939 3.088019 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121477 5.739905 5.873736 4.948482 5.670684 37 H 8.602657 6.557125 6.819673 6.309589 7.042945 38 H 10.072273 8.348269 8.559036 8.273620 8.858616 39 H 8.581161 7.288086 6.941283 7.071719 7.207638 40 H 6.804924 5.139595 4.623198 4.606744 4.782819 41 H 3.967113 3.815767 2.721549 3.861045 3.816140 42 H 5.525351 6.125503 5.433292 6.173158 6.064323 43 H 5.038021 5.072265 4.697019 5.094319 5.353673 44 H 2.734469 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170090 46 H 6.042065 4.213963 2.776885 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268665 1.429442 2.799761 24 C 5.539412 4.941107 3.761870 2.452637 2.423041 25 C 4.156106 3.761263 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300166 6.765642 27 C 4.871232 7.236134 6.556593 10.540035 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573432 8.982762 8.551636 12.922255 9.550058 30 C 5.866976 8.208795 7.960307 12.737009 9.094014 31 C 4.524782 6.846640 6.606909 11.493845 7.764301 32 H 6.732515 7.888363 6.999165 8.828275 7.084305 33 H 5.726784 7.628272 7.211461 11.266661 8.067329 34 H 2.451106 4.200381 3.185384 7.108881 3.792866 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937838 37 H 4.826415 2.740234 2.728119 4.582709 2.161614 38 H 6.864512 5.069586 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150249 41 H 4.889462 7.136068 6.280208 9.778168 6.913799 42 H 7.638218 10.049854 9.628575 13.940962 10.620976 43 H 6.510788 8.766358 8.659655 13.628461 9.868002 44 H 3.388296 5.143696 5.011400 9.887130 6.131575 45 H 2.546026 3.913077 3.528335 8.131802 4.476685 46 H 2.764294 4.797989 4.187317 8.566607 5.081691 47 H 2.690424 4.481703 4.391623 9.421612 5.574943 48 H 3.434131 5.704594 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037585 9.080592 9.038036 7.930075 6.717736 27 C 8.707716 9.617742 9.376167 8.155217 7.068202 28 C 10.090585 11.001331 10.736288 9.493958 8.430768 29 C 10.847241 11.857687 11.719390 10.532008 9.387529 30 C 10.325614 11.435607 11.459813 10.366941 9.134068 31 C 8.970761 10.104154 10.188848 9.147720 7.883564 32 H 7.856336 8.302383 8.032876 7.270440 6.765289 33 H 9.090389 10.050045 10.099619 9.188425 8.134033 34 H 5.120938 6.012337 5.856929 4.738847 3.549844 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271601 5.283635 4.287645 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262528 9.057895 8.684978 7.412183 6.426467 42 H 11.924941 12.924533 12.757693 11.549921 10.427126 43 H 11.052790 12.215029 12.322643 11.275980 10.010510 44 H 7.097329 8.255500 8.567670 7.788508 6.551807 45 H 5.418671 6.521378 6.821673 6.100879 4.908261 46 H 6.437714 7.422971 7.300829 6.143219 4.914335 47 H 6.771950 7.925526 8.078726 7.113218 5.803295 48 H 7.827887 8.929389 8.929055 7.816106 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649024 5.638957 6.474503 7.246081 7.254665 33 H 3.121894 3.604835 4.014654 4.035526 3.598853 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758629 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312034 9.598532 10.022268 9.203339 37 H 8.338201 9.149154 10.518437 11.160972 10.515005 38 H 10.059364 10.641790 12.027380 12.854184 12.386064 39 H 8.155179 8.195979 9.481324 10.612275 10.588818 40 H 5.897015 6.131504 7.471961 8.478066 8.316534 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320588 3.653296 4.737914 5.443990 5.226286 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188238 3.928231 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951919 4.910501 0.000000 35 H 2.824019 7.117039 4.795807 3.492953 0.000000 36 H 7.843565 8.688678 8.556258 5.241774 5.201964 37 H 9.137464 8.315045 9.275388 5.649685 6.813019 38 H 11.038929 9.057734 10.895992 7.036235 8.940047 39 H 9.446166 7.324290 9.455432 5.024267 8.080825 40 H 7.124832 6.403605 7.536374 2.762106 5.623171 41 H 3.368415 5.283105 4.149044 3.165933 4.518271 42 H 3.389596 8.032545 4.802514 6.928985 6.056087 43 H 2.135099 8.047854 4.125999 6.554353 4.566534 44 H 2.794039 5.150831 2.702167 3.633597 2.572182 45 H 4.099030 4.582082 3.798090 2.546473 3.019072 46 H 4.247933 7.379907 6.214292 2.662283 3.061599 47 H 4.429264 8.570764 6.827305 3.900318 2.516912 48 H 3.068388 7.874455 5.718104 3.756727 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309172 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758636 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815011 10.103610 7.350926 5.444953 42 H 11.085362 12.244281 13.926215 11.589063 9.497632 43 H 9.711222 11.158551 13.134041 11.550462 9.235058 44 H 6.035327 7.109059 9.065064 8.302775 6.104996 45 H 4.819064 5.519136 7.341687 6.673131 4.592463 46 H 5.809595 6.874468 8.449167 6.369735 4.033448 47 H 5.372400 6.959700 8.856052 7.531673 5.145059 48 H 6.701140 8.108013 9.919668 8.081801 5.695759 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514082 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492373 6.400433 6.061853 4.762900 4.395575 47 H 4.894386 6.878346 5.989842 4.918711 4.817703 48 H 3.550518 5.137170 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211338159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000022 0.000007 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3518 3440. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 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 -0.000000315 -0.000001013 -0.000000867 2 9 -0.000000062 -0.000000196 -0.000000179 3 9 0.000000916 0.000001380 0.000000585 4 8 0.000000264 0.000000449 0.000000021 5 7 -0.000000843 0.000000095 0.000000834 6 7 -0.000000720 0.000000370 0.000000408 7 7 -0.000000601 0.000000642 0.000001134 8 7 -0.000000145 -0.000000418 -0.000000118 9 7 -0.000000235 -0.000000160 0.000000094 10 6 -0.000000955 0.000000938 0.000001228 11 6 -0.000000673 0.000000422 0.000000872 12 6 -0.000000356 0.000000047 0.000000206 13 6 0.000000096 0.000000027 0.000000064 14 6 0.000000277 -0.000000313 -0.000000406 15 6 0.000000788 -0.000000151 -0.000000546 16 6 0.000000291 -0.000000577 -0.000000340 17 6 -0.000000021 -0.000001096 -0.000000729 18 6 0.000000224 -0.000000693 -0.000000666 19 6 -0.000000209 -0.000000109 0.000000001 20 6 -0.000000043 -0.000000568 -0.000000527 21 6 -0.000000441 -0.000000788 -0.000000695 22 6 -0.000000497 -0.000000717 -0.000000241 23 6 -0.000000111 -0.000000378 -0.000000253 24 6 -0.000000027 0.000000047 -0.000000198 25 6 -0.000000092 -0.000000057 -0.000000067 26 6 0.000000260 0.000000331 0.000000145 27 6 0.000000541 0.000000745 0.000000338 28 6 0.000000738 0.000001027 0.000000267 29 6 0.000000601 0.000000808 0.000000347 30 6 0.000000378 0.000000404 0.000000168 31 6 0.000000235 0.000000231 -0.000000084 32 1 -0.000001059 0.000000856 0.000001245 33 1 -0.000000705 0.000000479 0.000000664 34 1 0.000000108 0.000000144 0.000000104 35 1 0.000000177 -0.000000440 -0.000000479 36 1 -0.000000444 -0.000001339 -0.000000823 37 1 -0.000000655 -0.000001160 -0.000000509 38 1 -0.000000668 -0.000000964 -0.000000284 39 1 0.000000263 0.000000301 0.000000112 40 1 0.000000337 0.000000054 0.000000019 41 1 0.000000618 0.000000864 0.000000404 42 1 0.000000768 0.000001004 0.000000388 43 1 0.000000323 0.000000257 0.000000041 44 1 -0.000000574 -0.000000243 0.000000154 45 1 -0.000000536 -0.000000255 0.000000065 46 1 0.000000914 0.000000093 -0.000000484 47 1 0.000000932 -0.000000407 -0.000000869 48 1 0.000000937 0.000000024 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001380 RMS 0.000000567 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 0.000000066 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= 7.73D-12 DEPred=-1.45D-11 R=-5.33D-01 Trust test=-5.33D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.69530262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.417865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961782 7.972958 6.685675 2 9 0 -2.018488 10.802738 2.800189 3 9 0 2.366565 9.395198 -0.054850 4 8 0 1.083370 8.432577 4.455564 5 7 0 1.115344 11.190442 5.099051 6 7 0 2.097020 10.918144 5.982107 7 7 0 2.730084 12.575611 4.579125 8 7 0 -0.484686 7.382132 6.489051 9 7 0 3.758524 4.215888 11.982160 10 6 0 3.039227 11.773515 5.629298 11 6 0 1.511178 12.175266 4.271190 12 6 0 -0.112700 10.433350 5.106642 13 6 0 -0.057036 9.194297 4.172751 14 6 0 -1.349046 8.335063 4.371643 15 6 0 -1.352193 7.108877 3.451828 16 6 0 -1.469130 7.889817 5.802134 17 6 0 -2.181901 7.279893 8.045553 18 6 0 -0.861544 7.036549 7.767932 19 6 0 2.977811 4.698309 11.269392 20 6 0 0.125555 6.445503 8.681325 21 6 0 -0.111925 6.374132 10.061041 22 6 0 0.817360 5.800531 10.912223 23 6 0 2.015288 5.290127 10.393831 24 6 0 2.267891 5.364786 9.018337 25 6 0 1.329351 5.937704 8.175098 26 6 0 0.056482 9.651384 2.723854 27 6 0 1.173923 9.306738 1.963449 28 6 0 1.281473 9.742291 0.651782 29 6 0 0.308406 10.522346 0.047120 30 6 0 -0.810996 10.873873 0.793770 31 6 0 -0.916157 10.437342 2.103753 32 1 0 3.982979 11.823834 6.155277 33 1 0 0.886179 12.564602 3.479421 34 1 0 0.931531 8.013624 5.323168 35 1 0 -2.212464 8.963243 4.133956 36 1 0 -2.731954 7.071844 8.951960 37 1 0 -1.024067 6.787005 10.479749 38 1 0 0.627598 5.751921 11.979084 39 1 0 3.196252 4.971272 8.618324 40 1 0 1.519991 5.990446 7.109053 41 1 0 1.954602 8.701568 2.407149 42 1 0 0.428272 10.844584 -0.981053 43 1 0 -1.604694 11.481732 0.373489 44 1 0 -0.937371 11.088965 4.820663 45 1 0 -0.265808 10.108336 6.137467 46 1 0 -0.463427 6.500628 3.634174 47 1 0 -2.239537 6.496796 3.633187 48 1 0 -1.354707 7.415227 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898414 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641971 4.240219 4.787178 0.000000 5 N 5.430703 3.905892 5.599210 2.832123 0.000000 6 N 5.895813 5.203397 6.231924 3.088019 1.348193 7 N 7.617040 5.371836 5.632131 4.460007 2.190068 8 N 2.554162 5.259354 7.416516 2.774401 4.358374 9 N 9.345097 12.691299 13.177724 9.032527 10.149285 10 C 7.181384 5.875947 6.198258 4.045355 2.079053 11 C 6.595187 4.062785 5.212973 3.771569 1.346074 12 C 4.082173 3.014665 5.819409 2.420244 1.442685 13 C 4.030385 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001173 5.875669 2.435816 3.841293 15 C 3.714186 3.809619 5.599394 2.948157 5.045915 16 C 1.736538 4.218837 7.161214 2.936510 4.250642 17 C 1.714008 6.320680 9.527832 4.987854 5.903058 18 C 2.541484 6.340440 8.785205 4.086975 5.318444 19 C 8.186119 11.573870 12.274887 7.997619 9.148207 20 C 3.980877 7.626938 9.489130 4.766857 6.027174 21 C 4.697980 8.715934 10.844400 6.089933 7.023131 22 C 6.071660 9.943300 11.644671 6.977598 7.933026 23 C 6.761600 10.213895 11.231650 6.782808 7.978616 24 C 6.292324 9.306435 9.928579 5.624351 7.115296 25 C 4.977395 7.985377 8.986776 4.485514 6.090906 26 C 5.255764 2.374225 3.622611 2.353468 3.021830 27 C 6.417354 3.623484 2.346008 2.642536 3.658384 28 C 7.585750 4.077983 1.340607 4.027822 4.680058 29 C 7.827127 3.615584 2.348804 4.939847 5.159410 30 C 6.910552 2.342822 3.606040 4.791376 4.727203 31 C 5.590329 1.354131 4.064713 3.680789 3.696751 32 H 7.958660 6.951033 6.861250 4.774660 3.120918 33 H 6.794855 3.464479 4.972699 4.250337 2.136359 34 H 4.125040 4.779874 5.735081 0.975353 3.190014 35 H 2.837853 2.280417 6.220947 3.353738 4.118996 36 H 2.449668 7.230000 10.607333 6.051931 6.827113 37 H 4.422242 8.722995 11.369997 6.590902 7.274562 38 H 6.770290 10.805769 12.693032 7.999812 8.783522 39 H 7.118049 9.749370 9.771563 5.811494 7.442683 40 H 4.918932 7.365142 7.976875 3.632581 5.589616 41 H 6.558009 4.511634 2.590806 2.242188 3.761009 42 H 8.861005 4.504017 2.591437 5.983622 6.128568 43 H 7.348257 2.553651 4.506439 5.760762 5.460256 44 H 4.157645 2.309342 6.128252 3.357542 2.073990 45 H 3.482621 3.832951 6.766295 2.730796 2.038833 46 H 4.209654 4.649936 5.476887 2.607622 5.160692 47 H 3.466752 4.391342 6.574080 3.932590 5.952672 48 H 4.608262 3.474722 4.879405 3.345554 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407446 6.399592 0.000000 9 N 9.147757 11.213723 7.629165 0.000000 10 C 1.320563 1.357126 5.695734 9.899190 0.000000 11 C 2.202454 1.319406 5.645929 11.307577 2.083457 12 C 2.425764 3.598468 3.370365 10.045693 3.464658 13 C 3.299300 4.400734 2.971881 10.016482 4.284943 14 C 4.597964 5.887664 2.477623 10.048624 5.715031 15 C 5.727993 6.915270 3.170483 10.356417 6.766446 16 C 4.681942 6.409821 1.303353 8.889254 5.953004 17 C 5.983631 8.011763 2.305144 7.757167 7.300075 18 C 5.197024 7.331404 1.377311 6.860093 6.498355 19 C 8.210817 10.337936 6.484092 1.162016 9.048369 20 C 5.583634 7.822394 2.460840 5.391211 6.796475 21 C 6.493472 8.751386 3.730164 4.830020 7.663122 22 C 7.220356 9.469337 4.874549 3.508034 8.277834 23 C 7.151543 9.348798 5.086616 2.591456 8.110706 24 C 6.331482 8.480343 4.247781 3.510869 7.290566 25 C 5.495754 7.678209 2.867029 4.833140 6.592531 26 C 4.047802 4.375075 4.429343 11.356318 4.673523 27 C 4.427002 4.466421 5.190006 11.531326 4.796122 28 C 5.519068 5.054719 6.539371 12.847348 5.656079 29 C 6.211270 5.533488 7.210300 13.932692 6.339047 30 C 5.947887 5.455645 6.688420 13.798164 6.246271 31 C 4.934779 4.898442 5.362026 12.575454 5.464420 32 H 2.099310 2.149225 6.308736 9.585603 1.081598 33 H 3.231160 2.146964 6.147775 12.257567 3.143788 34 H 3.198250 4.959850 1.940034 8.170487 4.321212 35 H 5.080251 6.138090 3.321386 10.944605 6.141167 36 H 6.850770 8.902078 3.348495 7.711349 8.151830 37 H 6.858300 9.078489 4.070722 5.633920 8.056209 38 H 8.050639 10.283122 5.833971 3.487421 9.077188 39 H 6.597214 8.623132 4.888286 3.493157 7.431651 40 H 5.087748 7.157461 2.517920 5.648650 6.159678 41 H 4.208779 4.508553 4.934872 10.726430 4.582086 42 H 7.160707 6.261818 8.283992 14.935697 7.167757 43 H 6.743658 6.137934 7.447231 14.707747 7.019591 44 H 3.253561 3.964678 4.090117 10.980785 4.115316 45 H 2.502575 4.182253 2.757482 9.223699 3.735547 46 H 5.619887 6.927977 2.987946 9.629837 6.637201 47 H 6.623554 7.908471 3.466884 10.530177 7.726161 48 H 6.082411 6.931891 4.177897 11.320048 6.979334 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369742 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876950 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965328 2.520033 1.502987 2.479412 17 C 7.200647 4.781535 4.814415 3.912116 4.671186 18 C 6.653076 4.379668 4.269477 3.668593 4.344505 19 C 10.345565 8.967800 8.932330 8.917770 9.256029 20 C 7.362026 5.360788 5.283602 4.931354 5.474618 21 C 8.355237 6.404945 6.529035 6.143693 6.764600 22 C 9.231573 7.485506 7.596229 7.341414 7.878847 23 C 9.227459 7.676943 7.631443 7.540367 7.927118 24 C 8.336105 6.830733 6.599253 6.595191 6.865339 25 C 7.360757 5.630788 5.342870 5.233299 5.556222 26 C 3.298541 2.513519 1.523521 2.534446 2.996439 27 C 3.697006 3.578312 2.531584 3.620624 3.664304 28 C 4.367178 4.718798 3.806458 4.768362 4.659541 29 C 4.692715 5.077797 4.349494 5.121801 5.099156 30 C 4.379333 4.391189 3.847979 4.419980 4.640405 31 C 3.689189 3.108521 2.562031 3.122546 3.617473 32 H 3.127792 4.450581 5.212158 6.616899 7.616004 33 H 1.081251 2.861440 3.567816 4.866342 5.897118 34 H 4.331502 2.644310 1.922164 2.491938 3.088021 35 H 4.919494 2.741594 2.168123 1.093890 2.155004 36 H 8.121495 5.739920 5.873741 4.948481 5.670676 37 H 8.602733 6.557187 6.819709 6.309600 7.042936 38 H 10.072323 8.348310 8.559060 8.273627 8.858611 39 H 8.581058 7.288029 6.941249 7.071713 7.207661 40 H 6.804817 5.139526 4.623153 4.606736 4.782847 41 H 3.967096 3.815766 2.721547 3.861043 3.816138 42 H 5.525347 6.125504 5.433292 6.173159 6.064321 43 H 5.038027 5.072267 4.697020 5.094322 5.353671 44 H 2.734476 1.091648 2.187361 2.820474 4.229290 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042050 4.213962 2.776882 2.166411 1.092301 47 H 6.835197 4.710728 3.511545 2.171985 1.093121 48 H 5.861898 4.238157 2.825152 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609110 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027770 2.501814 3.716849 1.401822 22 C 5.975463 4.404755 3.772668 2.451533 2.423116 23 C 6.323230 5.204803 4.268665 1.429442 2.799762 24 C 5.539410 4.941112 3.761870 2.452637 2.423041 25 C 4.156104 3.761269 2.484606 3.718625 1.401161 26 C 3.860883 6.241379 5.755246 10.300162 6.765642 27 C 4.871231 7.236134 6.556592 10.540029 7.376693 28 C 6.125651 8.527966 7.909055 11.876571 8.756627 29 C 6.573434 8.982765 8.551638 12.922249 9.550057 30 C 5.866979 8.208802 7.960310 12.737005 9.094015 31 C 4.524786 6.846647 6.606913 11.493843 7.764303 32 H 6.732510 7.888364 6.999154 8.828230 7.084285 33 H 5.726787 7.628291 7.211465 11.266638 8.067324 34 H 2.451103 4.200380 3.185382 7.108878 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213957 6.603452 2.937840 37 H 4.826422 2.740224 2.728120 4.582708 2.161615 38 H 6.864515 5.069580 4.647754 2.671565 3.407098 39 H 6.181797 5.880673 4.631872 2.674021 3.406832 40 H 3.774982 4.030348 2.683312 4.593830 2.150248 41 H 4.889458 7.136064 6.280204 9.778159 6.913793 42 H 7.638220 10.049857 9.628576 13.940955 10.620974 43 H 6.510793 8.766367 8.659660 13.628459 9.868004 44 H 3.388304 5.143715 5.011409 9.887125 6.131579 45 H 2.546028 3.913093 3.528341 8.131796 4.476687 46 H 2.764296 4.797986 4.187321 8.566622 5.081699 47 H 2.690421 4.481689 4.391618 9.421619 5.574943 48 H 3.434131 5.704587 5.400961 10.235594 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787388 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037602 9.080605 9.038033 7.930055 6.717714 27 C 8.707730 9.617753 9.376161 8.155194 7.068178 28 C 10.090599 11.001341 10.736283 9.493935 8.430745 29 C 10.847256 11.857700 11.719386 10.531987 9.387508 30 C 10.325632 11.435621 11.459811 10.366922 9.134049 31 C 8.970780 10.104170 10.188847 9.147702 7.883545 32 H 7.856366 8.302401 8.032838 7.270347 6.765202 33 H 9.090425 10.050071 10.099601 9.188365 8.133976 34 H 5.120954 6.012350 5.856927 4.738826 3.549819 35 H 6.800448 8.070160 8.399507 7.541860 6.166780 36 H 2.929405 4.249294 5.271605 5.283645 4.287655 37 H 1.085257 2.133311 3.389057 3.872391 3.401661 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394789 3.872191 3.394928 2.143867 1.084241 41 H 8.262539 9.057904 8.684970 7.412157 6.426440 42 H 11.924956 12.924545 12.757688 11.549899 10.427105 43 H 11.052809 12.215044 12.322642 11.275963 10.010494 44 H 7.097363 8.255526 8.567667 7.788478 6.551775 45 H 5.418707 6.521405 6.821670 6.100844 4.908222 46 H 6.437714 7.422974 7.300843 6.143243 4.914359 47 H 6.771933 7.925514 8.078731 7.113240 5.803318 48 H 7.827886 8.929391 8.929066 7.816123 6.534963 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386270 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649034 5.638970 6.474519 7.246098 7.254679 33 H 3.121878 3.604808 4.014628 4.035508 3.598846 34 H 3.194433 3.608131 4.993255 5.875258 5.633193 35 H 2.758630 4.036917 4.994001 5.048546 4.095297 36 H 7.295115 8.312034 9.598533 10.022272 9.203346 37 H 8.338235 9.149184 10.518467 11.161004 10.515040 38 H 10.059387 10.641811 12.027401 12.854206 12.386089 39 H 8.155144 8.195940 9.481285 10.612239 10.588785 40 H 5.896974 6.131460 7.471919 8.478028 8.316499 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320580 3.653285 4.737903 5.443979 5.226277 47 H 4.006246 4.726045 5.640880 5.962964 5.409419 48 H 2.663621 3.188242 3.928234 4.239074 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506822 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433170 4.951913 4.910484 0.000000 35 H 2.824022 7.117038 4.795809 3.492951 0.000000 36 H 7.843573 8.688681 8.556282 5.241775 5.201964 37 H 9.137500 8.315120 9.275465 5.649715 6.813031 38 H 11.038954 9.057784 10.896043 7.036255 8.940054 39 H 9.446135 7.324148 9.455337 5.024233 8.080816 40 H 7.124797 6.403469 7.536277 2.762050 5.623162 41 H 3.368415 5.283116 4.149015 3.165930 4.518271 42 H 3.389596 8.032563 4.802496 6.928983 6.056091 43 H 2.135099 8.047868 4.125999 6.554352 4.566540 44 H 2.794041 5.150831 2.702178 3.633597 2.572183 45 H 4.099030 4.582078 3.798094 2.546472 3.019067 46 H 4.247926 7.379906 6.214271 2.662286 3.061599 47 H 4.429267 8.570763 6.827299 3.900317 2.516916 48 H 3.068385 7.874464 5.718092 3.756733 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309145 0.000000 38 H 4.710867 2.459146 0.000000 39 H 6.298201 4.957103 4.301407 0.000000 40 H 4.758652 4.297479 4.956860 2.475169 0.000000 41 H 8.213061 8.815038 10.103628 7.350884 5.444904 42 H 11.085366 12.244313 13.926237 11.589026 9.497595 43 H 9.711231 11.158588 13.134066 11.550431 9.235026 44 H 6.035347 7.109123 9.065106 8.302724 6.104937 45 H 4.819080 5.519204 7.341731 6.673075 4.592393 46 H 5.809591 6.874461 8.449166 6.369766 4.033487 47 H 5.372383 6.959669 8.856032 7.531707 5.145103 48 H 6.701131 8.108007 9.919667 8.081824 5.695784 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965284 4.514083 0.000000 45 H 4.563386 7.190072 6.074725 1.773866 0.000000 46 H 3.492363 6.400422 6.061845 4.762901 4.395576 47 H 4.894383 6.878348 5.989845 4.918715 4.817701 48 H 3.550524 5.137169 4.551636 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214321665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000025 -0.000010 0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000035 -0.000001050 -0.000000758 2 9 0.000000005 -0.000000240 -0.000000115 3 9 0.000000988 0.000001375 0.000000539 4 8 0.000000169 0.000000189 0.000000353 5 7 -0.000000354 0.000000384 0.000000243 6 7 -0.000000775 0.000000491 0.000001134 7 7 -0.000001226 0.000000958 0.000001123 8 7 0.000000184 -0.000000329 -0.000000420 9 7 -0.000000261 -0.000000020 0.000000053 10 6 -0.000000789 0.000000298 0.000000910 11 6 -0.000000746 0.000000595 0.000000796 12 6 -0.000000532 -0.000000192 0.000000200 13 6 0.000000113 0.000000166 -0.000000024 14 6 0.000000271 -0.000000207 -0.000000377 15 6 0.000000841 -0.000000124 -0.000000615 16 6 0.000000062 -0.000000525 -0.000000629 17 6 -0.000000332 -0.000001081 -0.000000648 18 6 -0.000000302 -0.000000631 -0.000000462 19 6 -0.000000149 -0.000000381 0.000000061 20 6 -0.000000261 -0.000000535 -0.000000179 21 6 -0.000000383 -0.000000833 -0.000000291 22 6 -0.000000497 -0.000000658 -0.000000328 23 6 -0.000000347 -0.000000191 -0.000000099 24 6 0.000000172 -0.000000089 -0.000000112 25 6 0.000000213 -0.000000232 -0.000000248 26 6 0.000000293 0.000000390 0.000000071 27 6 0.000000547 0.000000771 0.000000238 28 6 0.000000659 0.000000941 0.000000542 29 6 0.000000652 0.000000847 0.000000241 30 6 0.000000385 0.000000423 0.000000051 31 6 0.000000187 0.000000120 0.000000159 32 1 -0.000000986 0.000000863 0.000001313 33 1 -0.000000573 0.000000412 0.000000804 34 1 0.000000252 0.000000234 -0.000000053 35 1 0.000000143 -0.000000501 -0.000000479 36 1 -0.000000289 -0.000001359 -0.000000921 37 1 -0.000000568 -0.000001098 -0.000000584 38 1 -0.000000634 -0.000000897 -0.000000401 39 1 0.000000291 0.000000228 0.000000048 40 1 0.000000304 0.000000065 -0.000000258 41 1 0.000000588 0.000000929 0.000000330 42 1 0.000000754 0.000001017 0.000000363 43 1 0.000000283 0.000000279 0.000000042 44 1 -0.000000497 -0.000000232 0.000000065 45 1 -0.000000606 -0.000000254 0.000000166 46 1 0.000000926 0.000000044 -0.000000476 47 1 0.000000908 -0.000000386 -0.000000846 48 1 0.000000954 0.000000027 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000064 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= -1.36D-12 DEPred=-2.42D-11 R= 5.64D-02 Trust test= 5.64D-02 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.84243356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177661D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91967 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14352 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00001 0.00001 3.11787 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 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D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.551013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972964 6.685673 2 9 0 -2.018489 10.802727 2.800190 3 9 0 2.366575 9.395218 -0.054847 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115333 11.190450 5.099052 6 7 0 2.097018 10.918152 5.982099 7 7 0 2.730051 12.575645 4.579133 8 7 0 -0.484681 7.382122 6.489047 9 7 0 3.758511 4.215867 11.982161 10 6 0 3.039212 11.773537 5.629292 11 6 0 1.511147 12.175290 4.271202 12 6 0 -0.112705 10.433346 5.106643 13 6 0 -0.057031 9.194295 4.172751 14 6 0 -1.349037 8.335054 4.371638 15 6 0 -1.352172 7.108866 3.451824 16 6 0 -1.469124 7.889810 5.802129 17 6 0 -2.181894 7.279901 8.045553 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977800 4.698289 11.269393 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111898 6.374187 10.061047 22 6 0 0.817383 5.800581 10.912231 23 6 0 2.015281 5.290113 10.393831 24 6 0 2.267859 5.364714 9.018328 25 6 0 1.329323 5.937638 8.175090 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173931 9.306747 1.963451 28 6 0 1.281480 9.742303 0.651785 29 6 0 0.308409 10.522353 0.047122 30 6 0 -0.810995 10.873872 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982968 11.823861 6.155264 33 1 0 0.886138 12.564629 3.479444 34 1 0 0.931540 8.013624 5.323169 35 1 0 -2.212458 8.963228 4.133946 36 1 0 -2.731947 7.071856 8.951962 37 1 0 -1.024014 6.787113 10.479759 38 1 0 0.627643 5.752017 11.979097 39 1 0 3.196196 4.971151 8.618310 40 1 0 1.519942 5.990337 7.109038 41 1 0 1.954614 8.701581 2.407150 42 1 0 0.428274 10.844593 -0.981050 43 1 0 -1.604697 11.481727 0.373491 44 1 0 -0.937380 11.088955 4.820664 45 1 0 -0.265811 10.108330 6.137468 46 1 0 -0.463408 6.500619 3.634180 47 1 0 -2.239518 6.496785 3.633176 48 1 0 -1.354678 7.415215 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430688 3.905885 5.599209 2.832128 0.000000 6 N 5.895805 5.203390 6.231910 3.088016 1.348193 7 N 7.617023 5.371826 5.632141 4.460023 2.190068 8 N 2.554162 5.259351 7.416520 2.774403 4.358382 9 N 9.345095 12.691299 13.177736 9.032532 10.149305 10 C 7.181374 5.875937 6.198248 4.045358 2.079052 11 C 6.595167 4.062775 5.212990 3.771586 1.346074 12 C 4.082157 3.014662 5.819409 2.420245 1.442685 13 C 4.030379 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714196 3.809621 5.599395 2.948154 5.045915 16 C 1.736539 4.218830 7.161216 2.936510 4.250642 17 C 1.714008 6.320668 9.527834 4.987853 5.903047 18 C 2.541483 6.340432 8.785208 4.086974 5.318443 19 C 8.186117 11.573870 12.274899 7.997624 9.148226 20 C 3.980877 7.626933 9.489136 4.766859 6.027179 21 C 4.697982 8.715911 10.844389 6.089916 7.023096 22 C 6.071661 9.943281 11.644664 6.977584 7.933001 23 C 6.761598 10.213893 11.231659 6.782811 7.978632 24 C 6.292321 9.306450 9.928606 5.624375 7.115352 25 C 4.977391 7.985392 8.986802 4.485541 6.090963 26 C 5.255758 2.374225 3.622611 2.353469 3.021827 27 C 6.417352 3.623484 2.346008 2.642538 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939849 5.159406 30 C 6.910543 2.342822 3.606040 4.791377 4.727198 31 C 5.590319 1.354131 4.064713 3.680789 3.696746 32 H 7.958654 6.951023 6.861233 4.774661 3.120917 33 H 6.794830 3.464469 4.972733 4.250360 2.136359 34 H 4.125041 4.779874 5.735083 0.975352 3.190020 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051929 6.827100 37 H 4.422244 8.722953 11.369970 6.590869 7.274489 38 H 6.770292 10.805740 12.693014 7.999789 8.783474 39 H 7.118045 9.749398 9.771607 5.811534 7.442772 40 H 4.918925 7.365173 7.976920 3.632636 5.589716 41 H 6.558011 4.511634 2.590805 2.242192 3.761010 42 H 8.860999 4.504018 2.591438 5.983624 6.128564 43 H 7.348245 2.553650 4.506439 5.760762 5.460250 44 H 4.157622 2.309337 6.128251 3.357542 2.073989 45 H 3.482604 3.832949 6.766295 2.730796 2.038835 46 H 4.209660 4.649941 5.476899 2.607622 5.160696 47 H 3.466770 4.391339 6.574079 3.932589 5.952672 48 H 4.608273 3.474729 4.879400 3.345546 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407457 6.399606 0.000000 9 N 9.147783 11.213762 7.629165 0.000000 10 C 1.320563 1.357126 5.695747 9.899228 0.000000 11 C 2.202454 1.319406 5.645939 11.307606 2.083457 12 C 2.425765 3.598468 3.370367 10.045701 3.464658 13 C 3.299296 4.400739 2.971882 10.016486 4.284942 14 C 4.597965 5.887667 2.477622 10.048623 5.715032 15 C 5.727989 6.915276 3.170478 10.356408 6.766445 16 C 4.681945 6.409824 1.303353 8.889253 5.953008 17 C 5.983628 8.011752 2.305145 7.757165 7.300071 18 C 5.197029 7.331408 1.377311 6.860092 6.498362 19 C 8.210843 10.337973 6.484091 1.162016 9.048406 20 C 5.583646 7.822407 2.460840 5.391210 6.796491 21 C 6.493439 8.751350 3.730159 4.830020 7.663089 22 C 7.220332 9.469314 4.874546 3.508035 8.277812 23 C 7.151566 9.348828 5.086615 2.591457 8.110737 24 C 6.331552 8.480425 4.247785 3.510869 7.290649 25 C 5.495825 7.678286 2.867034 4.833140 6.592612 26 C 4.047792 4.375077 4.429344 11.356323 4.673515 27 C 4.426990 4.466430 5.190009 11.531334 4.796114 28 C 5.519055 5.054725 6.539373 12.847357 5.656068 29 C 6.211258 5.533487 7.210301 13.932700 6.339035 30 C 5.947877 5.455639 6.688419 13.798169 6.246259 31 C 4.934770 4.898437 5.362025 12.575458 5.464410 32 H 2.099310 2.149225 6.308751 9.585650 1.081598 33 H 3.231161 2.146963 6.147783 12.257592 3.143788 34 H 3.198251 4.959865 1.940039 8.170490 4.321219 35 H 5.080254 6.138090 3.321387 10.944606 6.141168 36 H 6.850765 8.902064 3.348495 7.711344 8.151823 37 H 6.858227 9.078408 4.070712 5.633921 8.056132 38 H 8.050590 10.283068 5.833966 3.487421 9.077136 39 H 6.597320 8.623258 4.888293 3.493157 7.431779 40 H 5.087865 7.157588 2.517929 5.648651 6.159808 41 H 4.208768 4.508568 4.934878 10.726440 4.582081 42 H 7.160695 6.261817 8.283993 14.935706 7.167744 43 H 6.743648 6.137925 7.447229 14.707751 7.019579 44 H 3.253563 3.964673 4.090116 10.980791 4.115315 45 H 2.502581 4.182253 2.757485 9.223705 3.735550 46 H 5.619885 6.927991 2.987937 9.629823 6.637205 47 H 6.623554 7.908476 3.466882 10.530170 7.726162 48 H 6.082401 6.931893 4.177891 11.320036 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200633 4.781522 4.814410 3.912116 4.671192 18 C 6.653076 4.379662 4.269475 3.668593 4.344504 19 C 10.345592 8.967808 8.932334 8.917769 9.256021 20 C 7.362034 5.360787 5.283602 4.931353 5.474615 21 C 8.355200 6.404911 6.529016 6.143687 6.764604 22 C 9.231548 7.485480 7.596215 7.341409 7.878848 23 C 9.227480 7.676948 7.631445 7.540366 7.927110 24 C 8.336172 6.830768 6.599274 6.595194 6.865323 25 C 7.360822 5.630826 5.342893 5.233303 5.556206 26 C 3.298548 2.513518 1.523521 2.534445 2.996441 27 C 3.697021 3.578312 2.531584 3.620624 3.664306 28 C 4.367191 4.718798 3.806458 4.768362 4.659542 29 C 4.692721 5.077796 4.349494 5.121800 5.099158 30 C 4.379333 4.391188 3.847978 4.419978 4.640407 31 C 3.689188 3.108519 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212156 6.616901 7.616001 33 H 1.081251 2.861439 3.567829 4.866346 5.897130 34 H 4.331517 2.644312 1.922165 2.491939 3.088019 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121478 5.739906 5.873736 4.948482 5.670684 37 H 8.602655 6.557123 6.819672 6.309588 7.042945 38 H 10.072272 8.348268 8.559036 8.273620 8.858617 39 H 8.581163 7.288087 6.941285 7.071720 7.207639 40 H 6.804927 5.139596 4.623199 4.606745 4.782820 41 H 3.967116 3.815767 2.721549 3.861045 3.816140 42 H 5.525353 6.125503 5.433292 6.173158 6.064323 43 H 5.038022 5.072265 4.697019 5.094319 5.353673 44 H 2.734468 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170090 46 H 6.042066 4.213963 2.776885 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556594 10.540037 7.376697 28 C 6.125651 8.527965 7.909056 11.876580 8.756630 29 C 6.573432 8.982761 8.551636 12.922257 9.550059 30 C 5.866975 8.208795 7.960307 12.737010 9.094014 31 C 4.524782 6.846640 6.606908 11.493846 7.764301 32 H 6.732515 7.888364 6.999165 8.828275 7.084305 33 H 5.726785 7.628272 7.211461 11.266661 8.067329 34 H 2.451106 4.200381 3.185384 7.108882 3.792866 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826415 2.740234 2.728119 4.582709 2.161614 38 H 6.864511 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280209 9.778170 6.913800 42 H 7.638218 10.049854 9.628575 13.940964 10.620976 43 H 6.510788 8.766358 8.659655 13.628462 9.868002 44 H 3.388297 5.143697 5.011400 9.887130 6.131575 45 H 2.546026 3.913078 3.528334 8.131802 4.476685 46 H 2.764294 4.797989 4.187317 8.566608 5.081691 47 H 2.690425 4.481703 4.391623 9.421613 5.574944 48 H 3.434131 5.704594 5.400960 10.235583 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037585 9.080592 9.038036 7.930076 6.717737 27 C 8.707717 9.617743 9.376168 8.155219 7.068203 28 C 10.090586 11.001331 10.736290 9.493960 8.430769 29 C 10.847241 11.857688 11.719391 10.532009 9.387531 30 C 10.325613 11.435606 11.459814 10.366942 9.134069 31 C 8.970760 10.104154 10.188848 9.147721 7.883564 32 H 7.856335 8.302382 8.032876 7.270441 6.765290 33 H 9.090388 10.050044 10.099619 9.188426 8.134035 34 H 5.120938 6.012337 5.856930 4.738847 3.549845 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262529 9.057897 8.684980 7.412185 6.426469 42 H 11.924941 12.924534 12.757694 11.549922 10.427127 43 H 11.052789 12.215028 12.322643 11.275981 10.010511 44 H 7.097328 8.255499 8.567670 7.788509 6.551807 45 H 5.418670 6.521378 6.821673 6.100879 4.908261 46 H 6.437715 7.422971 7.300830 6.143220 4.914335 47 H 6.771951 7.925527 8.078727 7.113219 5.803296 48 H 7.827887 8.929389 8.929056 7.816107 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649024 5.638958 6.474504 7.246082 7.254665 33 H 3.121896 3.604838 4.014658 4.035529 3.598855 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758628 4.036916 4.993997 5.048541 4.095293 36 H 7.295111 8.312034 9.598532 10.022268 9.203339 37 H 8.338200 9.149154 10.518437 11.160971 10.515004 38 H 10.059364 10.641790 12.027380 12.854184 12.386063 39 H 8.155181 8.195981 9.481327 10.612277 10.588820 40 H 5.897016 6.131506 7.471963 8.478068 8.316536 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425713 46 H 3.320588 3.653296 4.737914 5.443990 5.226287 47 H 4.006246 4.726045 5.640878 5.962962 5.409416 48 H 2.663619 3.188237 3.928230 4.239073 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951918 4.910502 0.000000 35 H 2.824018 7.117039 4.795807 3.492953 0.000000 36 H 7.843565 8.688679 8.556258 5.241775 5.201964 37 H 9.137463 8.315044 9.275386 5.649685 6.813018 38 H 11.038928 9.057733 10.895991 7.036235 8.940047 39 H 9.446168 7.324291 9.455434 5.024268 8.080826 40 H 7.124834 6.403607 7.536377 2.762107 5.623172 41 H 3.368415 5.283106 4.149047 3.165933 4.518271 42 H 3.389596 8.032546 4.802517 6.928985 6.056086 43 H 2.135099 8.047854 4.126000 6.554353 4.566534 44 H 2.794039 5.150831 2.702167 3.633597 2.572182 45 H 4.099029 4.582083 3.798090 2.546473 3.019072 46 H 4.247934 7.379907 6.214294 2.662283 3.061599 47 H 4.429264 8.570764 6.827305 3.900319 2.516912 48 H 3.068388 7.874454 5.718105 3.756727 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309172 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298187 4.957104 4.301408 0.000000 40 H 4.758635 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.815011 10.103611 7.350929 5.444955 42 H 11.085362 12.244281 13.926215 11.589065 9.497634 43 H 9.711221 11.158550 13.134040 11.550464 9.235059 44 H 6.035328 7.109058 9.065063 8.302777 6.104997 45 H 4.819064 5.519134 7.341686 6.673132 4.592464 46 H 5.809594 6.874468 8.449168 6.369736 4.033448 47 H 5.372399 6.959700 8.856053 7.531674 5.145060 48 H 6.701140 8.108013 9.919668 8.081802 5.695759 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190072 6.074723 1.773867 0.000000 46 H 3.492373 6.400433 6.061853 4.762901 4.395575 47 H 4.894385 6.878345 5.989841 4.918711 4.817703 48 H 3.550517 5.137169 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210774289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000027 0.000010 -0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1651 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1155. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000049 -0.000001131 -0.000000737 2 9 -0.000000103 -0.000000177 -0.000000176 3 9 0.000000895 0.000001395 0.000000601 4 8 0.000000284 0.000000514 -0.000000080 5 7 -0.000000923 0.000000090 0.000000929 6 7 -0.000000714 0.000000272 0.000000309 7 7 -0.000000525 0.000000591 0.000001190 8 7 0.000000132 -0.000000393 -0.000000478 9 7 -0.000000312 -0.000000132 0.000000035 10 6 -0.000000981 0.000001096 0.000001215 11 6 -0.000000658 0.000000381 0.000000835 12 6 -0.000000304 0.000000099 0.000000207 13 6 0.000000094 0.000000007 0.000000057 14 6 0.000000316 -0.000000339 -0.000000391 15 6 0.000000742 -0.000000139 -0.000000544 16 6 -0.000000016 -0.000000468 -0.000000420 17 6 -0.000000292 -0.000000998 -0.000000806 18 6 -0.000000110 -0.000000694 -0.000000354 19 6 -0.000000198 -0.000000075 -0.000000022 20 6 -0.000000025 -0.000000572 -0.000000436 21 6 -0.000000435 -0.000000827 -0.000000445 22 6 -0.000000419 -0.000000747 -0.000000329 23 6 -0.000000139 -0.000000395 -0.000000153 24 6 0.000000046 -0.000000019 0.000000003 25 6 0.000000058 -0.000000102 -0.000000179 26 6 0.000000293 0.000000311 0.000000150 27 6 0.000000514 0.000000753 0.000000358 28 6 0.000000756 0.000001024 0.000000233 29 6 0.000000608 0.000000798 0.000000363 30 6 0.000000372 0.000000402 0.000000165 31 6 0.000000279 0.000000221 -0.000000107 32 1 -0.000001061 0.000000847 0.000001250 33 1 -0.000000725 0.000000488 0.000000645 34 1 0.000000088 0.000000123 0.000000166 35 1 0.000000198 -0.000000452 -0.000000461 36 1 -0.000000382 -0.000001324 -0.000000883 37 1 -0.000000638 -0.000001145 -0.000000546 38 1 -0.000000667 -0.000000938 -0.000000344 39 1 0.000000254 0.000000291 0.000000072 40 1 0.000000331 0.000000057 -0.000000100 41 1 0.000000626 0.000000863 0.000000418 42 1 0.000000770 0.000001007 0.000000388 43 1 0.000000320 0.000000261 0.000000036 44 1 -0.000000580 -0.000000247 0.000000162 45 1 -0.000000536 -0.000000267 0.000000091 46 1 0.000000937 0.000000084 -0.000000480 47 1 0.000000943 -0.000000411 -0.000000873 48 1 0.000000939 0.000000017 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000056 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= 2.41D-11 DEPred=-2.55D-11 R=-9.45D-01 Trust test=-9.45D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.39330883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 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D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.345091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961780 7.972959 6.685674 2 9 0 -2.018489 10.802735 2.800188 3 9 0 2.366569 9.395205 -0.054848 4 8 0 1.083371 8.432577 4.455565 5 7 0 1.115340 11.190444 5.099052 6 7 0 2.097019 10.918145 5.982105 7 7 0 2.730075 12.575619 4.579128 8 7 0 -0.484685 7.382129 6.489050 9 7 0 3.758522 4.215884 11.982159 10 6 0 3.039222 11.773520 5.629297 11 6 0 1.511170 12.175271 4.271194 12 6 0 -0.112702 10.433349 5.106643 13 6 0 -0.057036 9.194296 4.172751 14 6 0 -1.349044 8.335061 4.371641 15 6 0 -1.352188 7.108874 3.451827 16 6 0 -1.469129 7.889815 5.802133 17 6 0 -2.181900 7.279895 8.045553 18 6 0 -0.861544 7.036549 7.767931 19 6 0 2.977809 4.698305 11.269391 20 6 0 0.125555 6.445502 8.681325 21 6 0 -0.111916 6.374149 10.061043 22 6 0 0.817368 5.800547 10.912225 23 6 0 2.015287 5.290124 10.393831 24 6 0 2.267882 5.364766 9.018333 25 6 0 1.329342 5.937685 8.175095 26 6 0 0.056483 9.651384 2.723854 27 6 0 1.173925 9.306741 1.963451 28 6 0 1.281477 9.742295 0.651784 29 6 0 0.308408 10.522349 0.047121 30 6 0 -0.810995 10.873873 0.793770 31 6 0 -0.916157 10.437340 2.103753 32 1 0 3.982975 11.823840 6.155275 33 1 0 0.886168 12.564609 3.479428 34 1 0 0.931532 8.013624 5.323169 35 1 0 -2.212463 8.963239 4.133953 36 1 0 -2.731953 7.071847 8.951961 37 1 0 -1.024050 6.787037 10.479752 38 1 0 0.627613 5.751950 11.979087 39 1 0 3.196235 4.971237 8.618318 40 1 0 1.519976 5.990414 7.109048 41 1 0 1.954606 8.701573 2.407150 42 1 0 0.428274 10.844587 -0.981051 43 1 0 -1.604694 11.481731 0.373489 44 1 0 -0.937373 11.088962 4.820663 45 1 0 -0.265810 10.108334 6.137467 46 1 0 -0.463422 6.500625 3.634175 47 1 0 -2.239532 6.496792 3.633184 48 1 0 -1.354701 7.415223 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898411 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641970 4.240219 4.787178 0.000000 5 N 5.430699 3.905891 5.599209 2.832124 0.000000 6 N 5.895810 5.203396 6.231918 3.088018 1.348193 7 N 7.617035 5.371835 5.632132 4.460011 2.190068 8 N 2.554161 5.259354 7.416517 2.774401 4.358376 9 N 9.345096 12.691298 13.177725 9.032527 10.149288 10 C 7.181380 5.875945 6.198254 4.045355 2.079053 11 C 6.595182 4.062783 5.212976 3.771573 1.346074 12 C 4.082169 3.014665 5.819408 2.420244 1.442685 13 C 4.030383 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001173 5.875670 2.435815 3.841293 15 C 3.714189 3.809619 5.599396 2.948157 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250642 17 C 1.714008 6.320677 9.527833 4.987854 5.903054 18 C 2.541483 6.340438 8.785206 4.086974 5.318443 19 C 8.186119 11.573870 12.274888 7.997619 9.148210 20 C 3.980877 7.626937 9.489131 4.766857 6.027174 21 C 4.697981 8.715928 10.844395 6.089928 7.023119 22 C 6.071661 9.943295 11.644667 6.977593 7.933017 23 C 6.761599 10.213894 11.231650 6.782807 7.978619 24 C 6.292323 9.306439 9.928585 5.624357 7.115310 25 C 4.977394 7.985381 8.986782 4.485521 6.090921 26 C 5.255763 2.374225 3.622611 2.353468 3.021829 27 C 6.417354 3.623484 2.346008 2.642536 3.658382 28 C 7.585750 4.077983 1.340607 4.027823 4.680056 29 C 7.827126 3.615584 2.348804 4.939847 5.159408 30 C 6.910550 2.342822 3.606040 4.791376 4.727201 31 C 5.590327 1.354131 4.064713 3.680789 3.696750 32 H 7.958658 6.951031 6.861243 4.774660 3.120917 33 H 6.794849 3.464477 4.972707 4.250343 2.136359 34 H 4.125040 4.779874 5.735081 0.975353 3.190015 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229997 10.607333 6.051930 6.827108 37 H 4.422243 8.722983 11.369988 6.590892 7.274539 38 H 6.770291 10.805761 12.693025 7.999804 8.783506 39 H 7.118048 9.749377 9.771574 5.811505 7.442707 40 H 4.918929 7.365150 7.976887 3.632596 5.589644 41 H 6.558010 4.511634 2.590806 2.242189 3.761008 42 H 8.861004 4.504017 2.591437 5.983623 6.128567 43 H 7.348255 2.553650 4.506439 5.760762 5.460254 44 H 4.157639 2.309342 6.128251 3.357542 2.073989 45 H 3.482616 3.832951 6.766294 2.730796 2.038834 46 H 4.209656 4.649937 5.476891 2.607621 5.160693 47 H 3.466757 4.391341 6.574081 3.932589 5.952672 48 H 4.608265 3.474723 4.879406 3.345552 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407448 6.399596 0.000000 9 N 9.147761 11.213730 7.629165 0.000000 10 C 1.320563 1.357126 5.695736 9.899197 0.000000 11 C 2.202454 1.319406 5.645931 11.307582 2.083457 12 C 2.425764 3.598468 3.370366 10.045694 3.464658 13 C 3.299298 4.400736 2.971881 10.016482 4.284943 14 C 4.597964 5.887665 2.477623 10.048623 5.715032 15 C 5.727991 6.915272 3.170481 10.356414 6.766445 16 C 4.681942 6.409822 1.303353 8.889253 5.953005 17 C 5.983630 8.011759 2.305145 7.757167 7.300073 18 C 5.197024 7.331404 1.377311 6.860093 6.498356 19 C 8.210822 10.337943 6.484092 1.162016 9.048375 20 C 5.583636 7.822396 2.460840 5.391211 6.796477 21 C 6.493460 8.751373 3.730163 4.830020 7.663109 22 C 7.220346 9.469327 4.874548 3.508034 8.277824 23 C 7.151546 9.348803 5.086616 2.591456 8.110711 24 C 6.331500 8.480364 4.247782 3.510869 7.290587 25 C 5.495772 7.678229 2.867031 4.833140 6.592553 26 C 4.047798 4.375076 4.429343 11.356318 4.673521 27 C 4.426997 4.466423 5.190007 11.531326 4.796119 28 C 5.519063 5.054720 6.539372 12.847348 5.656075 29 C 6.211266 5.533487 7.210300 13.932692 6.339043 30 C 5.947884 5.455644 6.688420 13.798164 6.246267 31 C 4.934776 4.898441 5.362025 12.575454 5.464418 32 H 2.099310 2.149225 6.308739 9.585612 1.081598 33 H 3.231160 2.146964 6.147777 12.257571 3.143788 34 H 3.198249 4.959854 1.940035 8.170486 4.321214 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850768 8.902074 3.348495 7.711348 8.151827 37 H 6.858276 9.078463 4.070719 5.633920 8.056184 38 H 8.050622 10.283102 5.833970 3.487421 9.077169 39 H 6.597242 8.623166 4.888288 3.493157 7.431686 40 H 5.087780 7.157497 2.517922 5.648651 6.159715 41 H 4.208773 4.508556 4.934873 10.726430 4.582083 42 H 7.160703 6.261817 8.283992 14.935698 7.167752 43 H 6.743655 6.137932 7.447230 14.707747 7.019588 44 H 3.253562 3.964677 4.090117 10.980786 4.115315 45 H 2.502577 4.182253 2.757483 9.223700 3.735548 46 H 5.619885 6.927980 2.987944 9.629833 6.637202 47 H 6.623554 7.908473 3.466883 10.530175 7.726161 48 H 6.082408 6.931893 4.177895 11.320045 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520033 1.502987 2.479412 17 C 7.200643 4.781531 4.814413 3.912116 4.671188 18 C 6.653075 4.379666 4.269476 3.668593 4.344505 19 C 10.345570 8.967801 8.932330 8.917769 9.256027 20 C 7.362027 5.360787 5.283602 4.931353 5.474617 21 C 8.355224 6.404934 6.529029 6.143692 6.764601 22 C 9.231563 7.485497 7.596224 7.341413 7.878847 23 C 9.227462 7.676943 7.631442 7.540367 7.927115 24 C 8.336122 6.830742 6.599258 6.595192 6.865334 25 C 7.360774 5.630798 5.342876 5.233300 5.556218 26 C 3.298543 2.513518 1.523521 2.534446 2.996440 27 C 3.697009 3.578311 2.531584 3.620624 3.664305 28 C 4.367180 4.718798 3.806458 4.768363 4.659542 29 C 4.692716 5.077796 4.349494 5.121802 5.099158 30 C 4.379333 4.391189 3.847979 4.419980 4.640406 31 C 3.689189 3.108521 2.562031 3.122545 3.617474 32 H 3.127792 4.450581 5.212158 6.616900 7.616003 33 H 1.081251 2.861440 3.567820 4.866343 5.897122 34 H 4.331505 2.644311 1.922164 2.491938 3.088021 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121490 5.739916 5.873740 4.948482 5.670679 37 H 8.602709 6.557168 6.819698 6.309597 7.042939 38 H 10.072306 8.348297 8.559052 8.273625 8.858613 39 H 8.581086 7.288045 6.941258 7.071714 7.207654 40 H 6.804848 5.139546 4.623166 4.606739 4.782839 41 H 3.967099 3.815766 2.721547 3.861044 3.816139 42 H 5.525347 6.125503 5.433292 6.173160 6.064322 43 H 5.038026 5.072266 4.697020 5.094321 5.353671 44 H 2.734473 1.091648 2.187361 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042054 4.213962 2.776882 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609110 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241378 5.755245 10.300162 6.765641 27 C 4.871232 7.236134 6.556592 10.540029 7.376693 28 C 6.125651 8.527966 7.909055 11.876572 8.756627 29 C 6.573434 8.982764 8.551637 12.922250 9.550057 30 C 5.866978 8.208801 7.960310 12.737005 9.094015 31 C 4.524785 6.846646 6.606912 11.493843 7.764302 32 H 6.732511 7.888363 6.999156 8.828239 7.084288 33 H 5.726786 7.628285 7.211463 11.266642 8.067325 34 H 2.451104 4.200380 3.185382 7.108878 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826421 2.740228 2.728120 4.582708 2.161615 38 H 6.864515 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880672 4.631872 2.674021 3.406832 40 H 3.774983 4.030346 2.683311 4.593831 2.150249 41 H 4.889459 7.136065 6.280205 9.778160 6.913794 42 H 7.638220 10.049857 9.628576 13.940956 10.620974 43 H 6.510792 8.766365 8.659659 13.628459 9.868004 44 H 3.388302 5.143710 5.011407 9.887126 6.131578 45 H 2.546027 3.913088 3.528339 8.131797 4.476686 46 H 2.764296 4.797987 4.187320 8.566619 5.081698 47 H 2.690422 4.481693 4.391620 9.421617 5.574943 48 H 3.434131 5.704590 5.400961 10.235591 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037597 9.080601 9.038033 7.930060 6.717720 27 C 8.707725 9.617749 9.376162 8.155200 7.068184 28 C 10.090594 11.001337 10.736283 9.493940 8.430751 29 C 10.847251 11.857695 11.719386 10.531992 9.387514 30 C 10.325626 11.435616 11.459811 10.366927 9.134054 31 C 8.970774 10.104165 10.188846 9.147707 7.883550 32 H 7.856353 8.302391 8.032845 7.270371 6.765225 33 H 9.090413 10.050061 10.099604 9.188381 8.133991 34 H 5.120948 6.012345 5.856926 4.738831 3.549825 35 H 6.800447 8.070159 8.399507 7.541861 6.166781 36 H 2.929409 4.249296 5.271605 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262535 9.057900 8.684971 7.412163 6.426447 42 H 11.924951 12.924541 12.757688 11.549904 10.427110 43 H 11.052804 12.215039 12.322642 11.275967 10.010498 44 H 7.097353 8.255518 8.567668 7.788487 6.551784 45 H 5.418696 6.521397 6.821670 6.100854 4.908234 46 H 6.437715 7.422974 7.300839 6.143237 4.914352 47 H 6.771939 7.925518 8.078730 7.113234 5.803311 48 H 7.827887 8.929391 8.929063 7.816119 6.534958 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386270 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649031 5.638966 6.474514 7.246093 7.254675 33 H 3.121883 3.604815 4.014635 4.035513 3.598848 34 H 3.194433 3.608131 4.993255 5.875259 5.633194 35 H 2.758630 4.036917 4.994001 5.048545 4.095297 36 H 7.295115 8.312034 9.598533 10.022271 9.203344 37 H 8.338224 9.149175 10.518458 11.160994 10.515030 38 H 10.059379 10.641803 12.027393 12.854198 12.386081 39 H 8.155153 8.195950 9.481295 10.612248 10.588794 40 H 5.896985 6.131472 7.471931 8.478039 8.316509 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320582 3.653288 4.737906 5.443982 5.226280 47 H 4.006247 4.726046 5.640881 5.962965 5.409419 48 H 2.663621 3.188242 3.928235 4.239075 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506820 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951914 4.910489 0.000000 35 H 2.824022 7.117038 4.795809 3.492951 0.000000 36 H 7.843571 8.688679 8.556275 5.241774 5.201964 37 H 9.137490 8.315094 9.275441 5.649705 6.813027 38 H 11.038946 9.057764 10.896026 7.036248 8.940052 39 H 9.446143 7.324187 9.455363 5.024242 8.080819 40 H 7.124807 6.403507 7.536305 2.762066 5.623164 41 H 3.368415 5.283112 4.149022 3.165930 4.518272 42 H 3.389596 8.032557 4.802501 6.928983 6.056091 43 H 2.135099 8.047865 4.126000 6.554352 4.566539 44 H 2.794041 5.150831 2.702175 3.633597 2.572183 45 H 4.099030 4.582079 3.798093 2.546472 3.019068 46 H 4.247927 7.379906 6.214277 2.662285 3.061599 47 H 4.429266 8.570763 6.827301 3.900317 2.516915 48 H 3.068385 7.874462 5.718096 3.756732 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309154 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298198 4.957104 4.301407 0.000000 40 H 4.758647 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815029 10.103621 7.350895 5.444917 42 H 11.085366 12.244304 13.926230 11.589036 9.497606 43 H 9.711229 11.158577 13.134059 11.550440 9.235035 44 H 6.035342 7.109104 9.065093 8.302739 6.104954 45 H 4.819075 5.519183 7.341717 6.673091 4.592414 46 H 5.809593 6.874464 8.449167 6.369757 4.033475 47 H 5.372388 6.959679 8.856038 7.531697 5.145090 48 H 6.701134 8.108010 9.919668 8.081817 5.695776 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514083 0.000000 45 H 4.563385 7.190071 6.074724 1.773867 0.000000 46 H 3.492366 6.400425 6.061847 4.762900 4.395576 47 H 4.894385 6.878348 5.989845 4.918714 4.817702 48 H 3.550524 5.137171 4.551637 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213867584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000017 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2395 2218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1006. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3101 754. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000139 -0.000001009 -0.000000839 2 9 0.000000034 -0.000000245 -0.000000147 3 9 0.000000990 0.000001367 0.000000538 4 8 0.000000212 0.000000236 0.000000289 5 7 -0.000000361 0.000000404 0.000000242 6 7 -0.000000746 0.000000448 0.000001129 7 7 -0.000001182 0.000000823 0.000001034 8 7 0.000000103 -0.000000377 -0.000000243 9 7 -0.000000202 -0.000000081 0.000000108 10 6 -0.000000829 0.000000410 0.000000991 11 6 -0.000000778 0.000000666 0.000000813 12 6 -0.000000538 -0.000000195 0.000000174 13 6 0.000000096 0.000000134 -0.000000005 14 6 0.000000271 -0.000000232 -0.000000379 15 6 0.000000839 -0.000000138 -0.000000603 16 6 0.000000079 -0.000000542 -0.000000532 17 6 -0.000000138 -0.000001081 -0.000000734 18 6 -0.000000125 -0.000000685 -0.000000484 19 6 -0.000000281 -0.000000259 -0.000000047 20 6 -0.000000208 -0.000000523 -0.000000334 21 6 -0.000000393 -0.000000817 -0.000000415 22 6 -0.000000436 -0.000000684 -0.000000310 23 6 -0.000000259 -0.000000245 -0.000000144 24 6 0.000000085 -0.000000051 -0.000000106 25 6 0.000000148 -0.000000206 -0.000000172 26 6 0.000000287 0.000000375 0.000000083 27 6 0.000000569 0.000000757 0.000000253 28 6 0.000000667 0.000000954 0.000000523 29 6 0.000000645 0.000000843 0.000000245 30 6 0.000000371 0.000000424 0.000000083 31 6 0.000000130 0.000000170 0.000000140 32 1 -0.000000977 0.000000856 0.000001317 33 1 -0.000000570 0.000000411 0.000000828 34 1 0.000000212 0.000000220 -0.000000027 35 1 0.000000146 -0.000000481 -0.000000488 36 1 -0.000000346 -0.000001359 -0.000000859 37 1 -0.000000601 -0.000001106 -0.000000565 38 1 -0.000000652 -0.000000904 -0.000000378 39 1 0.000000253 0.000000254 0.000000062 40 1 0.000000299 0.000000056 -0.000000161 41 1 0.000000586 0.000000920 0.000000337 42 1 0.000000755 0.000001015 0.000000364 43 1 0.000000294 0.000000271 0.000000042 44 1 -0.000000510 -0.000000232 0.000000091 45 1 -0.000000576 -0.000000259 0.000000140 46 1 0.000000915 0.000000058 -0.000000479 47 1 0.000000911 -0.000000389 -0.000000850 48 1 0.000000950 0.000000028 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001367 RMS 0.000000563 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 0.000000049 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= -2.91D-11 DEPred=-1.35D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.85432809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177664D-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 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.01295 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.360943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972965 6.685673 2 9 0 -2.018490 10.802727 2.800189 3 9 0 2.366576 9.395218 -0.054846 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115332 11.190450 5.099052 6 7 0 2.097018 10.918153 5.982098 7 7 0 2.730050 12.575646 4.579132 8 7 0 -0.484681 7.382122 6.489047 9 7 0 3.758511 4.215865 11.982160 10 6 0 3.039212 11.773538 5.629291 11 6 0 1.511146 12.175291 4.271202 12 6 0 -0.112705 10.433346 5.106644 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349037 8.335054 4.371638 15 6 0 -1.352172 7.108866 3.451825 16 6 0 -1.469124 7.889810 5.802130 17 6 0 -2.181894 7.279902 8.045554 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977800 4.698288 11.269392 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111897 6.374188 10.061047 22 6 0 0.817384 5.800582 10.912231 23 6 0 2.015281 5.290112 10.393831 24 6 0 2.267858 5.364713 9.018328 25 6 0 1.329322 5.937636 8.175089 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173931 9.306748 1.963451 28 6 0 1.281481 9.742303 0.651786 29 6 0 0.308409 10.522353 0.047123 30 6 0 -0.810995 10.873872 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982967 11.823862 6.155263 33 1 0 0.886137 12.564630 3.479444 34 1 0 0.931540 8.013624 5.323169 35 1 0 -2.212458 8.963228 4.133946 36 1 0 -2.731946 7.071857 8.951962 37 1 0 -1.024013 6.787115 10.479759 38 1 0 0.627644 5.752018 11.979097 39 1 0 3.196195 4.971148 8.618310 40 1 0 1.519941 5.990335 7.109038 41 1 0 1.954614 8.701582 2.407151 42 1 0 0.428275 10.844593 -0.981049 43 1 0 -1.604696 11.481727 0.373491 44 1 0 -0.937380 11.088954 4.820664 45 1 0 -0.265811 10.108330 6.137468 46 1 0 -0.463407 6.500619 3.634180 47 1 0 -2.239517 6.496784 3.633176 48 1 0 -1.354678 7.415214 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430687 3.905885 5.599208 2.832128 0.000000 6 N 5.895805 5.203390 6.231909 3.088016 1.348193 7 N 7.617023 5.371825 5.632139 4.460023 2.190068 8 N 2.554162 5.259352 7.416520 2.774403 4.358382 9 N 9.345095 12.691299 13.177736 9.032532 10.149306 10 C 7.181373 5.875937 6.198247 4.045359 2.079052 11 C 6.595166 4.062775 5.212990 3.771587 1.346074 12 C 4.082156 3.014662 5.819409 2.420245 1.442685 13 C 4.030378 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841294 15 C 3.714197 3.809621 5.599396 2.948154 5.045915 16 C 1.736539 4.218831 7.161216 2.936510 4.250642 17 C 1.714008 6.320668 9.527834 4.987853 5.903047 18 C 2.541483 6.340432 8.785208 4.086975 5.318443 19 C 8.186117 11.573870 12.274898 7.997624 9.148227 20 C 3.980877 7.626933 9.489136 4.766859 6.027180 21 C 4.697982 8.715911 10.844388 6.089916 7.023095 22 C 6.071661 9.943281 11.644663 6.977584 7.933001 23 C 6.761598 10.213893 11.231659 6.782811 7.978633 24 C 6.292321 9.306451 9.928606 5.624375 7.115354 25 C 4.977391 7.985393 8.986802 4.485541 6.090965 26 C 5.255758 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642538 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939849 5.159406 30 C 6.910543 2.342822 3.606040 4.791377 4.727197 31 C 5.590319 1.354131 4.064713 3.680789 3.696746 32 H 7.958653 6.951023 6.861231 4.774662 3.120917 33 H 6.794829 3.464469 4.972734 4.250360 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190020 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051929 6.827099 37 H 4.422244 8.722953 11.369969 6.590868 7.274488 38 H 6.770292 10.805740 12.693013 7.999789 8.783473 39 H 7.118045 9.749399 9.771607 5.811535 7.442774 40 H 4.918925 7.365173 7.976920 3.632638 5.589718 41 H 6.558010 4.511634 2.590805 2.242191 3.761010 42 H 8.860999 4.504017 2.591438 5.983624 6.128564 43 H 7.348245 2.553650 4.506439 5.760762 5.460249 44 H 4.157621 2.309338 6.128252 3.357542 2.073989 45 H 3.482603 3.832949 6.766295 2.730796 2.038835 46 H 4.209661 4.649941 5.476899 2.607621 5.160696 47 H 3.466771 4.391340 6.574080 3.932589 5.952672 48 H 4.608273 3.474729 4.879400 3.345546 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407458 6.399607 0.000000 9 N 9.147785 11.213763 7.629165 0.000000 10 C 1.320563 1.357126 5.695748 9.899230 0.000000 11 C 2.202454 1.319406 5.645939 11.307607 2.083457 12 C 2.425765 3.598468 3.370367 10.045701 3.464658 13 C 3.299296 4.400739 2.971882 10.016486 4.284942 14 C 4.597965 5.887667 2.477622 10.048623 5.715033 15 C 5.727989 6.915276 3.170478 10.356407 6.766445 16 C 4.681946 6.409824 1.303353 8.889253 5.953008 17 C 5.983628 8.011752 2.305145 7.757165 7.300071 18 C 5.197029 7.331408 1.377311 6.860092 6.498362 19 C 8.210845 10.337975 6.484091 1.162016 9.048407 20 C 5.583647 7.822408 2.460840 5.391210 6.796492 21 C 6.493439 8.751350 3.730159 4.830020 7.663089 22 C 7.220332 9.469314 4.874546 3.508034 8.277812 23 C 7.151567 9.348829 5.086615 2.591457 8.110739 24 C 6.331554 8.480427 4.247785 3.510869 7.290652 25 C 5.495827 7.678288 2.867034 4.833140 6.592614 26 C 4.047792 4.375077 4.429344 11.356323 4.673515 27 C 4.426990 4.466429 5.190009 11.531334 4.796114 28 C 5.519054 5.054724 6.539373 12.847357 5.656067 29 C 6.211257 5.533486 7.210301 13.932700 6.339034 30 C 5.947876 5.455638 6.688419 13.798169 6.246258 31 C 4.934770 4.898436 5.362025 12.575458 5.464410 32 H 2.099310 2.149225 6.308752 9.585652 1.081598 33 H 3.231161 2.146963 6.147784 12.257593 3.143788 34 H 3.198252 4.959866 1.940039 8.170490 4.321220 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850765 8.902064 3.348495 7.711344 8.151823 37 H 6.858226 9.078407 4.070712 5.633921 8.056132 38 H 8.050590 10.283068 5.833966 3.487421 9.077136 39 H 6.597323 8.623261 4.888293 3.493156 7.431782 40 H 5.087868 7.157591 2.517929 5.648651 6.159811 41 H 4.208767 4.508567 4.934877 10.726440 4.582080 42 H 7.160694 6.261816 8.283993 14.935706 7.167742 43 H 6.743647 6.137924 7.447229 14.707751 7.019578 44 H 3.253563 3.964673 4.090116 10.980791 4.115315 45 H 2.502581 4.182253 2.757485 9.223705 3.735550 46 H 5.619885 6.927991 2.987936 9.629822 6.637205 47 H 6.623554 7.908476 3.466881 10.530169 7.726163 48 H 6.082401 6.931893 4.177891 11.320035 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965324 2.520032 1.502987 2.479412 17 C 7.200632 4.781521 4.814410 3.912116 4.671192 18 C 6.653076 4.379661 4.269475 3.668593 4.344504 19 C 10.345593 8.967808 8.932334 8.917769 9.256020 20 C 7.362034 5.360787 5.283602 4.931353 5.474614 21 C 8.355200 6.404911 6.529016 6.143687 6.764603 22 C 9.231548 7.485480 7.596214 7.341409 7.878847 23 C 9.227481 7.676948 7.631445 7.540366 7.927109 24 C 8.336174 6.830769 6.599275 6.595194 6.865322 25 C 7.360824 5.630826 5.342893 5.233303 5.556206 26 C 3.298548 2.513518 1.523521 2.534445 2.996441 27 C 3.697021 3.578312 2.531584 3.620624 3.664306 28 C 4.367190 4.718798 3.806458 4.768362 4.659543 29 C 4.692721 5.077796 4.349494 5.121800 5.099159 30 C 4.379333 4.391188 3.847978 4.419978 4.640408 31 C 3.689188 3.108520 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212156 6.616901 7.616002 33 H 1.081251 2.861439 3.567829 4.866346 5.897131 34 H 4.331518 2.644312 1.922165 2.491939 3.088018 35 H 4.919494 2.741597 2.168124 1.093890 2.155003 36 H 8.121477 5.739905 5.873736 4.948482 5.670684 37 H 8.602654 6.557122 6.819671 6.309588 7.042945 38 H 10.072271 8.348267 8.559035 8.273619 8.858616 39 H 8.581166 7.288088 6.941285 7.071720 7.207638 40 H 6.804929 5.139597 4.623200 4.606745 4.782819 41 H 3.967116 3.815767 2.721549 3.861045 3.816140 42 H 5.525352 6.125503 5.433292 6.173158 6.064323 43 H 5.038022 5.072265 4.697019 5.094319 5.353673 44 H 2.734468 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042066 4.213963 2.776885 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556594 10.540037 7.376696 28 C 6.125651 8.527965 7.909056 11.876580 8.756630 29 C 6.573432 8.982761 8.551636 12.922257 9.550058 30 C 5.866976 8.208795 7.960307 12.737010 9.094014 31 C 4.524782 6.846640 6.606908 11.493846 7.764301 32 H 6.732516 7.888364 6.999166 8.828277 7.084306 33 H 5.726785 7.628271 7.211461 11.266662 8.067330 34 H 2.451106 4.200381 3.185384 7.108882 3.792866 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826414 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030338 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280208 9.778169 6.913799 42 H 7.638218 10.049854 9.628575 13.940963 10.620976 43 H 6.510788 8.766358 8.659655 13.628462 9.868002 44 H 3.388296 5.143696 5.011399 9.887130 6.131575 45 H 2.546026 3.913077 3.528334 8.131802 4.476684 46 H 2.764294 4.797989 4.187316 8.566607 5.081691 47 H 2.690425 4.481704 4.391623 9.421612 5.574944 48 H 3.434131 5.704594 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037584 9.080591 9.038036 7.930076 6.717737 27 C 8.707716 9.617743 9.376168 8.155219 7.068204 28 C 10.090585 11.001331 10.736290 9.493960 8.430770 29 C 10.847240 11.857687 11.719391 10.532009 9.387531 30 C 10.325613 11.435606 11.459814 10.366942 9.134069 31 C 8.970760 10.104154 10.188848 9.147721 7.883565 32 H 7.856336 8.302383 8.032878 7.270444 6.765292 33 H 9.090387 10.050044 10.099620 9.188428 8.134036 34 H 5.120938 6.012337 5.856930 4.738848 3.549846 35 H 6.800442 8.070155 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262528 9.057896 8.684979 7.412185 6.426469 42 H 11.924940 12.924533 12.757694 11.549922 10.427127 43 H 11.052789 12.215028 12.322643 11.275981 10.010511 44 H 7.097327 8.255499 8.567670 7.788509 6.551808 45 H 5.418669 6.521377 6.821673 6.100880 4.908262 46 H 6.437714 7.422971 7.300829 6.143219 4.914335 47 H 6.771951 7.925526 8.078726 7.113218 5.803295 48 H 7.827887 8.929389 8.929055 7.816106 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649024 5.638957 6.474502 7.246080 7.254664 33 H 3.121896 3.604838 4.014658 4.035529 3.598855 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312034 9.598532 10.022268 9.203338 37 H 8.338199 9.149153 10.518436 11.160970 10.515004 38 H 10.059363 10.641790 12.027380 12.854183 12.386063 39 H 8.155181 8.195982 9.481327 10.612278 10.588820 40 H 5.897017 6.131507 7.471963 8.478068 8.316536 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320588 3.653296 4.737914 5.443990 5.226287 47 H 4.006246 4.726046 5.640879 5.962962 5.409417 48 H 2.663620 3.188237 3.928231 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506810 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951919 4.910503 0.000000 35 H 2.824019 7.117039 4.795807 3.492953 0.000000 36 H 7.843565 8.688679 8.556257 5.241774 5.201964 37 H 9.137462 8.315043 9.275385 5.649684 6.813018 38 H 11.038928 9.057733 10.895990 7.036234 8.940047 39 H 9.446168 7.324295 9.455437 5.024269 8.080826 40 H 7.124834 6.403610 7.536379 2.762108 5.623172 41 H 3.368415 5.283105 4.149048 3.165933 4.518271 42 H 3.389596 8.032544 4.802517 6.928985 6.056087 43 H 2.135099 8.047853 4.126000 6.554353 4.566534 44 H 2.794039 5.150831 2.702167 3.633597 2.572182 45 H 4.099030 4.582083 3.798090 2.546473 3.019072 46 H 4.247934 7.379907 6.214294 2.662282 3.061599 47 H 4.429264 8.570764 6.827306 3.900318 2.516912 48 H 3.068388 7.874454 5.718105 3.756726 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309172 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.815010 10.103610 7.350929 5.444956 42 H 11.085362 12.244280 13.926215 11.589065 9.497635 43 H 9.711221 11.158549 13.134040 11.550465 9.235060 44 H 6.035326 7.109056 9.065062 8.302777 6.104998 45 H 4.819063 5.519133 7.341685 6.673133 4.592465 46 H 5.809595 6.874468 8.449168 6.369735 4.033447 47 H 5.372400 6.959700 8.856053 7.531672 5.145058 48 H 6.701140 8.108013 9.919668 8.081801 5.695758 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190072 6.074724 1.773867 0.000000 46 H 3.492373 6.400434 6.061854 4.762900 4.395575 47 H 4.894385 6.878345 5.989841 4.918711 4.817703 48 H 3.550517 5.137170 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210819773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000017 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2813 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000060 -0.000001113 -0.000000731 2 9 -0.000000094 -0.000000183 -0.000000164 3 9 0.000000904 0.000001394 0.000000595 4 8 0.000000281 0.000000480 -0.000000014 5 7 -0.000000923 0.000000186 0.000000914 6 7 -0.000000711 0.000000278 0.000000347 7 7 -0.000000610 0.000000729 0.000001243 8 7 0.000000074 -0.000000379 -0.000000477 9 7 -0.000000309 -0.000000118 0.000000035 10 6 -0.000000950 0.000000974 0.000001169 11 6 -0.000000616 0.000000273 0.000000762 12 6 -0.000000330 0.000000062 0.000000216 13 6 0.000000095 0.000000053 0.000000035 14 6 0.000000304 -0.000000326 -0.000000397 15 6 0.000000761 -0.000000138 -0.000000547 16 6 0.000000067 -0.000000501 -0.000000436 17 6 -0.000000298 -0.000001034 -0.000000744 18 6 -0.000000108 -0.000000654 -0.000000424 19 6 -0.000000189 -0.000000110 -0.000000011 20 6 -0.000000079 -0.000000568 -0.000000402 21 6 -0.000000422 -0.000000837 -0.000000415 22 6 -0.000000440 -0.000000730 -0.000000326 23 6 -0.000000156 -0.000000380 -0.000000115 24 6 0.000000071 -0.000000035 -0.000000010 25 6 0.000000058 -0.000000097 -0.000000203 26 6 0.000000294 0.000000311 0.000000137 27 6 0.000000509 0.000000760 0.000000348 28 6 0.000000738 0.000001017 0.000000265 29 6 0.000000622 0.000000794 0.000000349 30 6 0.000000375 0.000000405 0.000000151 31 6 0.000000279 0.000000207 -0.000000072 32 1 -0.000001053 0.000000855 0.000001256 33 1 -0.000000709 0.000000482 0.000000660 34 1 0.000000108 0.000000130 0.000000141 35 1 0.000000188 -0.000000448 -0.000000466 36 1 -0.000000378 -0.000001324 -0.000000897 37 1 -0.000000619 -0.000001148 -0.000000552 38 1 -0.000000663 -0.000000935 -0.000000360 39 1 0.000000268 0.000000285 0.000000067 40 1 0.000000333 0.000000059 -0.000000117 41 1 0.000000619 0.000000872 0.000000407 42 1 0.000000768 0.000001009 0.000000386 43 1 0.000000315 0.000000266 0.000000035 44 1 -0.000000572 -0.000000242 0.000000157 45 1 -0.000000544 -0.000000273 0.000000093 46 1 0.000000931 0.000000082 -0.000000482 47 1 0.000000936 -0.000000410 -0.000000869 48 1 0.000000938 0.000000018 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001394 RMS 0.000000564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000047 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= 2.18D-11 DEPred=-1.36D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.35932206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 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-3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000022 0.000004 NO Predicted change in Energy=-1.050388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972960 6.685674 2 9 0 -2.018489 10.802733 2.800188 3 9 0 2.366571 9.395207 -0.054847 4 8 0 1.083372 8.432577 4.455565 5 7 0 1.115339 11.190444 5.099052 6 7 0 2.097019 10.918146 5.982104 7 7 0 2.730070 12.575624 4.579129 8 7 0 -0.484685 7.382127 6.489049 9 7 0 3.758521 4.215881 11.982159 10 6 0 3.039220 11.773523 5.629296 11 6 0 1.511166 12.175274 4.271195 12 6 0 -0.112703 10.433348 5.106643 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349043 8.335060 4.371641 15 6 0 -1.352186 7.108873 3.451826 16 6 0 -1.469128 7.889814 5.802132 17 6 0 -2.181899 7.279897 8.045554 18 6 0 -0.861543 7.036549 7.767931 19 6 0 2.977808 4.698302 11.269391 20 6 0 0.125555 6.445502 8.681325 21 6 0 -0.111913 6.374155 10.061043 22 6 0 0.817370 5.800553 10.912226 23 6 0 2.015287 5.290122 10.393830 24 6 0 2.267878 5.364758 9.018332 25 6 0 1.329339 5.937677 8.175094 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173926 9.306742 1.963451 28 6 0 1.281478 9.742296 0.651785 29 6 0 0.308409 10.522350 0.047121 30 6 0 -0.810994 10.873872 0.793771 31 6 0 -0.916157 10.437340 2.103753 32 1 0 3.982973 11.823844 6.155273 33 1 0 0.886164 12.564611 3.479430 34 1 0 0.931533 8.013624 5.323169 35 1 0 -2.212462 8.963237 4.133952 36 1 0 -2.731952 7.071849 8.951961 37 1 0 -1.024045 6.787049 10.479753 38 1 0 0.627618 5.751961 11.979089 39 1 0 3.196229 4.971223 8.618317 40 1 0 1.519970 5.990402 7.109046 41 1 0 1.954607 8.701574 2.407151 42 1 0 0.428275 10.844588 -0.981051 43 1 0 -1.604694 11.481730 0.373489 44 1 0 -0.937375 11.088961 4.820663 45 1 0 -0.265810 10.108333 6.137467 46 1 0 -0.463420 6.500624 3.634176 47 1 0 -2.239530 6.496791 3.633183 48 1 0 -1.354698 7.415222 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430697 3.905890 5.599208 2.832124 0.000000 6 N 5.895809 5.203395 6.231916 3.088017 1.348193 7 N 7.617033 5.371833 5.632132 4.460013 2.190068 8 N 2.554161 5.259353 7.416517 2.774402 4.358377 9 N 9.345096 12.691299 13.177726 9.032528 10.149291 10 C 7.181379 5.875944 6.198252 4.045356 2.079053 11 C 6.595179 4.062782 5.212977 3.771575 1.346074 12 C 4.082167 3.014665 5.819408 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714190 3.809619 5.599396 2.948156 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250642 17 C 1.714008 6.320676 9.527833 4.987853 5.903053 18 C 2.541483 6.340437 8.785206 4.086974 5.318443 19 C 8.186119 11.573870 12.274889 7.997620 9.148212 20 C 3.980877 7.626937 9.489131 4.766857 6.027175 21 C 4.697981 8.715926 10.844394 6.089926 7.023116 22 C 6.071661 9.943293 11.644666 6.977591 7.933014 23 C 6.761599 10.213894 11.231651 6.782808 7.978621 24 C 6.292323 9.306441 9.928587 5.624359 7.115317 25 C 4.977393 7.985383 8.986784 4.485524 6.090927 26 C 5.255762 2.374225 3.622611 2.353468 3.021828 27 C 6.417354 3.623484 2.346008 2.642536 3.658382 28 C 7.585750 4.077983 1.340607 4.027823 4.680055 29 C 7.827126 3.615584 2.348804 4.939847 5.159408 30 C 6.910550 2.342822 3.606040 4.791376 4.727200 31 C 5.590326 1.354131 4.064713 3.680789 3.696749 32 H 7.958657 6.951030 6.861241 4.774661 3.120918 33 H 6.794845 3.464476 4.972709 4.250345 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190016 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229996 10.607333 6.051930 6.827107 37 H 4.422243 8.722979 11.369985 6.590888 7.274531 38 H 6.770292 10.805758 12.693022 7.999802 8.783501 39 H 7.118047 9.749381 9.771578 5.811509 7.442717 40 H 4.918929 7.365154 7.976892 3.632602 5.589655 41 H 6.558010 4.511634 2.590806 2.242189 3.761007 42 H 8.861004 4.504017 2.591437 5.983623 6.128566 43 H 7.348253 2.553650 4.506439 5.760762 5.460253 44 H 4.157636 2.309341 6.128251 3.357542 2.073989 45 H 3.482614 3.832951 6.766294 2.730796 2.038834 46 H 4.209657 4.649937 5.476892 2.607621 5.160693 47 H 3.466760 4.391341 6.574082 3.932589 5.952672 48 H 4.608266 3.474724 4.879406 3.345552 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407450 6.399598 0.000000 9 N 9.147765 11.213735 7.629165 0.000000 10 C 1.320563 1.357126 5.695739 9.899202 0.000000 11 C 2.202454 1.319406 5.645932 11.307586 2.083457 12 C 2.425764 3.598468 3.370366 10.045695 3.464658 13 C 3.299298 4.400736 2.971881 10.016483 4.284943 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727991 6.915272 3.170481 10.356413 6.766446 16 C 4.681943 6.409822 1.303353 8.889253 5.953006 17 C 5.983629 8.011758 2.305145 7.757167 7.300073 18 C 5.197025 7.331405 1.377311 6.860093 6.498357 19 C 8.210825 10.337948 6.484091 1.162016 9.048380 20 C 5.583638 7.822398 2.460840 5.391211 6.796480 21 C 6.493457 8.751369 3.730162 4.830020 7.663106 22 C 7.220344 9.469325 4.874548 3.508034 8.277822 23 C 7.151549 9.348807 5.086616 2.591456 8.110716 24 C 6.331508 8.480374 4.247782 3.510869 7.290597 25 C 5.495781 7.678238 2.867031 4.833140 6.592562 26 C 4.047797 4.375076 4.429343 11.356319 4.673520 27 C 4.426996 4.466424 5.190007 11.531327 4.796118 28 C 5.519060 5.054720 6.539372 12.847349 5.656073 29 C 6.211264 5.533487 7.210300 13.932693 6.339041 30 C 5.947882 5.455643 6.688420 13.798165 6.246266 31 C 4.934775 4.898440 5.362025 12.575455 5.464417 32 H 2.099310 2.149225 6.308742 9.585618 1.081598 33 H 3.231160 2.146964 6.147778 12.257574 3.143788 34 H 3.198250 4.959856 1.940036 8.170487 4.321215 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850767 8.902072 3.348495 7.711348 8.151826 37 H 6.858269 9.078455 4.070718 5.633920 8.056176 38 H 8.050617 10.283097 5.833969 3.487421 9.077164 39 H 6.597254 8.623180 4.888289 3.493157 7.431700 40 H 5.087793 7.157511 2.517923 5.648651 6.159730 41 H 4.208772 4.508558 4.934873 10.726431 4.582082 42 H 7.160701 6.261816 8.283992 14.935699 7.167750 43 H 6.743653 6.137931 7.447230 14.707748 7.019586 44 H 3.253562 3.964676 4.090117 10.980787 4.115315 45 H 2.502578 4.182253 2.757483 9.223700 3.735548 46 H 5.619885 6.927982 2.987943 9.629831 6.637202 47 H 6.623554 7.908473 3.466882 10.530174 7.726162 48 H 6.082407 6.931893 4.177895 11.320043 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520032 1.502987 2.479412 17 C 7.200641 4.781530 4.814413 3.912116 4.671189 18 C 6.653075 4.379665 4.269476 3.668593 4.344505 19 C 10.345573 8.967802 8.932331 8.917769 9.256026 20 C 7.362028 5.360787 5.283602 4.931353 5.474617 21 C 8.355220 6.404931 6.529027 6.143691 6.764602 22 C 9.231561 7.485494 7.596223 7.341412 7.878847 23 C 9.227465 7.676944 7.631443 7.540367 7.927114 24 C 8.336130 6.830746 6.599261 6.595192 6.865332 25 C 7.360781 5.630803 5.342878 5.233300 5.556216 26 C 3.298543 2.513518 1.523521 2.534446 2.996440 27 C 3.697010 3.578311 2.531584 3.620625 3.664306 28 C 4.367180 4.718798 3.806458 4.768363 4.659543 29 C 4.692716 5.077796 4.349494 5.121802 5.099158 30 C 4.379333 4.391189 3.847979 4.419980 4.640406 31 C 3.689189 3.108521 2.562031 3.122545 3.617474 32 H 3.127792 4.450581 5.212158 6.616900 7.616003 33 H 1.081251 2.861440 3.567821 4.866343 5.897122 34 H 4.331507 2.644311 1.922164 2.491938 3.088020 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121488 5.739914 5.873739 4.948482 5.670680 37 H 8.602700 6.557161 6.819694 6.309596 7.042940 38 H 10.072300 8.348292 8.559050 8.273624 8.858614 39 H 8.581098 7.288051 6.941262 7.071715 7.207652 40 H 6.804860 5.139554 4.623171 4.606740 4.782835 41 H 3.967101 3.815766 2.721548 3.861044 3.816140 42 H 5.525347 6.125503 5.433292 6.173160 6.064323 43 H 5.038025 5.072266 4.697020 5.094321 5.353672 44 H 2.734473 1.091648 2.187360 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042055 4.213962 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736402 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300163 6.765641 27 C 4.871232 7.236134 6.556593 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756627 29 C 6.573434 8.982764 8.551637 12.922250 9.550057 30 C 5.866978 8.208800 7.960309 12.737006 9.094015 31 C 4.524785 6.846645 6.606911 11.493843 7.764302 32 H 6.732512 7.888363 6.999157 8.828244 7.084291 33 H 5.726786 7.628283 7.211463 11.266645 8.067325 34 H 2.451104 4.200380 3.185383 7.108879 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937839 37 H 4.826420 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280205 9.778160 6.913794 42 H 7.638220 10.049857 9.628576 13.940957 10.620975 43 H 6.510791 8.766364 8.659658 13.628459 9.868003 44 H 3.388301 5.143708 5.011405 9.887126 6.131577 45 H 2.546027 3.913086 3.528338 8.131798 4.476685 46 H 2.764296 4.797988 4.187320 8.566617 5.081697 47 H 2.690422 4.481695 4.391620 9.421616 5.574943 48 H 3.434131 5.704590 5.400961 10.235590 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037595 9.080599 9.038033 7.930062 6.717722 27 C 8.707724 9.617748 9.376162 8.155202 7.068187 28 C 10.090593 11.001336 10.736284 9.493943 8.430753 29 C 10.847249 11.857694 11.719387 10.531994 9.387516 30 C 10.325624 11.435615 11.459811 10.366929 9.134056 31 C 8.970772 10.104163 10.188847 9.147709 7.883552 32 H 7.856351 8.302390 8.032850 7.270382 6.765235 33 H 9.090409 10.050059 10.099606 9.188388 8.133998 34 H 5.120947 6.012344 5.856927 4.738834 3.549828 35 H 6.800446 8.070158 8.399507 7.541862 6.166782 36 H 2.929410 4.249296 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057899 8.684972 7.412166 6.426449 42 H 11.924949 12.924539 12.757689 11.549907 10.427113 43 H 11.052802 12.215038 12.322642 11.275969 10.010500 44 H 7.097349 8.255515 8.567668 7.788490 6.551788 45 H 5.418692 6.521393 6.821670 6.100858 4.908238 46 H 6.437715 7.422974 7.300838 6.143234 4.914350 47 H 6.771941 7.925519 8.078729 7.113231 5.803309 48 H 7.827887 8.929391 8.929062 7.816117 6.534957 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638964 6.474512 7.246091 7.254673 33 H 3.121884 3.604818 4.014637 4.035514 3.598848 34 H 3.194434 3.608132 4.993255 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048545 4.095296 36 H 7.295114 8.312034 9.598533 10.022271 9.203344 37 H 8.338221 9.149171 10.518454 11.160990 10.515026 38 H 10.059377 10.641801 12.027391 12.854196 12.386078 39 H 8.155157 8.195954 9.481300 10.612252 10.588797 40 H 5.896990 6.131477 7.471935 8.478043 8.316513 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974614 4.910841 4.965856 4.034613 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320583 3.653289 4.737907 5.443983 5.226281 47 H 4.006247 4.726047 5.640881 5.962965 5.409420 48 H 2.663621 3.188242 3.928235 4.239075 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951915 4.910491 0.000000 35 H 2.824021 7.117038 4.795808 3.492952 0.000000 36 H 7.843570 8.688679 8.556272 5.241774 5.201964 37 H 9.137486 8.315086 9.275432 5.649702 6.813026 38 H 11.038944 9.057759 10.896020 7.036246 8.940052 39 H 9.446147 7.324204 9.455374 5.024246 8.080820 40 H 7.124811 6.403523 7.536316 2.762072 5.623165 41 H 3.368415 5.283111 4.149025 3.165930 4.518271 42 H 3.389596 8.032555 4.802502 6.928983 6.056090 43 H 2.135099 8.047863 4.125999 6.554353 4.566538 44 H 2.794041 5.150831 2.702174 3.633597 2.572182 45 H 4.099030 4.582080 3.798093 2.546472 3.019068 46 H 4.247928 7.379906 6.214279 2.662285 3.061599 47 H 4.429266 8.570763 6.827301 3.900317 2.516915 48 H 3.068386 7.874461 5.718097 3.756731 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309157 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815026 10.103619 7.350899 5.444923 42 H 11.085365 12.244300 13.926227 11.589040 9.497610 43 H 9.711228 11.158573 13.134056 11.550443 9.235039 44 H 6.035339 7.109097 9.065088 8.302744 6.104961 45 H 4.819073 5.519175 7.341712 6.673097 4.592422 46 H 5.809593 6.874465 8.449168 6.369754 4.033471 47 H 5.372390 6.959682 8.856040 7.531693 5.145085 48 H 6.701135 8.108010 9.919668 8.081815 5.695774 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514083 0.000000 45 H 4.563385 7.190071 6.074724 1.773867 0.000000 46 H 3.492367 6.400426 6.061848 4.762900 4.395575 47 H 4.894385 6.878349 5.989845 4.918714 4.817702 48 H 3.550523 5.137171 4.551638 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213643051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000014 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2987 941. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2602 2510. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000155 -0.000001009 -0.000000841 2 9 0.000000029 -0.000000240 -0.000000151 3 9 0.000000983 0.000001368 0.000000543 4 8 0.000000209 0.000000251 0.000000271 5 7 -0.000000329 0.000000306 0.000000229 6 7 -0.000000785 0.000000495 0.000001144 7 7 -0.000001105 0.000000745 0.000000972 8 7 0.000000108 -0.000000372 -0.000000232 9 7 -0.000000198 -0.000000083 0.000000110 10 6 -0.000000860 0.000000445 0.000001002 11 6 -0.000000818 0.000000759 0.000000902 12 6 -0.000000510 -0.000000185 0.000000165 13 6 0.000000094 0.000000117 0.000000005 14 6 0.000000264 -0.000000243 -0.000000382 15 6 0.000000831 -0.000000138 -0.000000603 16 6 0.000000077 -0.000000537 -0.000000525 17 6 -0.000000146 -0.000001071 -0.000000731 18 6 -0.000000095 -0.000000702 -0.000000501 19 6 -0.000000299 -0.000000249 -0.000000057 20 6 -0.000000181 -0.000000529 -0.000000354 21 6 -0.000000408 -0.000000812 -0.000000432 22 6 -0.000000436 -0.000000691 -0.000000303 23 6 -0.000000221 -0.000000260 -0.000000165 24 6 0.000000069 -0.000000038 -0.000000109 25 6 0.000000145 -0.000000203 -0.000000153 26 6 0.000000279 0.000000374 0.000000090 27 6 0.000000570 0.000000754 0.000000257 28 6 0.000000680 0.000000959 0.000000492 29 6 0.000000630 0.000000847 0.000000260 30 6 0.000000373 0.000000420 0.000000091 31 6 0.000000136 0.000000173 0.000000110 32 1 -0.000000984 0.000000851 0.000001308 33 1 -0.000000582 0.000000421 0.000000815 34 1 0.000000201 0.000000216 -0.000000019 35 1 0.000000155 -0.000000486 -0.000000481 36 1 -0.000000353 -0.000001356 -0.000000857 37 1 -0.000000610 -0.000001108 -0.000000556 38 1 -0.000000659 -0.000000906 -0.000000363 39 1 0.000000249 0.000000259 0.000000065 40 1 0.000000302 0.000000055 -0.000000147 41 1 0.000000591 0.000000913 0.000000344 42 1 0.000000756 0.000001014 0.000000366 43 1 0.000000299 0.000000269 0.000000042 44 1 -0.000000509 -0.000000233 0.000000101 45 1 -0.000000569 -0.000000256 0.000000133 46 1 0.000000917 0.000000058 -0.000000478 47 1 0.000000915 -0.000000390 -0.000000853 48 1 0.000000949 0.000000027 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001368 RMS 0.000000562 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 0.000000045 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= -6.73D-11 DEPred=-1.05D-11 R= 6.41D+00 Trust test= 6.41D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.37148613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 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 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.005846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972966 6.685673 2 9 0 -2.018490 10.802727 2.800189 3 9 0 2.366576 9.395218 -0.054846 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115332 11.190450 5.099052 6 7 0 2.097017 10.918153 5.982099 7 7 0 2.730051 12.575645 4.579132 8 7 0 -0.484681 7.382122 6.489047 9 7 0 3.758511 4.215865 11.982160 10 6 0 3.039212 11.773538 5.629291 11 6 0 1.511147 12.175290 4.271202 12 6 0 -0.112705 10.433346 5.106643 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349038 8.335054 4.371638 15 6 0 -1.352173 7.108866 3.451825 16 6 0 -1.469124 7.889810 5.802130 17 6 0 -2.181894 7.279903 8.045554 18 6 0 -0.861540 7.036549 7.767930 19 6 0 2.977800 4.698288 11.269392 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111898 6.374187 10.061047 22 6 0 0.817383 5.800581 10.912230 23 6 0 2.015281 5.290113 10.393831 24 6 0 2.267859 5.364714 9.018328 25 6 0 1.329323 5.937638 8.175089 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173931 9.306747 1.963451 28 6 0 1.281481 9.742303 0.651786 29 6 0 0.308410 10.522353 0.047122 30 6 0 -0.810995 10.873871 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982967 11.823861 6.155264 33 1 0 0.886138 12.564629 3.479443 34 1 0 0.931539 8.013624 5.323169 35 1 0 -2.212458 8.963228 4.133946 36 1 0 -2.731946 7.071858 8.951963 37 1 0 -1.024014 6.787112 10.479759 38 1 0 0.627643 5.752016 11.979097 39 1 0 3.196196 4.971151 8.618310 40 1 0 1.519942 5.990338 7.109038 41 1 0 1.954614 8.701581 2.407151 42 1 0 0.428275 10.844593 -0.981049 43 1 0 -1.604696 11.481726 0.373490 44 1 0 -0.937380 11.088955 4.820664 45 1 0 -0.265811 10.108330 6.137468 46 1 0 -0.463408 6.500619 3.634180 47 1 0 -2.239517 6.496784 3.633177 48 1 0 -1.354679 7.415214 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430687 3.905885 5.599208 2.832128 0.000000 6 N 5.895804 5.203391 6.231910 3.088017 1.348193 7 N 7.617022 5.371826 5.632138 4.460022 2.190068 8 N 2.554162 5.259352 7.416520 2.774403 4.358382 9 N 9.345095 12.691299 13.177735 9.032532 10.149306 10 C 7.181373 5.875938 6.198247 4.045359 2.079052 11 C 6.595166 4.062776 5.212989 3.771586 1.346074 12 C 4.082156 3.014662 5.819409 2.420245 1.442685 13 C 4.030378 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841294 15 C 3.714197 3.809621 5.599396 2.948154 5.045916 16 C 1.736539 4.218831 7.161216 2.936510 4.250642 17 C 1.714008 6.320668 9.527834 4.987852 5.903046 18 C 2.541483 6.340433 8.785208 4.086974 5.318443 19 C 8.186117 11.573871 12.274898 7.997624 9.148226 20 C 3.980877 7.626934 9.489135 4.766859 6.027179 21 C 4.697982 8.715912 10.844388 6.089916 7.023096 22 C 6.071661 9.943282 11.644663 6.977584 7.933001 23 C 6.761598 10.213894 11.231658 6.782811 7.978632 24 C 6.292321 9.306450 9.928605 5.624375 7.115353 25 C 4.977392 7.985393 8.986801 4.485541 6.090963 26 C 5.255758 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642538 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939849 5.159406 30 C 6.910543 2.342822 3.606040 4.791377 4.727197 31 C 5.590319 1.354131 4.064713 3.680789 3.696746 32 H 7.958653 6.951024 6.861231 4.774661 3.120917 33 H 6.794829 3.464469 4.972732 4.250360 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190020 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827099 37 H 4.422244 8.722955 11.369970 6.590869 7.274489 38 H 6.770292 10.805742 12.693014 7.999789 8.783475 39 H 7.118045 9.749398 9.771606 5.811534 7.442772 40 H 4.918925 7.365173 7.976919 3.632636 5.589716 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860999 4.504017 2.591438 5.983624 6.128564 43 H 7.348245 2.553650 4.506439 5.760762 5.460250 44 H 4.157621 2.309339 6.128252 3.357542 2.073989 45 H 3.482603 3.832950 6.766295 2.730796 2.038835 46 H 4.209661 4.649941 5.476899 2.607621 5.160696 47 H 3.466771 4.391340 6.574080 3.932589 5.952672 48 H 4.608273 3.474729 4.879401 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407458 6.399606 0.000000 9 N 9.147784 11.213762 7.629165 0.000000 10 C 1.320563 1.357126 5.695747 9.899230 0.000000 11 C 2.202454 1.319406 5.645939 11.307606 2.083457 12 C 2.425765 3.598468 3.370367 10.045701 3.464658 13 C 3.299296 4.400739 2.971882 10.016486 4.284942 14 C 4.597965 5.887667 2.477622 10.048623 5.715033 15 C 5.727990 6.915275 3.170478 10.356407 6.766445 16 C 4.681945 6.409823 1.303353 8.889253 5.953008 17 C 5.983627 8.011752 2.305145 7.757165 7.300070 18 C 5.197029 7.331408 1.377311 6.860092 6.498362 19 C 8.210844 10.337974 6.484091 1.162016 9.048406 20 C 5.583647 7.822407 2.460840 5.391210 6.796491 21 C 6.493439 8.751351 3.730159 4.830020 7.663090 22 C 7.220333 9.469315 4.874546 3.508034 8.277813 23 C 7.151566 9.348829 5.086615 2.591457 8.110738 24 C 6.331553 8.480425 4.247784 3.510869 7.290650 25 C 5.495825 7.678286 2.867034 4.833140 6.592612 26 C 4.047793 4.375077 4.429344 11.356323 4.673515 27 C 4.426991 4.466428 5.190009 11.531334 4.796114 28 C 5.519055 5.054723 6.539373 12.847357 5.656067 29 C 6.211258 5.533486 7.210301 13.932699 6.339034 30 C 5.947877 5.455638 6.688420 13.798169 6.246258 31 C 4.934770 4.898436 5.362025 12.575458 5.464410 32 H 2.099310 2.149225 6.308752 9.585651 1.081598 33 H 3.231161 2.146963 6.147784 12.257593 3.143788 34 H 3.198252 4.959865 1.940038 8.170490 4.321220 35 H 5.080254 6.138089 3.321387 10.944605 6.141168 36 H 6.850764 8.902063 3.348495 7.711344 8.151822 37 H 6.858227 9.078409 4.070712 5.633921 8.056133 38 H 8.050591 10.283069 5.833966 3.487421 9.077137 39 H 6.597321 8.623258 4.888292 3.493156 7.431779 40 H 5.087865 7.157587 2.517929 5.648651 6.159808 41 H 4.208768 4.508566 4.934877 10.726439 4.582080 42 H 7.160695 6.261815 8.283993 14.935706 7.167743 43 H 6.743648 6.137924 7.447229 14.707751 7.019578 44 H 3.253563 3.964673 4.090116 10.980791 4.115315 45 H 2.502580 4.182253 2.757485 9.223705 3.735550 46 H 5.619885 6.927990 2.987937 9.629822 6.637205 47 H 6.623555 7.908476 3.466881 10.530169 7.726162 48 H 6.082402 6.931893 4.177891 11.320035 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200632 4.781521 4.814410 3.912116 4.671192 18 C 6.653076 4.379661 4.269475 3.668593 4.344504 19 C 10.345593 8.967808 8.932334 8.917769 9.256020 20 C 7.362034 5.360787 5.283602 4.931353 5.474614 21 C 8.355201 6.404911 6.529016 6.143687 6.764603 22 C 9.231548 7.485481 7.596215 7.341409 7.878847 23 C 9.227481 7.676948 7.631445 7.540366 7.927109 24 C 8.336172 6.830768 6.599274 6.595194 6.865322 25 C 7.360822 5.630826 5.342893 5.233303 5.556206 26 C 3.298548 2.513518 1.523521 2.534446 2.996441 27 C 3.697021 3.578312 2.531584 3.620624 3.664306 28 C 4.367190 4.718798 3.806458 4.768362 4.659543 29 C 4.692721 5.077796 4.349494 5.121801 5.099159 30 C 4.379333 4.391188 3.847979 4.419979 4.640408 31 C 3.689188 3.108520 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212156 6.616901 7.616001 33 H 1.081251 2.861439 3.567828 4.866346 5.897130 34 H 4.331517 2.644312 1.922165 2.491939 3.088018 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121476 5.739905 5.873736 4.948482 5.670684 37 H 8.602655 6.557124 6.819672 6.309588 7.042945 38 H 10.072273 8.348268 8.559036 8.273620 8.858616 39 H 8.581163 7.288087 6.941284 7.071720 7.207639 40 H 6.804927 5.139596 4.623199 4.606745 4.782819 41 H 3.967115 3.815767 2.721549 3.861045 3.816140 42 H 5.525352 6.125503 5.433292 6.173158 6.064324 43 H 5.038022 5.072265 4.697019 5.094320 5.353673 44 H 2.734469 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170090 46 H 6.042066 4.213963 2.776885 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556594 10.540036 7.376696 28 C 6.125651 8.527965 7.909056 11.876580 8.756630 29 C 6.573433 8.982761 8.551637 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737009 9.094014 31 C 4.524782 6.846640 6.606909 11.493846 7.764301 32 H 6.732515 7.888363 6.999165 8.828276 7.084305 33 H 5.726785 7.628271 7.211461 11.266662 8.067329 34 H 2.451105 4.200380 3.185384 7.108882 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826415 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280208 9.778169 6.913799 42 H 7.638218 10.049854 9.628576 13.940963 10.620976 43 H 6.510788 8.766358 8.659655 13.628462 9.868002 44 H 3.388296 5.143696 5.011399 9.887130 6.131575 45 H 2.546026 3.913077 3.528334 8.131802 4.476685 46 H 2.764294 4.797989 4.187317 8.566607 5.081691 47 H 2.690425 4.481704 4.391623 9.421611 5.574943 48 H 3.434131 5.704594 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037585 9.080592 9.038036 7.930076 6.717736 27 C 8.707716 9.617743 9.376168 8.155218 7.068203 28 C 10.090585 11.001331 10.736289 9.493959 8.430769 29 C 10.847241 11.857688 11.719391 10.532009 9.387530 30 C 10.325613 11.435607 11.459814 10.366942 9.134069 31 C 8.970760 10.104154 10.188848 9.147721 7.883564 32 H 7.856336 8.302383 8.032877 7.270441 6.765290 33 H 9.090388 10.050045 10.099619 9.188426 8.134035 34 H 5.120938 6.012337 5.856930 4.738847 3.549845 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143868 1.084241 41 H 8.262528 9.057896 8.684979 7.412184 6.426468 42 H 11.924941 12.924534 12.757693 11.549922 10.427127 43 H 11.052790 12.215029 12.322643 11.275981 10.010511 44 H 7.097328 8.255500 8.567670 7.788509 6.551807 45 H 5.418670 6.521378 6.821673 6.100879 4.908261 46 H 6.437714 7.422971 7.300829 6.143219 4.914335 47 H 6.771950 7.925526 8.078726 7.113218 5.803295 48 H 7.827887 8.929389 8.929055 7.816106 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649024 5.638957 6.474503 7.246081 7.254664 33 H 3.121895 3.604837 4.014657 4.035528 3.598855 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758629 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203339 37 H 8.338200 9.149154 10.518437 11.160971 10.515005 38 H 10.059364 10.641790 12.027380 12.854184 12.386064 39 H 8.155180 8.195980 9.481326 10.612277 10.588819 40 H 5.897016 6.131505 7.471962 8.478067 8.316535 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910842 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320588 3.653296 4.737914 5.443990 5.226287 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188238 3.928231 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951919 4.910502 0.000000 35 H 2.824019 7.117039 4.795807 3.492953 0.000000 36 H 7.843565 8.688678 8.556257 5.241774 5.201964 37 H 9.137463 8.315045 9.275387 5.649685 6.813018 38 H 11.038929 9.057734 10.895992 7.036235 8.940047 39 H 9.446167 7.324292 9.455434 5.024268 8.080826 40 H 7.124833 6.403606 7.536377 2.762107 5.623172 41 H 3.368415 5.283105 4.149047 3.165933 4.518271 42 H 3.389596 8.032544 4.802516 6.928985 6.056087 43 H 2.135099 8.047853 4.126000 6.554353 4.566535 44 H 2.794039 5.150831 2.702167 3.633597 2.572182 45 H 4.099030 4.582082 3.798090 2.546473 3.019072 46 H 4.247934 7.379907 6.214293 2.662282 3.061599 47 H 4.429265 8.570764 6.827306 3.900318 2.516912 48 H 3.068388 7.874455 5.718105 3.756726 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309171 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815011 10.103610 7.350928 5.444954 42 H 11.085362 12.244281 13.926215 11.589064 9.497634 43 H 9.711221 11.158551 13.134040 11.550464 9.235059 44 H 6.035326 7.109058 9.065063 8.302776 6.104997 45 H 4.819063 5.519135 7.341687 6.673131 4.592464 46 H 5.809595 6.874468 8.449168 6.369735 4.033448 47 H 5.372400 6.959700 8.856052 7.531672 5.145059 48 H 6.701140 8.108012 9.919668 8.081801 5.695759 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514082 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492372 6.400434 6.061854 4.762900 4.395575 47 H 4.894385 6.878346 5.989842 4.918711 4.817703 48 H 3.550518 5.137170 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210874301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2747. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3498 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1155. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000076 -0.000001095 -0.000000760 2 9 -0.000000055 -0.000000200 -0.000000173 3 9 0.000000924 0.000001387 0.000000580 4 8 0.000000277 0.000000454 0.000000020 5 7 -0.000000899 0.000000357 0.000000917 6 7 -0.000000669 0.000000230 0.000000339 7 7 -0.000000764 0.000000882 0.000001230 8 7 0.000000042 -0.000000383 -0.000000439 9 7 -0.000000277 -0.000000136 0.000000065 10 6 -0.000000934 0.000000831 0.000001229 11 6 -0.000000580 0.000000139 0.000000641 12 6 -0.000000384 0.000000048 0.000000237 13 6 0.000000112 0.000000092 0.000000035 14 6 0.000000295 -0.000000313 -0.000000391 15 6 0.000000781 -0.000000142 -0.000000550 16 6 0.000000081 -0.000000512 -0.000000441 17 6 -0.000000267 -0.000001055 -0.000000742 18 6 -0.000000088 -0.000000635 -0.000000461 19 6 -0.000000406 0.000000020 -0.000000209 20 6 -0.000000111 -0.000000555 -0.000000408 21 6 -0.000000380 -0.000000870 -0.000000337 22 6 -0.000000286 -0.000000802 -0.000000383 23 6 -0.000000125 -0.000000397 -0.000000065 24 6 0.000000055 -0.000000046 0.000000157 25 6 0.000000137 -0.000000142 -0.000000182 26 6 0.000000304 0.000000311 0.000000120 27 6 0.000000509 0.000000757 0.000000349 28 6 0.000000730 0.000001001 0.000000315 29 6 0.000000627 0.000000800 0.000000323 30 6 0.000000362 0.000000409 0.000000158 31 6 0.000000236 0.000000214 -0.000000020 32 1 -0.000001022 0.000000871 0.000001272 33 1 -0.000000673 0.000000461 0.000000691 34 1 0.000000128 0.000000139 0.000000116 35 1 0.000000181 -0.000000446 -0.000000473 36 1 -0.000000388 -0.000001335 -0.000000878 37 1 -0.000000639 -0.000001149 -0.000000562 38 1 -0.000000680 -0.000000934 -0.000000418 39 1 0.000000228 0.000000322 0.000000066 40 1 0.000000327 0.000000081 -0.000000131 41 1 0.000000609 0.000000881 0.000000395 42 1 0.000000769 0.000001012 0.000000377 43 1 0.000000314 0.000000267 0.000000036 44 1 -0.000000568 -0.000000245 0.000000149 45 1 -0.000000551 -0.000000272 0.000000087 46 1 0.000000923 0.000000084 -0.000000484 47 1 0.000000930 -0.000000409 -0.000000865 48 1 0.000000938 0.000000021 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000057 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= 6.18D-11 DEPred=-1.01D-11 R=-6.15D+00 Trust test=-6.15D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.47192653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 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1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 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-3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D85 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D87 -3.11563 0.00000 0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 -0.00000 0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D92 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13847 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12462 -0.00000 0.00000 0.00000 0.00000 -3.12461 D102 0.01295 -0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.237024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961781 7.972959 6.685675 2 9 0 -2.018488 10.802737 2.800189 3 9 0 2.366567 9.395200 -0.054849 4 8 0 1.083370 8.432577 4.455565 5 7 0 1.115343 11.190443 5.099050 6 7 0 2.097022 10.918145 5.982104 7 7 0 2.730079 12.575616 4.579124 8 7 0 -0.484686 7.382131 6.489051 9 7 0 3.758523 4.215886 11.982159 10 6 0 3.039226 11.773519 5.629294 11 6 0 1.511174 12.175268 4.271189 12 6 0 -0.112700 10.433350 5.106643 13 6 0 -0.057036 9.194296 4.172751 14 6 0 -1.349045 8.335063 4.371643 15 6 0 -1.352191 7.108876 3.451828 16 6 0 -1.469130 7.889817 5.802134 17 6 0 -2.181901 7.279894 8.045554 18 6 0 -0.861545 7.036549 7.767932 19 6 0 2.977810 4.698307 11.269391 20 6 0 0.125554 6.445502 8.681325 21 6 0 -0.111923 6.374136 10.061042 22 6 0 0.817362 5.800535 10.912224 23 6 0 2.015288 5.290125 10.393831 24 6 0 2.267888 5.364780 9.018336 25 6 0 1.329348 5.937698 8.175098 26 6 0 0.056482 9.651383 2.723854 27 6 0 1.173924 9.306739 1.963450 28 6 0 1.281475 9.742292 0.651784 29 6 0 0.308407 10.522347 0.047121 30 6 0 -0.810995 10.873873 0.793771 31 6 0 -0.916157 10.437341 2.103753 32 1 0 3.982978 11.823840 6.155272 33 1 0 0.886173 12.564604 3.479422 34 1 0 0.931531 8.013624 5.323169 35 1 0 -2.212463 8.963242 4.133955 36 1 0 -2.731955 7.071845 8.951960 37 1 0 -1.024062 6.787013 10.479750 38 1 0 0.627602 5.751928 11.979085 39 1 0 3.196246 4.971262 8.618322 40 1 0 1.519986 5.990437 7.109052 41 1 0 1.954603 8.701569 2.407150 42 1 0 0.428273 10.844585 -0.981052 43 1 0 -1.604693 11.481732 0.373489 44 1 0 -0.937371 11.088964 4.820664 45 1 0 -0.265807 10.108335 6.137468 46 1 0 -0.463426 6.500627 3.634176 47 1 0 -2.239535 6.496795 3.633187 48 1 0 -1.354705 7.415225 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898413 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641971 4.240219 4.787178 0.000000 5 N 5.430702 3.905890 5.599208 2.832123 0.000000 6 N 5.895814 5.203395 6.231919 3.088018 1.348193 7 N 7.617039 5.371834 5.632130 4.460010 2.190068 8 N 2.554161 5.259354 7.416517 2.774401 4.358376 9 N 9.345096 12.691298 13.177723 9.032527 10.149287 10 C 7.181384 5.875945 6.198254 4.045356 2.079053 11 C 6.595185 4.062782 5.212972 3.771571 1.346074 12 C 4.082172 3.014665 5.819409 2.420244 1.442685 13 C 4.030384 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001173 5.875669 2.435816 3.841293 15 C 3.714187 3.809619 5.599395 2.948157 5.045915 16 C 1.736538 4.218836 7.161215 2.936510 4.250642 17 C 1.714008 6.320679 9.527833 4.987855 5.903058 18 C 2.541483 6.340439 8.785206 4.086975 5.318445 19 C 8.186119 11.573869 12.274887 7.997618 9.148209 20 C 3.980877 7.626938 9.489131 4.766857 6.027175 21 C 4.697981 8.715933 10.844399 6.089932 7.023130 22 C 6.071661 9.943299 11.644670 6.977596 7.933026 23 C 6.761600 10.213894 11.231650 6.782807 7.978619 24 C 6.292324 9.306436 9.928580 5.624352 7.115301 25 C 4.977395 7.985378 8.986777 4.485515 6.090911 26 C 5.255763 2.374225 3.622611 2.353468 3.021828 27 C 6.417354 3.623484 2.346008 2.642536 3.658382 28 C 7.585750 4.077983 1.340607 4.027822 4.680056 29 C 7.827127 3.615584 2.348804 4.939847 5.159408 30 C 6.910551 2.342822 3.606040 4.791376 4.727200 31 C 5.590328 1.354131 4.064713 3.680789 3.696749 32 H 7.958662 6.951031 6.861245 4.774662 3.120918 33 H 6.794852 3.464475 4.972701 4.250340 2.136359 34 H 4.125041 4.779874 5.735081 0.975353 3.190015 35 H 2.837854 2.280417 6.220947 3.353738 4.118996 36 H 2.449669 7.229999 10.607333 6.051931 6.827113 37 H 4.422243 8.722992 11.369995 6.590900 7.274558 38 H 6.770291 10.805767 12.693029 7.999810 8.783520 39 H 7.118048 9.749371 9.771566 5.811496 7.442691 40 H 4.918931 7.365143 7.976878 3.632585 5.589625 41 H 6.558009 4.511634 2.590806 2.242188 3.761008 42 H 8.861005 4.504017 2.591438 5.983622 6.128566 43 H 7.348256 2.553651 4.506439 5.760761 5.460254 44 H 4.157642 2.309342 6.128252 3.357542 2.073990 45 H 3.482620 3.832951 6.766294 2.730795 2.038834 46 H 4.209654 4.649936 5.476889 2.607621 5.160692 47 H 3.466754 4.391342 6.574081 3.932589 5.952671 48 H 4.608263 3.474723 4.879406 3.345553 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407449 6.399596 0.000000 9 N 9.147761 11.213729 7.629165 0.000000 10 C 1.320563 1.357126 5.695737 9.899196 0.000000 11 C 2.202454 1.319406 5.645930 11.307581 2.083457 12 C 2.425764 3.598468 3.370365 10.045693 3.464658 13 C 3.299299 4.400735 2.971881 10.016482 4.284943 14 C 4.597964 5.887664 2.477623 10.048623 5.715032 15 C 5.727992 6.915271 3.170482 10.356415 6.766446 16 C 4.681944 6.409822 1.303353 8.889253 5.953006 17 C 5.983634 8.011763 2.305145 7.757167 7.300078 18 C 5.197027 7.331407 1.377311 6.860092 6.498359 19 C 8.210821 10.337942 6.484091 1.162016 9.048375 20 C 5.583638 7.822398 2.460840 5.391210 6.796480 21 C 6.493473 8.751386 3.730164 4.830019 7.663123 22 C 7.220357 9.469339 4.874549 3.508034 8.277836 23 C 7.151547 9.348803 5.086616 2.591456 8.110712 24 C 6.331490 8.480353 4.247781 3.510868 7.290576 25 C 5.495762 7.678218 2.867029 4.833140 6.592541 26 C 4.047799 4.375075 4.429343 11.356317 4.673521 27 C 4.426998 4.466422 5.190006 11.531325 4.796120 28 C 5.519063 5.054718 6.539371 12.847347 5.656075 29 C 6.211266 5.533485 7.210300 13.932691 6.339043 30 C 5.947883 5.455642 6.688420 13.798163 6.246267 31 C 4.934776 4.898439 5.362025 12.575453 5.464417 32 H 2.099310 2.149225 6.308741 9.585612 1.081598 33 H 3.231160 2.146963 6.147776 12.257570 3.143788 34 H 3.198250 4.959854 1.940035 8.170486 4.321215 35 H 5.080252 6.138089 3.321386 10.944604 6.141167 36 H 6.850773 8.902079 3.348495 7.711349 8.151832 37 H 6.858297 9.078485 4.070721 5.633919 8.056207 38 H 8.050638 10.283120 5.833971 3.487420 9.077187 39 H 6.597223 8.623145 4.888287 3.493157 7.431665 40 H 5.087758 7.157474 2.517920 5.648650 6.159692 41 H 4.208774 4.508555 4.934873 10.726429 4.582084 42 H 7.160703 6.261815 8.283992 14.935697 7.167752 43 H 6.743654 6.137930 7.447230 14.707746 7.019587 44 H 3.253562 3.964677 4.090116 10.980784 4.115315 45 H 2.502576 4.182253 2.757482 9.223698 3.735547 46 H 5.619886 6.927979 2.987945 9.629834 6.637202 47 H 6.623554 7.908472 3.466883 10.530175 7.726162 48 H 6.082409 6.931892 4.177896 11.320046 6.979333 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369742 1.552580 0.000000 14 C 4.789375 2.543930 1.564330 0.000000 15 C 5.876949 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965328 2.520033 1.502987 2.479412 17 C 7.200646 4.781534 4.814415 3.912116 4.671186 18 C 6.653077 4.379667 4.269477 3.668593 4.344504 19 C 10.345569 8.967800 8.932329 8.917769 9.256027 20 C 7.362028 5.360788 5.283602 4.931354 5.474618 21 C 8.355236 6.404942 6.529034 6.143693 6.764600 22 C 9.231573 7.485503 7.596228 7.341414 7.878846 23 C 9.227462 7.676943 7.631442 7.540367 7.927116 24 C 8.336112 6.830735 6.599254 6.595191 6.865337 25 C 7.360763 5.630791 5.342871 5.233299 5.556220 26 C 3.298540 2.513519 1.523521 2.534446 2.996440 27 C 3.697006 3.578311 2.531584 3.620624 3.664305 28 C 4.367176 4.718798 3.806458 4.768363 4.659542 29 C 4.692712 5.077796 4.349494 5.121802 5.099157 30 C 4.379330 4.391189 3.847979 4.419980 4.640406 31 C 3.689187 3.108521 2.562031 3.122545 3.617473 32 H 3.127793 4.450581 5.212159 6.616900 7.616004 33 H 1.081251 2.861440 3.567817 4.866341 5.897118 34 H 4.331504 2.644310 1.922164 2.491938 3.088021 35 H 4.919493 2.741595 2.168124 1.093890 2.155004 36 H 8.121495 5.739919 5.873741 4.948481 5.670677 37 H 8.602729 6.557182 6.819706 6.309600 7.042937 38 H 10.072321 8.348306 8.559058 8.273627 8.858611 39 H 8.581068 7.288033 6.941251 7.071712 7.207658 40 H 6.804827 5.139531 4.623156 4.606736 4.782844 41 H 3.967096 3.815766 2.721547 3.861043 3.816139 42 H 5.525344 6.125503 5.433292 6.173160 6.064322 43 H 5.038023 5.072267 4.697020 5.094322 5.353671 44 H 2.734475 1.091648 2.187361 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170090 46 H 6.042051 4.213962 2.776882 2.166411 1.092301 47 H 6.835197 4.710728 3.511545 2.171985 1.093121 48 H 5.861897 4.238157 2.825152 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027771 2.501814 3.716848 1.401822 22 C 5.975463 4.404756 3.772668 2.451532 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941112 3.761870 2.452636 2.423041 25 C 4.156104 3.761269 2.484606 3.718625 1.401161 26 C 3.860883 6.241379 5.755246 10.300161 6.765642 27 C 4.871231 7.236135 6.556593 10.540028 7.376693 28 C 6.125651 8.527966 7.909055 11.876571 8.756627 29 C 6.573434 8.982765 8.551638 12.922249 9.550057 30 C 5.866978 8.208802 7.960310 12.737004 9.094015 31 C 4.524785 6.846647 6.606913 11.493842 7.764303 32 H 6.732512 7.888367 6.999159 8.828239 7.084291 33 H 5.726786 7.628289 7.211465 11.266640 8.067326 34 H 2.451104 4.200381 3.185383 7.108878 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603452 2.937840 37 H 4.826423 2.740226 2.728120 4.582707 2.161615 38 H 6.864515 5.069581 4.647754 2.671565 3.407098 39 H 6.181797 5.880673 4.631872 2.674021 3.406832 40 H 3.774982 4.030348 2.683312 4.593830 2.150249 41 H 4.889459 7.136065 6.280205 9.778158 6.913793 42 H 7.638220 10.049857 9.628577 13.940955 10.620975 43 H 6.510792 8.766366 8.659660 13.628458 9.868004 44 H 3.388302 5.143712 5.011407 9.887124 6.131578 45 H 2.546028 3.913092 3.528341 8.131795 4.476686 46 H 2.764296 4.797986 4.187321 8.566620 5.081698 47 H 2.690421 4.481690 4.391618 9.421617 5.574942 48 H 3.434131 5.704588 5.400961 10.235592 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787388 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037601 9.080604 9.038033 7.930056 6.717715 27 C 8.707729 9.617752 9.376161 8.155195 7.068179 28 C 10.090598 11.001340 10.736282 9.493936 8.430746 29 C 10.847255 11.857698 11.719386 10.531988 9.387510 30 C 10.325630 11.435620 11.459811 10.366923 9.134050 31 C 8.970779 10.104168 10.188846 9.147703 7.883546 32 H 7.856368 8.302404 8.032846 7.270359 6.765213 33 H 9.090424 10.050070 10.099603 9.188371 8.133981 34 H 5.120953 6.012348 5.856926 4.738827 3.549820 35 H 6.800448 8.070160 8.399507 7.541860 6.166780 36 H 2.929407 4.249295 5.271606 5.283645 4.287655 37 H 1.085257 2.133311 3.389056 3.872391 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262538 9.057903 8.684970 7.412158 6.426441 42 H 11.924955 12.924544 12.757688 11.549900 10.427106 43 H 11.052808 12.215043 12.322642 11.275963 10.010494 44 H 7.097360 8.255523 8.567666 7.788479 6.551777 45 H 5.418704 6.521403 6.821669 6.100846 4.908225 46 H 6.437714 7.422973 7.300841 6.143240 4.914356 47 H 6.771935 7.925514 8.078730 7.113238 5.803316 48 H 7.827886 8.929391 8.929064 7.816121 6.534961 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649032 5.638967 6.474515 7.246093 7.254675 33 H 3.121878 3.604810 4.014629 4.035507 3.598843 34 H 3.194433 3.608131 4.993255 5.875258 5.633194 35 H 2.758630 4.036917 4.994000 5.048545 4.095297 36 H 7.295115 8.312034 9.598533 10.022272 9.203345 37 H 8.338232 9.149182 10.518465 11.161002 10.515038 38 H 10.059385 10.641808 12.027398 12.854204 12.386086 39 H 8.155146 8.195942 9.481288 10.612241 10.588787 40 H 5.896976 6.131463 7.471922 8.478031 8.316501 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320581 3.653287 4.737904 5.443980 5.226278 47 H 4.006247 4.726046 5.640880 5.962965 5.409420 48 H 2.663621 3.188242 3.928235 4.239075 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506820 0.000000 33 H 3.109035 4.159219 0.000000 34 H 4.433170 4.951916 4.910486 0.000000 35 H 2.824022 7.117038 4.795807 3.492951 0.000000 36 H 7.843572 8.688685 8.556280 5.241775 5.201964 37 H 9.137498 8.315118 9.275459 5.649713 6.813031 38 H 11.038952 9.057785 10.896040 7.036253 8.940054 39 H 9.446136 7.324164 9.455346 5.024235 8.080816 40 H 7.124799 6.403484 7.536285 2.762054 5.623162 41 H 3.368415 5.283114 4.149017 3.165930 4.518271 42 H 3.389596 8.032558 4.802495 6.928983 6.056091 43 H 2.135099 8.047864 4.125996 6.554352 4.566539 44 H 2.794041 5.150831 2.702177 3.633597 2.572182 45 H 4.099031 4.582079 3.798094 2.546472 3.019068 46 H 4.247927 7.379907 6.214272 2.662285 3.061599 47 H 4.429267 8.570764 6.827298 3.900317 2.516916 48 H 3.068385 7.874464 5.718092 3.756733 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309149 0.000000 38 H 4.710869 2.459146 0.000000 39 H 6.298201 4.957103 4.301407 0.000000 40 H 4.758651 4.297479 4.956860 2.475169 0.000000 41 H 8.213061 8.815036 10.103626 7.350886 5.444907 42 H 11.085366 12.244311 13.926235 11.589028 9.497598 43 H 9.711230 11.158585 13.134064 11.550433 9.235028 44 H 6.035344 7.109117 9.065102 8.302727 6.104940 45 H 4.819080 5.519198 7.341727 6.673078 4.592397 46 H 5.809591 6.874462 8.449166 6.369762 4.033483 47 H 5.372384 6.959672 8.856033 7.531703 5.145099 48 H 6.701132 8.108008 9.919666 8.081821 5.695781 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514084 0.000000 45 H 4.563385 7.190071 6.074725 1.773867 0.000000 46 H 3.492364 6.400424 6.061846 4.762900 4.395576 47 H 4.894384 6.878348 5.989845 4.918714 4.817702 48 H 3.550524 5.137170 4.551637 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214474536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000024 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2788 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000136 -0.000001014 -0.000000820 2 9 -0.000000003 -0.000000230 -0.000000115 3 9 0.000000974 0.000001372 0.000000551 4 8 0.000000187 0.000000185 0.000000332 5 7 -0.000000346 0.000000094 0.000000086 6 7 -0.000000822 0.000000643 0.000001310 7 7 -0.000001039 0.000000637 0.000001033 8 7 0.000000164 -0.000000348 -0.000000272 9 7 -0.000000198 -0.000000052 0.000000101 10 6 -0.000000810 0.000000480 0.000000817 11 6 -0.000000793 0.000000958 0.000001082 12 6 -0.000000503 -0.000000252 0.000000141 13 6 0.000000071 0.000000129 0.000000010 14 6 0.000000269 -0.000000217 -0.000000373 15 6 0.000000836 -0.000000133 -0.000000614 16 6 0.000000082 -0.000000552 -0.000000553 17 6 -0.000000209 -0.000001069 -0.000000700 18 6 -0.000000152 -0.000000708 -0.000000493 19 6 -0.000000158 -0.000000393 0.000000084 20 6 -0.000000169 -0.000000541 -0.000000304 21 6 -0.000000472 -0.000000770 -0.000000482 22 6 -0.000000563 -0.000000631 -0.000000252 23 6 -0.000000214 -0.000000242 -0.000000161 24 6 0.000000085 -0.000000022 -0.000000276 25 6 0.000000121 -0.000000195 -0.000000194 26 6 0.000000250 0.000000395 0.000000108 27 6 0.000000585 0.000000755 0.000000220 28 6 0.000000657 0.000000974 0.000000479 29 6 0.000000624 0.000000853 0.000000276 30 6 0.000000415 0.000000411 0.000000043 31 6 0.000000177 0.000000142 0.000000091 32 1 -0.000001036 0.000000837 0.000001286 33 1 -0.000000613 0.000000432 0.000000782 34 1 0.000000222 0.000000240 -0.000000046 35 1 0.000000148 -0.000000501 -0.000000482 36 1 -0.000000318 -0.000001359 -0.000000877 37 1 -0.000000591 -0.000001101 -0.000000559 38 1 -0.000000656 -0.000000903 -0.000000310 39 1 0.000000291 0.000000230 0.000000056 40 1 0.000000293 0.000000052 -0.000000150 41 1 0.000000603 0.000000912 0.000000344 42 1 0.000000752 0.000001009 0.000000382 43 1 0.000000295 0.000000269 0.000000048 44 1 -0.000000501 -0.000000219 0.000000075 45 1 -0.000000584 -0.000000250 0.000000155 46 1 0.000000920 0.000000049 -0.000000475 47 1 0.000000913 -0.000000385 -0.000000851 48 1 0.000000953 0.000000027 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001372 RMS 0.000000567 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 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -1.82D-11 DEPred=-2.24D-11 R= 8.13D-01 Trust test= 8.13D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-8.03784874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 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0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14352 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00001 0.00001 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00363 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00001 0.00001 -0.00517 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.419082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972965 6.685673 2 9 0 -2.018490 10.802727 2.800189 3 9 0 2.366575 9.395218 -0.054847 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115332 11.190450 5.099052 6 7 0 2.097017 10.918153 5.982101 7 7 0 2.730052 12.575643 4.579133 8 7 0 -0.484681 7.382122 6.489047 9 7 0 3.758511 4.215867 11.982160 10 6 0 3.039212 11.773536 5.629292 11 6 0 1.511148 12.175290 4.271204 12 6 0 -0.112705 10.433346 5.106643 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349037 8.335054 4.371638 15 6 0 -1.352172 7.108866 3.451824 16 6 0 -1.469124 7.889810 5.802129 17 6 0 -2.181894 7.279902 8.045554 18 6 0 -0.861540 7.036549 7.767930 19 6 0 2.977800 4.698289 11.269392 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111898 6.374187 10.061047 22 6 0 0.817383 5.800581 10.912230 23 6 0 2.015281 5.290113 10.393831 24 6 0 2.267859 5.364715 9.018328 25 6 0 1.329323 5.937639 8.175090 26 6 0 0.056487 9.651384 2.723854 27 6 0 1.173931 9.306747 1.963451 28 6 0 1.281480 9.742303 0.651785 29 6 0 0.308409 10.522353 0.047122 30 6 0 -0.810996 10.873871 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982968 11.823859 6.155265 33 1 0 0.886139 12.564630 3.479445 34 1 0 0.931540 8.013625 5.323169 35 1 0 -2.212458 8.963228 4.133946 36 1 0 -2.731946 7.071857 8.951962 37 1 0 -1.024015 6.787111 10.479758 38 1 0 0.627642 5.752015 11.979097 39 1 0 3.196197 4.971152 8.618310 40 1 0 1.519943 5.990339 7.109038 41 1 0 1.954614 8.701581 2.407150 42 1 0 0.428274 10.844593 -0.981050 43 1 0 -1.604697 11.481727 0.373491 44 1 0 -0.937380 11.088955 4.820663 45 1 0 -0.265811 10.108330 6.137468 46 1 0 -0.463408 6.500618 3.634180 47 1 0 -2.239518 6.496784 3.633176 48 1 0 -1.354678 7.415215 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430687 3.905885 5.599210 2.832128 0.000000 6 N 5.895804 5.203391 6.231913 3.088018 1.348193 7 N 7.617023 5.371827 5.632140 4.460021 2.190068 8 N 2.554162 5.259351 7.416520 2.774403 4.358382 9 N 9.345095 12.691299 13.177736 9.032532 10.149304 10 C 7.181373 5.875938 6.198249 4.045358 2.079052 11 C 6.595167 4.062776 5.212991 3.771587 1.346074 12 C 4.082156 3.014662 5.819409 2.420245 1.442685 13 C 4.030378 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841294 15 C 3.714197 3.809621 5.599395 2.948154 5.045916 16 C 1.736539 4.218831 7.161216 2.936510 4.250642 17 C 1.714008 6.320668 9.527834 4.987852 5.903046 18 C 2.541483 6.340432 8.785209 4.086974 5.318442 19 C 8.186117 11.573870 12.274899 7.997624 9.148225 20 C 3.980877 7.626933 9.489136 4.766859 6.027179 21 C 4.697982 8.715912 10.844389 6.089916 7.023096 22 C 6.071661 9.943282 11.644664 6.977584 7.933001 23 C 6.761598 10.213893 11.231659 6.782811 7.978631 24 C 6.292321 9.306450 9.928606 5.624374 7.115351 25 C 4.977392 7.985392 8.986802 4.485540 6.090962 26 C 5.255758 2.374225 3.622611 2.353469 3.021828 27 C 6.417352 3.623484 2.346008 2.642538 3.658383 28 C 7.585747 4.077983 1.340607 4.027825 4.680056 29 C 7.827121 3.615584 2.348804 4.939849 5.159407 30 C 6.910543 2.342822 3.606040 4.791377 4.727198 31 C 5.590319 1.354131 4.064713 3.680789 3.696747 32 H 7.958652 6.951024 6.861233 4.774661 3.120917 33 H 6.794830 3.464471 4.972734 4.250360 2.136359 34 H 4.125040 4.779874 5.735084 0.975352 3.190020 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827098 37 H 4.422244 8.722954 11.369971 6.590870 7.274489 38 H 6.770292 10.805741 12.693015 7.999789 8.783474 39 H 7.118045 9.749397 9.771606 5.811533 7.442771 40 H 4.918925 7.365172 7.976919 3.632636 5.589714 41 H 6.558010 4.511634 2.590805 2.242192 3.761011 42 H 8.860999 4.504017 2.591438 5.983624 6.128565 43 H 7.348245 2.553650 4.506439 5.760762 5.460250 44 H 4.157622 2.309338 6.128251 3.357542 2.073989 45 H 3.482603 3.832949 6.766295 2.730796 2.038835 46 H 4.209661 4.649942 5.476899 2.607621 5.160697 47 H 3.466771 4.391340 6.574079 3.932589 5.952672 48 H 4.608273 3.474729 4.879400 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407457 6.399605 0.000000 9 N 9.147783 11.213760 7.629164 0.000000 10 C 1.320563 1.357126 5.695746 9.899227 0.000000 11 C 2.202454 1.319406 5.645939 11.307605 2.083457 12 C 2.425765 3.598468 3.370367 10.045701 3.464658 13 C 3.299297 4.400739 2.971882 10.016486 4.284942 14 C 4.597965 5.887667 2.477622 10.048622 5.715032 15 C 5.727990 6.915275 3.170478 10.356407 6.766445 16 C 4.681945 6.409823 1.303353 8.889253 5.953007 17 C 5.983626 8.011751 2.305145 7.757165 7.300070 18 C 5.197028 7.331407 1.377311 6.860092 6.498361 19 C 8.210843 10.337972 6.484091 1.162016 9.048404 20 C 5.583646 7.822406 2.460840 5.391210 6.796490 21 C 6.493438 8.751350 3.730159 4.830020 7.663088 22 C 7.220332 9.469314 4.874546 3.508034 8.277811 23 C 7.151565 9.348827 5.086615 2.591456 8.110736 24 C 6.331551 8.480422 4.247784 3.510868 7.290647 25 C 5.495823 7.678284 2.867034 4.833140 6.592610 26 C 4.047794 4.375077 4.429344 11.356323 4.673516 27 C 4.426993 4.466429 5.190009 11.531334 4.796115 28 C 5.519057 5.054725 6.539374 12.847357 5.656069 29 C 6.211260 5.533487 7.210301 13.932700 6.339036 30 C 5.947878 5.455640 6.688419 13.798169 6.246260 31 C 4.934771 4.898437 5.362025 12.575457 5.464411 32 H 2.099310 2.149225 6.308750 9.585648 1.081598 33 H 3.231160 2.146963 6.147784 12.257591 3.143788 34 H 3.198252 4.959864 1.940038 8.170490 4.321219 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850763 8.902063 3.348495 7.711344 8.151822 37 H 6.858227 9.078409 4.070712 5.633921 8.056133 38 H 8.050590 10.283068 5.833966 3.487421 9.077136 39 H 6.597319 8.623255 4.888292 3.493156 7.431776 40 H 5.087863 7.157585 2.517929 5.648651 6.159805 41 H 4.208770 4.508567 4.934878 10.726440 4.582081 42 H 7.160697 6.261817 8.283993 14.935706 7.167745 43 H 6.743649 6.137925 7.447229 14.707751 7.019580 44 H 3.253563 3.964674 4.090116 10.980791 4.115315 45 H 2.502580 4.182253 2.757485 9.223705 3.735550 46 H 5.619886 6.927990 2.987937 9.629822 6.637205 47 H 6.623555 7.908475 3.466882 10.530170 7.726162 48 H 6.082402 6.931893 4.177891 11.320036 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965324 2.520032 1.502987 2.479412 17 C 7.200632 4.781521 4.814410 3.912116 4.671192 18 C 6.653075 4.379661 4.269475 3.668593 4.344504 19 C 10.345591 8.967807 8.932334 8.917769 9.256020 20 C 7.362033 5.360787 5.283602 4.931353 5.474615 21 C 8.355200 6.404912 6.529016 6.143687 6.764603 22 C 9.231548 7.485481 7.596215 7.341409 7.878847 23 C 9.227480 7.676948 7.631445 7.540366 7.927109 24 C 8.336171 6.830767 6.599274 6.595194 6.865323 25 C 7.360821 5.630825 5.342893 5.233303 5.556206 26 C 3.298550 2.513518 1.523521 2.534445 2.996441 27 C 3.697023 3.578312 2.531584 3.620624 3.664306 28 C 4.367192 4.718798 3.806458 4.768362 4.659542 29 C 4.692723 5.077796 4.349494 5.121800 5.099159 30 C 4.379335 4.391188 3.847979 4.419978 4.640407 31 C 3.689190 3.108519 2.562030 3.122544 3.617475 32 H 3.127792 4.450581 5.212156 6.616900 7.616001 33 H 1.081251 2.861439 3.567829 4.866347 5.897131 34 H 4.331517 2.644311 1.922165 2.491939 3.088019 35 H 4.919495 2.741596 2.168124 1.093890 2.155003 36 H 8.121476 5.739905 5.873736 4.948482 5.670684 37 H 8.602655 6.557124 6.819673 6.309588 7.042945 38 H 10.072272 8.348269 8.559036 8.273620 8.858616 39 H 8.581162 7.288086 6.941284 7.071719 7.207639 40 H 6.804925 5.139595 4.623198 4.606745 4.782819 41 H 3.967117 3.815768 2.721549 3.861045 3.816139 42 H 5.525354 6.125503 5.433292 6.173158 6.064323 43 H 5.038024 5.072265 4.697019 5.094319 5.353673 44 H 2.734468 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042067 4.213963 2.776885 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556594 10.540037 7.376697 28 C 6.125651 8.527965 7.909056 11.876580 8.756630 29 C 6.573432 8.982761 8.551637 12.922256 9.550059 30 C 5.866976 8.208795 7.960307 12.737009 9.094014 31 C 4.524782 6.846640 6.606909 11.493846 7.764301 32 H 6.732514 7.888362 6.999164 8.828273 7.084304 33 H 5.726785 7.628271 7.211461 11.266661 8.067329 34 H 2.451106 4.200381 3.185384 7.108882 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826415 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280209 9.778169 6.913800 42 H 7.638218 10.049854 9.628576 13.940963 10.620976 43 H 6.510788 8.766358 8.659655 13.628462 9.868002 44 H 3.388297 5.143696 5.011400 9.887130 6.131575 45 H 2.546025 3.913077 3.528334 8.131802 4.476684 46 H 2.764294 4.797989 4.187317 8.566608 5.081691 47 H 2.690425 4.481704 4.391623 9.421612 5.574944 48 H 3.434131 5.704594 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037585 9.080592 9.038036 7.930076 6.717736 27 C 8.707717 9.617743 9.376168 8.155219 7.068203 28 C 10.090586 11.001332 10.736290 9.493959 8.430769 29 C 10.847241 11.857688 11.719391 10.532009 9.387530 30 C 10.325613 11.435607 11.459814 10.366942 9.134069 31 C 8.970760 10.104154 10.188848 9.147720 7.883564 32 H 7.856335 8.302381 8.032874 7.270438 6.765287 33 H 9.090388 10.050044 10.099619 9.188425 8.134034 34 H 5.120938 6.012337 5.856930 4.738847 3.549845 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262529 9.057897 8.684980 7.412185 6.426468 42 H 11.924941 12.924534 12.757694 11.549922 10.427127 43 H 11.052790 12.215028 12.322643 11.275980 10.010511 44 H 7.097329 8.255500 8.567670 7.788508 6.551807 45 H 5.418671 6.521378 6.821673 6.100879 4.908261 46 H 6.437714 7.422971 7.300829 6.143220 4.914335 47 H 6.771951 7.925526 8.078727 7.113219 5.803296 48 H 7.827887 8.929389 8.929055 7.816107 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649024 5.638958 6.474504 7.246083 7.254665 33 H 3.121897 3.604839 4.014659 4.035531 3.598857 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758628 4.036916 4.993997 5.048542 4.095293 36 H 7.295111 8.312034 9.598532 10.022268 9.203338 37 H 8.338201 9.149155 10.518438 11.160972 10.515005 38 H 10.059364 10.641791 12.027381 12.854184 12.386064 39 H 8.155180 8.195981 9.481326 10.612277 10.588819 40 H 5.897016 6.131505 7.471962 8.478067 8.316535 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711463 6.131350 5.425714 46 H 3.320589 3.653296 4.737914 5.443991 5.226287 47 H 4.006246 4.726045 5.640878 5.962962 5.409416 48 H 2.663619 3.188237 3.928230 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109046 4.159219 0.000000 34 H 4.433170 4.951917 4.910502 0.000000 35 H 2.824018 7.117039 4.795808 3.492953 0.000000 36 H 7.843565 8.688677 8.556258 5.241774 5.201964 37 H 9.137463 8.315044 9.275387 5.649685 6.813018 38 H 11.038929 9.057732 10.895991 7.036235 8.940047 39 H 9.446167 7.324288 9.455433 5.024268 8.080825 40 H 7.124833 6.403603 7.536376 2.762106 5.623172 41 H 3.368415 5.283106 4.149048 3.165933 4.518271 42 H 3.389596 8.032546 4.802518 6.928985 6.056086 43 H 2.135099 8.047854 4.126002 6.554353 4.566534 44 H 2.794039 5.150832 2.702167 3.633597 2.572182 45 H 4.099029 4.582082 3.798090 2.546473 3.019072 46 H 4.247934 7.379906 6.214294 2.662283 3.061599 47 H 4.429264 8.570763 6.827307 3.900319 2.516912 48 H 3.068388 7.874454 5.718106 3.756726 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309171 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956860 2.475171 0.000000 41 H 8.213064 8.815012 10.103611 7.350928 5.444955 42 H 11.085362 12.244281 13.926216 11.589064 9.497634 43 H 9.711221 11.158551 13.134040 11.550463 9.235059 44 H 6.035327 7.109059 9.065064 8.302776 6.104996 45 H 4.819063 5.519135 7.341687 6.673131 4.592463 46 H 5.809595 6.874467 8.449167 6.369735 4.033448 47 H 5.372400 6.959700 8.856053 7.531673 5.145060 48 H 6.701140 8.108013 9.919668 8.081801 5.695759 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190072 6.074723 1.773867 0.000000 46 H 3.492373 6.400434 6.061854 4.762901 4.395575 47 H 4.894385 6.878345 5.989841 4.918711 4.817703 48 H 3.550517 5.137169 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210635250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000024 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2199. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2448 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2199. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1100 308. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000060 -0.000001116 -0.000000718 2 9 -0.000000102 -0.000000186 -0.000000171 3 9 0.000000908 0.000001394 0.000000594 4 8 0.000000300 0.000000509 -0.000000053 5 7 -0.000001070 0.000000456 0.000001096 6 7 -0.000000563 0.000000032 0.000000179 7 7 -0.000000767 0.000000871 0.000001426 8 7 0.000000073 -0.000000407 -0.000000495 9 7 -0.000000337 -0.000000127 0.000000018 10 6 -0.000000941 0.000001018 0.000001195 11 6 -0.000000468 -0.000000007 0.000000442 12 6 -0.000000364 0.000000120 0.000000265 13 6 0.000000119 0.000000062 0.000000032 14 6 0.000000310 -0.000000331 -0.000000401 15 6 0.000000760 -0.000000130 -0.000000537 16 6 0.000000067 -0.000000495 -0.000000427 17 6 -0.000000309 -0.000001041 -0.000000760 18 6 -0.000000112 -0.000000616 -0.000000418 19 6 -0.000000187 -0.000000059 -0.000000029 20 6 -0.000000098 -0.000000566 -0.000000380 21 6 -0.000000389 -0.000000850 -0.000000386 22 6 -0.000000387 -0.000000761 -0.000000368 23 6 -0.000000207 -0.000000379 -0.000000101 24 6 0.000000078 -0.000000046 0.000000072 25 6 0.000000060 -0.000000102 -0.000000215 26 6 0.000000319 0.000000307 0.000000140 27 6 0.000000503 0.000000759 0.000000358 28 6 0.000000738 0.000001013 0.000000280 29 6 0.000000637 0.000000785 0.000000344 30 6 0.000000362 0.000000406 0.000000164 31 6 0.000000278 0.000000223 -0.000000063 32 1 -0.000001042 0.000000858 0.000001279 33 1 -0.000000706 0.000000463 0.000000663 34 1 0.000000111 0.000000113 0.000000153 35 1 0.000000177 -0.000000437 -0.000000472 36 1 -0.000000380 -0.000001328 -0.000000895 37 1 -0.000000617 -0.000001144 -0.000000557 38 1 -0.000000656 -0.000000932 -0.000000386 39 1 0.000000263 0.000000284 0.000000065 40 1 0.000000336 0.000000063 -0.000000138 41 1 0.000000615 0.000000873 0.000000409 42 1 0.000000769 0.000001011 0.000000380 43 1 0.000000310 0.000000268 0.000000035 44 1 -0.000000591 -0.000000245 0.000000154 45 1 -0.000000551 -0.000000276 0.000000108 46 1 0.000000935 0.000000083 -0.000000482 47 1 0.000000938 -0.000000408 -0.000000867 48 1 0.000000939 0.000000020 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001426 RMS 0.000000571 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 0.000000061 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= 6.23D-11 DEPred=-2.42D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-7.77321751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177672D-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 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.577195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972961 6.685675 2 9 0 -2.018489 10.802733 2.800188 3 9 0 2.366571 9.395207 -0.054847 4 8 0 1.083372 8.432577 4.455565 5 7 0 1.115339 11.190445 5.099050 6 7 0 2.097021 10.918146 5.982100 7 7 0 2.730068 12.575627 4.579127 8 7 0 -0.484685 7.382127 6.489050 9 7 0 3.758520 4.215879 11.982158 10 6 0 3.039221 11.773525 5.629293 11 6 0 1.511165 12.175274 4.271193 12 6 0 -0.112702 10.433348 5.106643 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349043 8.335060 4.371641 15 6 0 -1.352186 7.108873 3.451827 16 6 0 -1.469128 7.889814 5.802133 17 6 0 -2.181899 7.279896 8.045554 18 6 0 -0.861544 7.036549 7.767932 19 6 0 2.977807 4.698302 11.269391 20 6 0 0.125554 6.445501 8.681325 21 6 0 -0.111914 6.374154 10.061044 22 6 0 0.817370 5.800551 10.912226 23 6 0 2.015286 5.290122 10.393831 24 6 0 2.267878 5.364758 9.018333 25 6 0 1.329339 5.937677 8.175094 26 6 0 0.056484 9.651384 2.723855 27 6 0 1.173927 9.306742 1.963452 28 6 0 1.281478 9.742296 0.651785 29 6 0 0.308409 10.522350 0.047122 30 6 0 -0.810994 10.873873 0.793771 31 6 0 -0.916156 10.437340 2.103754 32 1 0 3.982974 11.823847 6.155269 33 1 0 0.886161 12.564611 3.479428 34 1 0 0.931534 8.013623 5.323169 35 1 0 -2.212462 8.963238 4.133952 36 1 0 -2.731952 7.071849 8.951961 37 1 0 -1.024045 6.787048 10.479753 38 1 0 0.627617 5.751959 11.979089 39 1 0 3.196229 4.971224 8.618317 40 1 0 1.519970 5.990403 7.109047 41 1 0 1.954607 8.701574 2.407151 42 1 0 0.428276 10.844588 -0.981050 43 1 0 -1.604693 11.481730 0.373490 44 1 0 -0.937375 11.088961 4.820665 45 1 0 -0.265808 10.108333 6.137468 46 1 0 -0.463420 6.500624 3.634177 47 1 0 -2.239530 6.496791 3.633184 48 1 0 -1.354697 7.415222 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641970 4.240219 4.787178 0.000000 5 N 5.430698 3.905889 5.599207 2.832125 0.000000 6 N 5.895812 5.203394 6.231912 3.088016 1.348193 7 N 7.617034 5.371831 5.632132 4.460015 2.190068 8 N 2.554161 5.259353 7.416517 2.774402 4.358378 9 N 9.345096 12.691298 13.177725 9.032528 10.149293 10 C 7.181381 5.875942 6.198250 4.045357 2.079053 11 C 6.595179 4.062779 5.212975 3.771575 1.346074 12 C 4.082167 3.014665 5.819408 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714190 3.809619 5.599396 2.948156 5.045915 16 C 1.736538 4.218834 7.161215 2.936511 4.250642 17 C 1.714008 6.320676 9.527833 4.987854 5.903055 18 C 2.541483 6.340437 8.785206 4.086975 5.318444 19 C 8.186118 11.573870 12.274888 7.997619 9.148214 20 C 3.980877 7.626937 9.489131 4.766857 6.027176 21 C 4.697982 8.715926 10.844394 6.089926 7.023118 22 C 6.071661 9.943293 11.644666 6.977591 7.933016 23 C 6.761599 10.213894 11.231651 6.782808 7.978622 24 C 6.292323 9.306441 9.928587 5.624359 7.115318 25 C 4.977393 7.985383 8.986784 4.485523 6.090928 26 C 5.255762 2.374225 3.622611 2.353468 3.021827 27 C 6.417354 3.623484 2.346008 2.642536 3.658381 28 C 7.585750 4.077983 1.340607 4.027822 4.680054 29 C 7.827126 3.615584 2.348804 4.939847 5.159406 30 C 6.910549 2.342822 3.606040 4.791376 4.727199 31 C 5.590326 1.354131 4.064713 3.680789 3.696748 32 H 7.958659 6.951029 6.861238 4.774662 3.120918 33 H 6.794845 3.464473 4.972709 4.250346 2.136359 34 H 4.125041 4.779874 5.735081 0.975353 3.190017 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229996 10.607333 6.051930 6.827108 37 H 4.422243 8.722979 11.369986 6.590889 7.274534 38 H 6.770292 10.805758 12.693022 7.999802 8.783503 39 H 7.118047 9.749380 9.771577 5.811508 7.442718 40 H 4.918929 7.365153 7.976891 3.632602 5.589655 41 H 6.558010 4.511634 2.590806 2.242189 3.761007 42 H 8.861003 4.504017 2.591438 5.983622 6.128564 43 H 7.348253 2.553650 4.506439 5.760761 5.460252 44 H 4.157635 2.309342 6.128252 3.357542 2.073989 45 H 3.482615 3.832952 6.766294 2.730795 2.038834 46 H 4.209657 4.649937 5.476892 2.607621 5.160693 47 H 3.466759 4.391341 6.574081 3.932589 5.952671 48 H 4.608266 3.474724 4.879405 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407452 6.399600 0.000000 9 N 9.147767 11.213740 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899207 0.000000 11 C 2.202454 1.319406 5.645933 11.307588 2.083457 12 C 2.425764 3.598468 3.370366 10.045695 3.464658 13 C 3.299297 4.400737 2.971881 10.016482 4.284943 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727990 6.915273 3.170481 10.356412 6.766446 16 C 4.681944 6.409823 1.303353 8.889253 5.953007 17 C 5.983633 8.011760 2.305145 7.757167 7.300076 18 C 5.197028 7.331407 1.377311 6.860092 6.498360 19 C 8.210827 10.337952 6.484091 1.162016 9.048385 20 C 5.583641 7.822401 2.460840 5.391210 6.796484 21 C 6.493461 8.751373 3.730162 4.830019 7.663111 22 C 7.220348 9.469330 4.874548 3.508034 8.277827 23 C 7.151552 9.348811 5.086616 2.591456 8.110720 24 C 6.331510 8.480377 4.247782 3.510869 7.290601 25 C 5.495782 7.678241 2.867031 4.833140 6.592565 26 C 4.047795 4.375076 4.429343 11.356318 4.673519 27 C 4.426992 4.466424 5.190007 11.531326 4.796117 28 C 5.519057 5.054720 6.539372 12.847349 5.656071 29 C 6.211260 5.533485 7.210300 13.932692 6.339038 30 C 5.947880 5.455640 6.688420 13.798164 6.246263 31 C 4.934773 4.898438 5.362025 12.575454 5.464415 32 H 2.099310 2.149225 6.308745 9.585624 1.081598 33 H 3.231160 2.146964 6.147778 12.257576 3.143788 34 H 3.198250 4.959859 1.940036 8.170486 4.321217 35 H 5.080252 6.138089 3.321386 10.944605 6.141167 36 H 6.850771 8.902074 3.348495 7.711348 8.151830 37 H 6.858273 9.078458 4.070718 5.633920 8.056181 38 H 8.050622 10.283101 5.833969 3.487420 9.077169 39 H 6.597255 8.623184 4.888288 3.493157 7.431703 40 H 5.087794 7.157514 2.517923 5.648651 6.159732 41 H 4.208769 4.508559 4.934874 10.726430 4.582081 42 H 7.160697 6.261814 8.283992 14.935698 7.167747 43 H 6.743651 6.137927 7.447230 14.707747 7.019583 44 H 3.253563 3.964676 4.090116 10.980786 4.115315 45 H 2.502578 4.182253 2.757484 9.223699 3.735548 46 H 5.619884 6.927983 2.987942 9.629831 6.637203 47 H 6.623554 7.908474 3.466882 10.530173 7.726162 48 H 6.082406 6.931893 4.177894 11.320043 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520032 1.502987 2.479412 17 C 7.200642 4.781530 4.814413 3.912116 4.671188 18 C 6.653077 4.379665 4.269476 3.668593 4.344504 19 C 10.345576 8.967802 8.932330 8.917769 9.256025 20 C 7.362030 5.360787 5.283602 4.931353 5.474617 21 C 8.355223 6.404931 6.529027 6.143691 6.764601 22 C 9.231564 7.485495 7.596223 7.341412 7.878847 23 C 9.227467 7.676944 7.631442 7.540366 7.927114 24 C 8.336131 6.830746 6.599260 6.595192 6.865332 25 C 7.360782 5.630802 5.342878 5.233300 5.556215 26 C 3.298541 2.513518 1.523521 2.534446 2.996440 27 C 3.697008 3.578311 2.531584 3.620624 3.664305 28 C 4.367178 4.718798 3.806458 4.768363 4.659542 29 C 4.692713 5.077796 4.349494 5.121801 5.099158 30 C 4.379329 4.391189 3.847979 4.419980 4.640406 31 C 3.689186 3.108521 2.562031 3.122545 3.617474 32 H 3.127792 4.450581 5.212158 6.616901 7.616004 33 H 1.081251 2.861440 3.567820 4.866342 5.897121 34 H 4.331508 2.644311 1.922164 2.491939 3.088020 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121489 5.739915 5.873739 4.948482 5.670679 37 H 8.602703 6.557162 6.819694 6.309596 7.042940 38 H 10.072303 8.348292 8.559050 8.273624 8.858613 39 H 8.581099 7.288050 6.941262 7.071715 7.207651 40 H 6.804860 5.139553 4.623170 4.606739 4.782835 41 H 3.967100 3.815766 2.721547 3.861044 3.816140 42 H 5.525344 6.125503 5.433292 6.173159 6.064323 43 H 5.038022 5.072266 4.697020 5.094321 5.353672 44 H 2.734473 1.091648 2.187360 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170090 46 H 6.042054 4.213962 2.776882 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861898 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300162 6.765641 27 C 4.871232 7.236134 6.556593 10.540029 7.376694 28 C 6.125651 8.527966 7.909055 11.876572 8.756627 29 C 6.573434 8.982764 8.551637 12.922250 9.550057 30 C 5.866978 8.208800 7.960309 12.737005 9.094015 31 C 4.524784 6.846645 6.606911 11.493843 7.764302 32 H 6.732514 7.888367 6.999162 8.828250 7.084296 33 H 5.726785 7.628283 7.211463 11.266646 8.067326 34 H 2.451105 4.200381 3.185383 7.108878 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826420 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774983 4.030345 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280205 9.778160 6.913794 42 H 7.638220 10.049857 9.628576 13.940956 10.620974 43 H 6.510791 8.766364 8.659658 13.628458 9.868003 44 H 3.388300 5.143707 5.011405 9.887125 6.131577 45 H 2.546028 3.913087 3.528339 8.131797 4.476685 46 H 2.764296 4.797988 4.187320 8.566616 5.081696 47 H 2.690422 4.481695 4.391620 9.421615 5.574943 48 H 3.434131 5.704590 5.400961 10.235589 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037595 9.080599 9.038033 7.930062 6.717722 27 C 8.707724 9.617748 9.376162 8.155202 7.068186 28 C 10.090593 11.001336 10.736283 9.493942 8.430753 29 C 10.847250 11.857694 11.719386 10.531994 9.387516 30 C 10.325624 11.435615 11.459811 10.366929 9.134056 31 C 8.970772 10.104163 10.188846 9.147708 7.883552 32 H 7.856357 8.302396 8.032856 7.270387 6.765240 33 H 9.090411 10.050060 10.099608 9.188389 8.133999 34 H 5.120947 6.012344 5.856927 4.738833 3.549828 35 H 6.800446 8.070159 8.399507 7.541861 6.166782 36 H 2.929410 4.249297 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057899 8.684972 7.412165 6.426449 42 H 11.924950 12.924539 12.757688 11.549906 10.427112 43 H 11.052802 12.215038 12.322642 11.275969 10.010500 44 H 7.097349 8.255515 8.567667 7.788489 6.551787 45 H 5.418692 6.521393 6.821670 6.100857 4.908237 46 H 6.437715 7.422973 7.300837 6.143233 4.914349 47 H 6.771940 7.925519 8.078729 7.113231 5.803308 48 H 7.827887 8.929390 8.929061 7.816116 6.534956 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638963 6.474509 7.246088 7.254670 33 H 3.121882 3.604816 4.014635 4.035512 3.598845 34 H 3.194433 3.608131 4.993255 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048545 4.095296 36 H 7.295114 8.312034 9.598533 10.022271 9.203343 37 H 8.338221 9.149172 10.518455 11.160991 10.515026 38 H 10.059377 10.641801 12.027391 12.854196 12.386078 39 H 8.155157 8.195954 9.481299 10.612252 10.588797 40 H 5.896989 6.131476 7.471935 8.478042 8.316512 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320583 3.653289 4.737907 5.443983 5.226281 47 H 4.006246 4.726046 5.640881 5.962965 5.409419 48 H 2.663621 3.188242 3.928234 4.239075 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109037 4.159219 0.000000 34 H 4.433170 4.951918 4.910491 0.000000 35 H 2.824021 7.117039 4.795806 3.492952 0.000000 36 H 7.843570 8.688683 8.556272 5.241775 5.201964 37 H 9.137486 8.315092 9.275434 5.649703 6.813026 38 H 11.038944 9.057766 10.896022 7.036246 8.940052 39 H 9.446146 7.324208 9.455375 5.024245 8.080819 40 H 7.124810 6.403527 7.536316 2.762071 5.623165 41 H 3.368415 5.283110 4.149025 3.165930 4.518271 42 H 3.389596 8.032552 4.802500 6.928983 6.056090 43 H 2.135099 8.047860 4.125996 6.554352 4.566538 44 H 2.794041 5.150831 2.702174 3.633597 2.572182 45 H 4.099031 4.582080 3.798093 2.546472 3.019070 46 H 4.247928 7.379907 6.214278 2.662284 3.061599 47 H 4.429266 8.570764 6.827299 3.900317 2.516915 48 H 3.068386 7.874461 5.718095 3.756731 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309157 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815026 10.103619 7.350899 5.444922 42 H 11.085365 12.244300 13.926227 11.589039 9.497609 43 H 9.711228 11.158574 13.134056 11.550443 9.235038 44 H 6.035338 7.109096 9.065088 8.302743 6.104959 45 H 4.819074 5.519176 7.341712 6.673096 4.592420 46 H 5.809593 6.874464 8.449167 6.369753 4.033471 47 H 5.372389 6.959682 8.856040 7.531692 5.145085 48 H 6.701135 8.108010 9.919667 8.081814 5.695773 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514083 0.000000 45 H 4.563385 7.190071 6.074725 1.773867 0.000000 46 H 3.492367 6.400427 6.061848 4.762900 4.395575 47 H 4.894385 6.878348 5.989845 4.918713 4.817702 48 H 3.550523 5.137171 4.551638 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213988185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000014 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000199 -0.000001007 -0.000000845 2 9 0.000000001 -0.000000221 -0.000000139 3 9 0.000000973 0.000001373 0.000000548 4 8 0.000000172 0.000000246 0.000000308 5 7 -0.000000096 -0.000000095 0.000000117 6 7 -0.000001028 0.000000797 0.000001198 7 7 -0.000000759 0.000000532 0.000000748 8 7 0.000000040 -0.000000330 -0.000000223 9 7 -0.000000216 -0.000000054 0.000000087 10 6 -0.000000905 0.000000455 0.000001039 11 6 -0.000001161 0.000001074 0.000001311 12 6 -0.000000393 -0.000000180 0.000000117 13 6 0.000000059 0.000000073 -0.000000010 14 6 0.000000259 -0.000000246 -0.000000389 15 6 0.000000817 -0.000000148 -0.000000609 16 6 0.000000188 -0.000000576 -0.000000480 17 6 -0.000000132 -0.000001060 -0.000000690 18 6 -0.000000048 -0.000000732 -0.000000584 19 6 -0.000000087 -0.000000415 0.000000147 20 6 -0.000000160 -0.000000542 -0.000000341 21 6 -0.000000453 -0.000000778 -0.000000529 22 6 -0.000000611 -0.000000599 -0.000000230 23 6 -0.000000244 -0.000000232 -0.000000214 24 6 0.000000078 -0.000000022 -0.000000321 25 6 0.000000057 -0.000000150 -0.000000181 26 6 0.000000260 0.000000372 0.000000088 27 6 0.000000546 0.000000764 0.000000274 28 6 0.000000691 0.000000965 0.000000461 29 6 0.000000621 0.000000852 0.000000273 30 6 0.000000373 0.000000424 0.000000087 31 6 0.000000206 0.000000125 0.000000076 32 1 -0.000000982 0.000000847 0.000001285 33 1 -0.000000602 0.000000465 0.000000786 34 1 0.000000190 0.000000235 -0.000000036 35 1 0.000000166 -0.000000498 -0.000000473 36 1 -0.000000353 -0.000001346 -0.000000859 37 1 -0.000000588 -0.000001107 -0.000000544 38 1 -0.000000642 -0.000000906 -0.000000301 39 1 0.000000290 0.000000221 0.000000067 40 1 0.000000303 0.000000027 -0.000000103 41 1 0.000000593 0.000000913 0.000000343 42 1 0.000000756 0.000001014 0.000000366 43 1 0.000000297 0.000000270 0.000000037 44 1 -0.000000495 -0.000000241 0.000000111 45 1 -0.000000557 -0.000000243 0.000000092 46 1 0.000000912 0.000000060 -0.000000480 47 1 0.000000919 -0.000000395 -0.000000861 48 1 0.000000948 0.000000020 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001373 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000075 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= -6.41D-11 DEPred=-1.58D-11 R= 4.07D+00 Trust test= 4.07D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.35501142D-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= 2.41177664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 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-1.07110 D48 -0.01880 -0.00000 0.00000 -0.00000 -0.00000 -0.01880 D49 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D50 2.06341 0.00000 0.00000 0.00000 0.00000 2.06342 D51 -1.05967 0.00000 0.00000 -0.00000 -0.00000 -1.05967 D52 -2.11628 -0.00000 0.00000 0.00000 0.00000 -2.11628 D53 1.04382 -0.00000 0.00000 -0.00000 -0.00000 1.04382 D54 1.00294 -0.00000 0.00000 0.00001 0.00001 1.00295 D55 3.09919 -0.00000 0.00000 0.00001 0.00001 3.09920 D56 -1.09085 -0.00000 0.00000 0.00001 0.00001 -1.09084 D57 -1.13508 0.00000 0.00000 0.00001 0.00001 -1.13508 D58 0.96117 0.00000 0.00000 0.00001 0.00001 0.96118 D59 3.05431 0.00000 0.00000 0.00001 0.00001 3.05432 D60 3.08216 -0.00000 0.00000 0.00001 0.00001 3.08216 D61 -1.10478 -0.00000 0.00000 0.00001 0.00001 -1.10477 D62 0.98836 -0.00000 0.00000 0.00001 0.00001 0.98837 D63 2.35943 -0.00000 0.00000 -0.00002 -0.00002 2.35942 D64 -0.80838 -0.00000 0.00000 -0.00001 -0.00001 -0.80839 D65 -1.77614 -0.00000 0.00000 -0.00002 -0.00002 -1.77616 D66 1.33923 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0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.316938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972967 6.685672 2 9 0 -2.018492 10.802722 2.800187 3 9 0 2.366580 9.395226 -0.054845 4 8 0 1.083378 8.432580 4.455566 5 7 0 1.115327 11.190451 5.099055 6 7 0 2.097012 10.918154 5.982102 7 7 0 2.730044 12.575650 4.579140 8 7 0 -0.484680 7.382118 6.489044 9 7 0 3.758509 4.215862 11.982160 10 6 0 3.039206 11.773540 5.629297 11 6 0 1.511139 12.175297 4.271211 12 6 0 -0.112709 10.433345 5.106643 13 6 0 -0.057031 9.194294 4.172750 14 6 0 -1.349036 8.335050 4.371635 15 6 0 -1.352167 7.108862 3.451822 16 6 0 -1.469122 7.889807 5.802127 17 6 0 -2.181891 7.279906 8.045554 18 6 0 -0.861538 7.036548 7.767929 19 6 0 2.977798 4.698285 11.269392 20 6 0 0.125557 6.445499 8.681323 21 6 0 -0.111887 6.374209 10.061049 22 6 0 0.817393 5.800602 10.912232 23 6 0 2.015281 5.290110 10.393830 24 6 0 2.267848 5.364690 9.018324 25 6 0 1.329314 5.937615 8.175085 26 6 0 0.056488 9.651385 2.723854 27 6 0 1.173934 9.306751 1.963452 28 6 0 1.281484 9.742308 0.651786 29 6 0 0.308411 10.522356 0.047123 30 6 0 -0.810995 10.873871 0.793771 31 6 0 -0.916156 10.437336 2.103753 32 1 0 3.982962 11.823863 6.155269 33 1 0 0.886129 12.564638 3.479453 34 1 0 0.931541 8.013625 5.323169 35 1 0 -2.212458 8.963222 4.133943 36 1 0 -2.731943 7.071862 8.951963 37 1 0 -1.023994 6.787153 10.479761 38 1 0 0.627661 5.752054 11.979101 39 1 0 3.196177 4.971108 8.618304 40 1 0 1.519925 5.990298 7.109032 41 1 0 1.954617 8.701587 2.407151 42 1 0 0.428276 10.844596 -0.981049 43 1 0 -1.604698 11.481724 0.373490 44 1 0 -0.937384 11.088952 4.820662 45 1 0 -0.265816 10.108328 6.137467 46 1 0 -0.463402 6.500616 3.634180 47 1 0 -2.239511 6.496779 3.633172 48 1 0 -1.354671 7.415211 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898396 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641966 4.240218 4.787181 0.000000 5 N 5.430680 3.905886 5.599210 2.832128 0.000000 6 N 5.895797 5.203391 6.231911 3.088016 1.348193 7 N 7.617015 5.371828 5.632141 4.460023 2.190068 8 N 2.554162 5.259351 7.416520 2.774403 4.358382 9 N 9.345094 12.691300 13.177738 9.032533 10.149308 10 C 7.181366 5.875938 6.198247 4.045358 2.079052 11 C 6.595159 4.062778 5.212996 3.771591 1.346074 12 C 4.082150 3.014662 5.819409 2.420245 1.442685 13 C 4.030376 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714201 3.809622 5.599397 2.948154 5.045916 16 C 1.736539 4.218830 7.161216 2.936510 4.250640 17 C 1.714008 6.320665 9.527834 4.987851 5.903039 18 C 2.541483 6.340431 8.785209 4.086973 5.318439 19 C 8.186117 11.573871 12.274900 7.997625 9.148228 20 C 3.980876 7.626933 9.489136 4.766858 6.027177 21 C 4.697982 8.715904 10.844383 6.089909 7.023078 22 C 6.071661 9.943276 11.644659 6.977578 7.932986 23 C 6.761597 10.213893 11.231660 6.782812 7.978633 24 C 6.292320 9.306456 9.928614 5.624383 7.115369 25 C 4.977390 7.985399 8.986809 4.485550 6.090980 26 C 5.255756 2.374225 3.622611 2.353469 3.021828 27 C 6.417351 3.623484 2.346008 2.642538 3.658383 28 C 7.585747 4.077983 1.340607 4.027825 4.680056 29 C 7.827120 3.615584 2.348804 4.939849 5.159407 30 C 6.910541 2.342822 3.606040 4.791377 4.727199 31 C 5.590316 1.354131 4.064713 3.680789 3.696747 32 H 7.958645 6.951024 6.861230 4.774659 3.120917 33 H 6.794823 3.464473 4.972743 4.250365 2.136359 34 H 4.125039 4.779874 5.735084 0.975352 3.190020 35 H 2.837851 2.280414 6.220945 3.353738 4.118998 36 H 2.449671 7.229985 10.607334 6.051927 6.827090 37 H 4.422245 8.722940 11.369959 6.590856 7.274458 38 H 6.770293 10.805731 12.693006 7.999780 8.783451 39 H 7.118044 9.749409 9.771620 5.811548 7.442801 40 H 4.918923 7.365185 7.976935 3.632657 5.589749 41 H 6.558011 4.511634 2.590805 2.242192 3.761010 42 H 8.860998 4.504017 2.591438 5.983625 6.128566 43 H 7.348243 2.553650 4.506439 5.760762 5.460251 44 H 4.157616 2.309337 6.128250 3.357542 2.073988 45 H 3.482595 3.832948 6.766295 2.730797 2.038835 46 H 4.209664 4.649943 5.476903 2.607621 5.160697 47 H 3.466777 4.391339 6.574081 3.932589 5.952673 48 H 4.608277 3.474730 4.879400 3.345544 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407457 6.399606 0.000000 9 N 9.147786 11.213764 7.629165 0.000000 10 C 1.320563 1.357126 5.695746 9.899231 0.000000 11 C 2.202454 1.319406 5.645941 11.307609 2.083457 12 C 2.425765 3.598468 3.370368 10.045703 3.464658 13 C 3.299296 4.400740 2.971882 10.016487 4.284942 14 C 4.597964 5.887668 2.477622 10.048623 5.715032 15 C 5.727989 6.915277 3.170476 10.356405 6.766444 16 C 4.681943 6.409822 1.303353 8.889253 5.953006 17 C 5.983619 8.011744 2.305145 7.757164 7.300062 18 C 5.197024 7.331404 1.377311 6.860092 6.498357 19 C 8.210846 10.337975 6.484091 1.162016 9.048408 20 C 5.583643 7.822405 2.460840 5.391210 6.796487 21 C 6.493418 8.751330 3.730157 4.830020 7.663067 22 C 7.220315 9.469296 4.874544 3.508035 8.277793 23 C 7.151566 9.348829 5.086615 2.591457 8.110738 24 C 6.331571 8.480444 4.247786 3.510869 7.290670 25 C 5.495844 7.678306 2.867036 4.833140 6.592632 26 C 4.047793 4.375079 4.429344 11.356324 4.673516 27 C 4.426991 4.466431 5.190010 11.531336 4.796114 28 C 5.519055 5.054727 6.539374 12.847359 5.656068 29 C 6.211259 5.533489 7.210301 13.932701 6.339036 30 C 5.947878 5.455642 6.688420 13.798170 6.246260 31 C 4.934771 4.898439 5.362025 12.575459 5.464411 32 H 2.099310 2.149225 6.308750 9.585652 1.081598 33 H 3.231161 2.146963 6.147786 12.257596 3.143788 34 H 3.198251 4.959865 1.940038 8.170491 4.321218 35 H 5.080254 6.138091 3.321387 10.944606 6.141168 36 H 6.850755 8.902054 3.348495 7.711342 8.151812 37 H 6.858191 9.078372 4.070708 5.633922 8.056095 38 H 8.050563 10.283039 5.833964 3.487421 9.077106 39 H 6.597354 8.623293 4.888295 3.493156 7.431816 40 H 5.087904 7.157626 2.517933 5.648652 6.159848 41 H 4.208768 4.508568 4.934878 10.726442 4.582079 42 H 7.160696 6.261819 8.283993 14.935708 7.167744 43 H 6.743649 6.137927 7.447229 14.707752 7.019580 44 H 3.253563 3.964673 4.090117 10.980794 4.115315 45 H 2.502581 4.182253 2.757486 9.223708 3.735551 46 H 5.619884 6.927992 2.987934 9.629819 6.637204 47 H 6.623554 7.908477 3.466881 10.530168 7.726162 48 H 6.082401 6.931894 4.177890 11.320033 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369753 1.552580 0.000000 14 C 4.789382 2.543930 1.564331 0.000000 15 C 5.876962 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200625 4.781516 4.814408 3.912116 4.671195 18 C 6.653072 4.379659 4.269474 3.668592 4.344504 19 C 10.345595 8.967810 8.932335 8.917769 9.256018 20 C 7.362032 5.360786 5.283601 4.931353 5.474614 21 C 8.355182 6.404898 6.529008 6.143685 6.764605 22 C 9.231532 7.485470 7.596209 7.341407 7.878849 23 C 9.227482 7.676949 7.631446 7.540366 7.927107 24 C 8.336190 6.830781 6.599282 6.595196 6.865318 25 C 7.360841 5.630839 5.342901 5.233305 5.556201 26 C 3.298554 2.513518 1.523521 2.534446 2.996442 27 C 3.697028 3.578312 2.531584 3.620625 3.664307 28 C 4.367197 4.718798 3.806458 4.768363 4.659544 29 C 4.692727 5.077796 4.349494 5.121801 5.099160 30 C 4.379338 4.391188 3.847979 4.419978 4.640409 31 C 3.689193 3.108519 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212155 6.616899 7.615999 33 H 1.081251 2.861439 3.567833 4.866350 5.897137 34 H 4.331520 2.644312 1.922165 2.491939 3.088018 35 H 4.919496 2.741597 2.168125 1.093890 2.155003 36 H 8.121468 5.739899 5.873734 4.948483 5.670688 37 H 8.602622 6.557100 6.819658 6.309583 7.042948 38 H 10.072247 8.348252 8.559026 8.273617 8.858619 39 H 8.581195 7.288108 6.941298 7.071723 7.207632 40 H 6.804963 5.139622 4.623216 4.606749 4.782810 41 H 3.967122 3.815767 2.721549 3.861045 3.816141 42 H 5.525358 6.125503 5.433292 6.173159 6.064325 43 H 5.038026 5.072265 4.697019 5.094319 5.353674 44 H 2.734467 1.091648 2.187360 2.820471 4.229288 45 H 3.303459 1.091639 2.176962 2.726911 4.170089 46 H 6.042071 4.213963 2.776885 2.166411 1.092301 47 H 6.835206 4.710728 3.511545 2.171984 1.093121 48 H 5.861908 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609107 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501814 3.716849 1.401822 22 C 5.975459 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761261 2.484605 3.718625 1.401161 26 C 3.860882 6.241373 5.755243 10.300168 6.765642 27 C 4.871232 7.236134 6.556593 10.540038 7.376697 28 C 6.125651 8.527965 7.909055 11.876582 8.756630 29 C 6.573432 8.982760 8.551636 12.922258 9.550058 30 C 5.866975 8.208794 7.960306 12.737011 9.094014 31 C 4.524782 6.846638 6.606907 11.493847 7.764300 32 H 6.732513 7.888355 6.999159 8.828277 7.084301 33 H 5.726785 7.628265 7.211459 11.266665 8.067328 34 H 2.451105 4.200379 3.185383 7.108883 3.792866 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603445 2.937836 37 H 4.826411 2.740237 2.728118 4.582710 2.161614 38 H 6.864510 5.069587 4.647754 2.671566 3.407097 39 H 6.181802 5.880664 4.631872 2.674021 3.406832 40 H 3.774988 4.030335 2.683310 4.593832 2.150248 41 H 4.889463 7.136068 6.280209 9.778171 6.913800 42 H 7.638218 10.049853 9.628575 13.940965 10.620976 43 H 6.510788 8.766356 8.659654 13.628463 9.868001 44 H 3.388296 5.143691 5.011398 9.887133 6.131575 45 H 2.546024 3.913070 3.528331 8.131805 4.476684 46 H 2.764294 4.797991 4.187316 8.566605 5.081689 47 H 2.690426 4.481709 4.391625 9.421611 5.574944 48 H 3.434131 5.704597 5.400960 10.235580 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037578 9.080586 9.038037 7.930083 6.717744 27 C 8.707710 9.617738 9.376169 8.155227 7.068211 28 C 10.090579 11.001326 10.736291 9.493967 8.430777 29 C 10.847234 11.857682 11.719392 10.532016 9.387538 30 C 10.325606 11.435601 11.459815 10.366949 9.134076 31 C 8.970753 10.104148 10.188848 9.147728 7.883571 32 H 7.856312 8.302361 8.032876 7.270462 6.765310 33 H 9.090371 10.050031 10.099621 9.188443 8.134052 34 H 5.120931 6.012332 5.856930 4.738855 3.549855 35 H 6.800439 8.070154 8.399507 7.541867 6.166788 36 H 2.929417 4.249299 5.271598 5.283630 4.287640 37 H 1.085257 2.133313 3.389058 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262522 9.057892 8.684981 7.412193 6.426477 42 H 11.924934 12.924528 12.757695 11.549929 10.427134 43 H 11.052782 12.215022 12.322644 11.275987 10.010518 44 H 7.097317 8.255490 8.567672 7.788521 6.551820 45 H 5.418656 6.521367 6.821675 6.100893 4.908276 46 H 6.437716 7.422971 7.300826 6.143213 4.914328 47 H 6.771957 7.925531 8.078725 7.113211 5.803288 48 H 7.827888 8.929389 8.929053 7.816102 6.534943 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380416 2.724131 2.395103 1.384801 32 H 5.649023 5.638956 6.474502 7.246081 7.254665 33 H 3.121903 3.604847 4.014667 4.035538 3.598863 34 H 3.194434 3.608134 4.993257 5.875260 5.633195 35 H 2.758629 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022267 9.203337 37 H 8.338187 9.149141 10.518425 11.160958 10.514991 38 H 10.059354 10.641782 12.027372 12.854175 12.386054 39 H 8.155193 8.195995 9.481340 10.612290 10.588832 40 H 5.897032 6.131522 7.471978 8.478082 8.316549 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974614 4.910840 4.965855 4.034611 45 H 3.459109 4.487517 5.711462 6.131350 5.425713 46 H 3.320590 3.653299 4.737917 5.443993 5.226289 47 H 4.006246 4.726047 5.640880 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109051 4.159219 0.000000 34 H 4.433170 4.951916 4.910506 0.000000 35 H 2.824018 7.117039 4.795810 3.492953 0.000000 36 H 7.843563 8.688668 8.556249 5.241773 5.201964 37 H 9.137449 8.315004 9.275355 5.649672 6.813012 38 H 11.038919 9.057700 10.895968 7.036226 8.940044 39 H 9.446180 7.324331 9.455464 5.024281 8.080830 40 H 7.124847 6.403647 7.536410 2.762128 5.623176 41 H 3.368415 5.283103 4.149056 3.165934 4.518272 42 H 3.389596 8.032545 4.802526 6.928985 6.056086 43 H 2.135099 8.047854 4.126007 6.554353 4.566534 44 H 2.794038 5.150832 2.702164 3.633598 2.572183 45 H 4.099029 4.582083 3.798088 2.546474 3.019072 46 H 4.247936 7.379905 6.214301 2.662282 3.061599 47 H 4.429264 8.570762 6.827311 3.900318 2.516912 48 H 3.068389 7.874452 5.718112 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309180 0.000000 38 H 4.710880 2.459149 0.000000 39 H 6.298182 4.957105 4.301408 0.000000 40 H 4.758629 4.297478 4.956861 2.475172 0.000000 41 H 8.213064 8.815000 10.103602 7.350943 5.444972 42 H 11.085361 12.244268 13.926206 11.589078 9.497648 43 H 9.711219 11.158537 13.134030 11.550476 9.235072 44 H 6.035321 7.109035 9.065048 8.302796 6.105020 45 H 4.819055 5.519108 7.341669 6.673154 4.592492 46 H 5.809597 6.874471 8.449170 6.369726 4.033436 47 H 5.372406 6.959711 8.856061 7.531661 5.145044 48 H 6.701144 8.108015 9.919669 8.081795 5.695752 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965282 4.514080 0.000000 45 H 4.563388 7.190071 6.074723 1.773867 0.000000 46 H 3.492376 6.400437 6.061856 4.762901 4.395575 47 H 4.894387 6.878346 5.989841 4.918711 4.817702 48 H 3.550517 5.137171 4.551643 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210114132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000027 0.000010 -0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3247 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2122 320. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000040 -0.000001111 -0.000000713 2 9 -0.000000072 -0.000000203 -0.000000193 3 9 0.000000921 0.000001387 0.000000586 4 8 0.000000342 0.000000552 -0.000000101 5 7 -0.000001224 0.000000770 0.000001275 6 7 -0.000000439 -0.000000183 0.000000029 7 7 -0.000000948 0.000001090 0.000001564 8 7 0.000000057 -0.000000438 -0.000000477 9 7 -0.000000328 -0.000000155 0.000000032 10 6 -0.000000922 0.000000992 0.000001234 11 6 -0.000000263 -0.000000344 0.000000123 12 6 -0.000000427 0.000000150 0.000000295 13 6 0.000000144 0.000000076 0.000000024 14 6 0.000000299 -0.000000346 -0.000000409 15 6 0.000000769 -0.000000119 -0.000000523 16 6 0.000000022 -0.000000466 -0.000000461 17 6 -0.000000284 -0.000001055 -0.000000782 18 6 -0.000000107 -0.000000593 -0.000000370 19 6 -0.000000288 0.000000045 -0.000000130 20 6 -0.000000115 -0.000000557 -0.000000420 21 6 -0.000000353 -0.000000873 -0.000000336 22 6 -0.000000308 -0.000000801 -0.000000388 23 6 -0.000000197 -0.000000399 -0.000000095 24 6 0.000000079 -0.000000062 0.000000175 25 6 0.000000088 -0.000000118 -0.000000180 26 6 0.000000328 0.000000296 0.000000142 27 6 0.000000510 0.000000753 0.000000368 28 6 0.000000737 0.000001013 0.000000288 29 6 0.000000642 0.000000776 0.000000332 30 6 0.000000341 0.000000408 0.000000196 31 6 0.000000225 0.000000273 -0.000000048 32 1 -0.000001038 0.000000872 0.000001286 33 1 -0.000000681 0.000000442 0.000000692 34 1 0.000000106 0.000000081 0.000000183 35 1 0.000000175 -0.000000421 -0.000000473 36 1 -0.000000395 -0.000001328 -0.000000899 37 1 -0.000000630 -0.000001152 -0.000000557 38 1 -0.000000661 -0.000000936 -0.000000426 39 1 0.000000235 0.000000311 0.000000072 40 1 0.000000344 0.000000074 -0.000000157 41 1 0.000000616 0.000000867 0.000000412 42 1 0.000000773 0.000001012 0.000000376 43 1 0.000000318 0.000000264 0.000000035 44 1 -0.000000605 -0.000000245 0.000000168 45 1 -0.000000556 -0.000000297 0.000000126 46 1 0.000000938 0.000000084 -0.000000483 47 1 0.000000936 -0.000000407 -0.000000862 48 1 0.000000936 0.000000024 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001564 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000088 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= 3.50D-11 DEPred=-3.32D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.89038460D-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= 2.41177674D-03 Quartic linear search produced a step of -0.77102. Iteration 1 RMS(Cart)= 0.00003271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 -0.00000 0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 -0.00000 0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 -0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 0.00000 2.06415 R27 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 0.00000 2.77602 R32 2.70125 -0.00000 -0.00000 0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 -0.00000 0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 -0.00000 0.00000 1.56401 A2 1.86141 -0.00000 -0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 0.00000 -0.00000 1.91397 A4 2.10642 0.00000 -0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 0.00000 1.92850 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20887 0.00000 -0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 -0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 0.00000 1.92709 A19 1.91285 0.00000 -0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 0.00000 1.92806 A29 1.88479 0.00000 -0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 -0.00000 0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 -0.00000 0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 -0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 -0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 -0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 -0.00000 0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 -0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 -0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 -0.00000 0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 -0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 0.00000 2.09116 A62 2.10045 -0.00000 -0.00000 0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 -0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 -0.00000 0.00000 2.07604 A74 2.13548 -0.00000 -0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 -0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 -0.00000 0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 -0.00000 0.00000 2.08210 A79 2.12081 -0.00000 -0.00000 0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 -0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 0.00000 2.05248 A83 2.14700 -0.00000 -0.00000 0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 A85 3.14352 0.00000 0.00000 -0.00000 0.00000 3.14353 D1 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D2 3.11787 -0.00000 -0.00000 0.00000 -0.00000 3.11787 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00705 D4 -3.11054 0.00000 -0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00363 0.00000 0.00001 -0.00000 0.00001 0.00364 D9 3.10720 0.00000 0.00000 -0.00000 0.00000 3.10720 D10 -0.00517 -0.00000 -0.00001 0.00001 -0.00001 -0.00517 D11 -3.13879 -0.00000 -0.00000 0.00000 -0.00000 -3.13879 D12 -3.10432 -0.00000 -0.00000 0.00000 0.00000 -3.10432 D13 0.04524 0.00000 0.00001 0.00000 0.00001 0.04525 D14 -1.58356 0.00000 -0.00000 -0.00000 -0.00001 -1.58356 D15 2.55362 0.00000 -0.00001 -0.00000 -0.00001 2.55361 D16 0.51161 0.00000 -0.00001 -0.00000 -0.00001 0.51160 D17 1.51156 -0.00000 -0.00001 -0.00000 -0.00002 1.51154 D18 -0.63446 -0.00000 -0.00001 -0.00000 -0.00002 -0.63447 D19 -2.67646 -0.00000 -0.00002 -0.00000 -0.00002 -2.67648 D20 -0.00107 -0.00000 -0.00001 0.00000 -0.00000 -0.00107 D21 3.13304 -0.00000 -0.00000 0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 -0.00000 0.00000 0.00000 -0.00189 D23 -3.13586 -0.00000 -0.00000 0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00001 -0.00000 0.00000 0.00414 D25 3.13741 -0.00000 -0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 -0.00000 0.00000 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-0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.786313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972969 6.685677 2 9 0 -2.018490 10.802729 2.800186 3 9 0 2.366574 9.395209 -0.054846 4 8 0 1.083373 8.432577 4.455566 5 7 0 1.115337 11.190446 5.099052 6 7 0 2.097016 10.918150 5.982106 7 7 0 2.730067 12.575626 4.579129 8 7 0 -0.484685 7.382125 6.489048 9 7 0 3.758519 4.215874 11.982156 10 6 0 3.039217 11.773527 5.629297 11 6 0 1.511162 12.175277 4.271196 12 6 0 -0.112704 10.433348 5.106642 13 6 0 -0.057034 9.194295 4.172750 14 6 0 -1.349043 8.335058 4.371640 15 6 0 -1.352185 7.108871 3.451827 16 6 0 -1.469127 7.889814 5.802132 17 6 0 -2.181896 7.279907 8.045557 18 6 0 -0.861542 7.036551 7.767932 19 6 0 2.977807 4.698296 11.269389 20 6 0 0.125555 6.445502 8.681325 21 6 0 -0.111913 6.374155 10.061044 22 6 0 0.817371 5.800551 10.912226 23 6 0 2.015286 5.290119 10.393829 24 6 0 2.267877 5.364754 9.018331 25 6 0 1.329339 5.937676 8.175094 26 6 0 0.056484 9.651382 2.723854 27 6 0 1.173928 9.306743 1.963451 28 6 0 1.281479 9.742297 0.651785 29 6 0 0.308410 10.522348 0.047121 30 6 0 -0.810994 10.873870 0.793769 31 6 0 -0.916156 10.437337 2.103752 32 1 0 3.982970 11.823849 6.155274 33 1 0 0.886160 12.564613 3.479430 34 1 0 0.931534 8.013624 5.323169 35 1 0 -2.212462 8.963236 4.133951 36 1 0 -2.731947 7.071864 8.951966 37 1 0 -1.024043 6.787050 10.479754 38 1 0 0.627619 5.751959 11.979089 39 1 0 3.196227 4.971218 8.618315 40 1 0 1.519969 5.990401 7.109046 41 1 0 1.954609 8.701576 2.407151 42 1 0 0.428276 10.844587 -0.981051 43 1 0 -1.604694 11.481726 0.373487 44 1 0 -0.937376 11.088960 4.820662 45 1 0 -0.265812 10.108333 6.137467 46 1 0 -0.463417 6.500625 3.634174 47 1 0 -2.239527 6.496787 3.633186 48 1 0 -1.354700 7.415220 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898405 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430689 3.905890 5.599208 2.832126 0.000000 6 N 5.895802 5.203395 6.231918 3.088020 1.348193 7 N 7.617025 5.371833 5.632131 4.460014 2.190068 8 N 2.554162 5.259353 7.416518 2.774402 4.358379 9 N 9.345096 12.691299 13.177726 9.032528 10.149296 10 C 7.181372 5.875944 6.198252 4.045357 2.079053 11 C 6.595171 4.062782 5.212978 3.771577 1.346074 12 C 4.082160 3.014664 5.819408 2.420244 1.442685 13 C 4.030380 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875671 2.435815 3.841293 15 C 3.714194 3.809618 5.599398 2.948157 5.045916 16 C 1.736539 4.218833 7.161216 2.936510 4.250641 17 C 1.714008 6.320672 9.527834 4.987852 5.903046 18 C 2.541483 6.340436 8.785207 4.086973 5.318441 19 C 8.186119 11.573871 12.274889 7.997620 9.148217 20 C 3.980877 7.626936 9.489132 4.766857 6.027175 21 C 4.697981 8.715926 10.844395 6.089925 7.023117 22 C 6.071661 9.943293 11.644667 6.977591 7.933016 23 C 6.761599 10.213895 11.231652 6.782808 7.978624 24 C 6.292323 9.306441 9.928588 5.624359 7.115321 25 C 4.977393 7.985382 8.986785 4.485523 6.090930 26 C 5.255760 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027823 4.680056 29 C 7.827125 3.615584 2.348804 4.939848 5.159408 30 C 6.910547 2.342822 3.606040 4.791376 4.727201 31 C 5.590323 1.354131 4.064713 3.680789 3.696750 32 H 7.958649 6.951030 6.861240 4.774662 3.120917 33 H 6.794838 3.464476 4.972711 4.250348 2.136359 34 H 4.125038 4.779874 5.735082 0.975353 3.190018 35 H 2.837852 2.280415 6.220948 3.353738 4.118996 36 H 2.449669 7.229992 10.607334 6.051927 6.827098 37 H 4.422243 8.722979 11.369986 6.590888 7.274531 38 H 6.770291 10.805759 12.693023 7.999801 8.783503 39 H 7.118047 9.749381 9.771579 5.811509 7.442722 40 H 4.918929 7.365153 7.976892 3.632602 5.589658 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861003 4.504017 2.591438 5.983623 6.128566 43 H 7.348251 2.553650 4.506439 5.760762 5.460254 44 H 4.157628 2.309341 6.128250 3.357542 2.073989 45 H 3.482605 3.832950 6.766294 2.730796 2.038834 46 H 4.209664 4.649934 5.476891 2.607620 5.160693 47 H 3.466765 4.391342 6.574085 3.932588 5.952672 48 H 4.608268 3.474722 4.879411 3.345555 5.255736 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407453 6.399600 0.000000 9 N 9.147771 11.213741 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899209 0.000000 11 C 2.202454 1.319406 5.645935 11.307591 2.083457 12 C 2.425764 3.598468 3.370368 10.045698 3.464658 13 C 3.299299 4.400736 2.971882 10.016484 4.284943 14 C 4.597965 5.887665 2.477623 10.048623 5.715032 15 C 5.727993 6.915273 3.170480 10.356411 6.766447 16 C 4.681942 6.409821 1.303353 8.889253 5.953005 17 C 5.983622 8.011751 2.305145 7.757167 7.300066 18 C 5.197023 7.331403 1.377311 6.860093 6.498355 19 C 8.210831 10.337954 6.484091 1.162016 9.048387 20 C 5.583639 7.822398 2.460840 5.391211 6.796481 21 C 6.493458 8.751371 3.730163 4.830020 7.663108 22 C 7.220346 9.469328 4.874548 3.508035 8.277825 23 C 7.151554 9.348812 5.086615 2.591456 8.110721 24 C 6.331514 8.480378 4.247782 3.510869 7.290603 25 C 5.495785 7.678241 2.867030 4.833140 6.592566 26 C 4.047799 4.375076 4.429344 11.356319 4.673520 27 C 4.426998 4.466423 5.190008 11.531327 4.796118 28 C 5.519062 5.054719 6.539372 12.847350 5.656073 29 C 6.211265 5.533486 7.210300 13.932694 6.339041 30 C 5.947883 5.455642 6.688420 13.798165 6.246266 31 C 4.934776 4.898440 5.362025 12.575455 5.464417 32 H 2.099310 2.149225 6.308744 9.585626 1.081598 33 H 3.231160 2.146963 6.147780 12.257579 3.143788 34 H 3.198253 4.959857 1.940036 8.170487 4.321217 35 H 5.080252 6.138089 3.321386 10.944605 6.141166 36 H 6.850757 8.902062 3.348495 7.711348 8.151816 37 H 6.858268 9.078455 4.070719 5.633920 8.056176 38 H 8.050619 10.283099 5.833970 3.487421 9.077166 39 H 6.597262 8.623187 4.888288 3.493157 7.431708 40 H 5.087798 7.157514 2.517922 5.648651 6.159734 41 H 4.208774 4.508557 4.934875 10.726431 4.582082 42 H 7.160702 6.261816 8.283992 14.935699 7.167750 43 H 6.743654 6.137930 7.447230 14.707748 7.019586 44 H 3.253562 3.964676 4.090118 10.980790 4.115315 45 H 2.502577 4.182253 2.757485 9.223704 3.735548 46 H 5.619887 6.927981 2.987943 9.629831 6.637202 47 H 6.623554 7.908473 3.466878 10.530167 7.726162 48 H 6.082411 6.931896 4.177895 11.320043 6.979336 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965325 2.520032 1.502987 2.479412 17 C 7.200634 4.781524 4.814411 3.912116 4.671192 18 C 6.653074 4.379663 4.269476 3.668593 4.344505 19 C 10.345579 8.967805 8.932331 8.917769 9.256024 20 C 7.362029 5.360787 5.283602 4.931353 5.474617 21 C 8.355222 6.404931 6.529027 6.143691 6.764601 22 C 9.231563 7.485496 7.596223 7.341412 7.878847 23 C 9.227469 7.676946 7.631443 7.540366 7.927113 24 C 8.336134 6.830748 6.599261 6.595191 6.865330 25 C 7.360784 5.630804 5.342878 5.233300 5.556214 26 C 3.298545 2.513518 1.523521 2.534446 2.996441 27 C 3.697012 3.578311 2.531584 3.620625 3.664307 28 C 4.367182 4.718797 3.806458 4.768364 4.659544 29 C 4.692717 5.077796 4.349494 5.121802 5.099159 30 C 4.379334 4.391189 3.847979 4.419980 4.640406 31 C 3.689190 3.108521 2.562031 3.122545 3.617473 32 H 3.127793 4.450581 5.212158 6.616900 7.616004 33 H 1.081251 2.861440 3.567822 4.866344 5.897124 34 H 4.331509 2.644311 1.922164 2.491938 3.088020 35 H 4.919494 2.741594 2.168124 1.093890 2.155003 36 H 8.121479 5.739907 5.873736 4.948482 5.670684 37 H 8.602700 6.557161 6.819694 6.309597 7.042940 38 H 10.072302 8.348294 8.559050 8.273625 8.858613 39 H 8.581104 7.288054 6.941263 7.071714 7.207649 40 H 6.804863 5.139555 4.623171 4.606738 4.782833 41 H 3.967103 3.815766 2.721548 3.861045 3.816142 42 H 5.525348 6.125503 5.433292 6.173160 6.064324 43 H 5.038026 5.072266 4.697019 5.094321 5.353671 44 H 2.734472 1.091648 2.187360 2.820472 4.229288 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042055 4.213962 2.776881 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171985 1.093121 48 H 5.861904 4.238158 2.825153 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609110 5.698091 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423041 25 C 4.156104 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556593 10.540030 7.376694 28 C 6.125652 8.527966 7.909055 11.876573 8.756628 29 C 6.573434 8.982763 8.551637 12.922251 9.550057 30 C 5.866978 8.208798 7.960309 12.737006 9.094014 31 C 4.524784 6.846643 6.606911 11.493844 7.764302 32 H 6.732511 7.888356 6.999156 8.828252 7.084292 33 H 5.726785 7.628276 7.211462 11.266649 8.067326 34 H 2.451103 4.200378 3.185382 7.108879 3.792864 35 H 2.118397 4.258543 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937839 37 H 4.826420 2.740227 2.728119 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181797 5.880671 4.631872 2.674021 3.406832 40 H 3.774983 4.030345 2.683311 4.593831 2.150249 41 H 4.889461 7.136066 6.280206 9.778161 6.913795 42 H 7.638220 10.049856 9.628576 13.940957 10.620975 43 H 6.510791 8.766362 8.659658 13.628460 9.868003 44 H 3.388300 5.143701 5.011404 9.887129 6.131578 45 H 2.546025 3.913079 3.528336 8.131801 4.476686 46 H 2.764298 4.797995 4.187324 8.566617 5.081699 47 H 2.690421 4.481697 4.391618 9.421610 5.574939 48 H 3.434131 5.704593 5.400962 10.235590 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037595 9.080599 9.038034 7.930062 6.717722 27 C 8.707724 9.617748 9.376163 8.155203 7.068187 28 C 10.090593 11.001336 10.736284 9.493943 8.430753 29 C 10.847250 11.857694 11.719387 10.531994 9.387516 30 C 10.325625 11.435615 11.459812 10.366929 9.134056 31 C 8.970772 10.104163 10.188847 9.147709 7.883552 32 H 7.856352 8.302393 8.032856 7.270389 6.765239 33 H 9.090410 10.050061 10.099610 9.188392 8.134000 34 H 5.120947 6.012344 5.856927 4.738834 3.549828 35 H 6.800446 8.070159 8.399507 7.541861 6.166781 36 H 2.929408 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262534 9.057899 8.684972 7.412166 6.426450 42 H 11.924950 12.924540 12.757689 11.549907 10.427113 43 H 11.052802 12.215038 12.322642 11.275969 10.010500 44 H 7.097350 8.255517 8.567670 7.788492 6.551789 45 H 5.418693 6.521395 6.821673 6.100861 4.908239 46 H 6.437718 7.422975 7.300838 6.143234 4.914350 47 H 6.771937 7.925514 8.078723 7.113225 5.803303 48 H 7.827888 8.929391 8.929062 7.816117 6.534957 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638964 6.474512 7.246091 7.254673 33 H 3.121886 3.604820 4.014639 4.035516 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036918 4.994001 5.048545 4.095296 36 H 7.295112 8.312033 9.598532 10.022270 9.203341 37 H 8.338221 9.149172 10.518455 11.160991 10.515027 38 H 10.059377 10.641801 12.027391 12.854196 12.386079 39 H 8.155158 8.195955 9.481300 10.612253 10.588798 40 H 5.896989 6.131477 7.471935 8.478043 8.316512 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320580 3.653287 4.737905 5.443980 5.226277 47 H 4.006248 4.726049 5.640884 5.962968 5.409422 48 H 2.663624 3.188247 3.928239 4.239078 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951917 4.910493 0.000000 35 H 2.824021 7.117038 4.795808 3.492951 0.000000 36 H 7.843568 8.688669 8.556263 5.241772 5.201963 37 H 9.137486 8.315086 9.275432 5.649702 6.813027 38 H 11.038944 9.057762 10.896022 7.036246 8.940052 39 H 9.446147 7.324212 9.455379 5.024247 8.080819 40 H 7.124810 6.403528 7.536318 2.762072 5.623164 41 H 3.368415 5.283111 4.149027 3.165931 4.518272 42 H 3.389596 8.032555 4.802504 6.928984 6.056090 43 H 2.135099 8.047863 4.126000 6.554352 4.566537 44 H 2.794040 5.150831 2.702173 3.633597 2.572181 45 H 4.099030 4.582080 3.798092 2.546473 3.019067 46 H 4.247925 7.379906 6.214278 2.662284 3.061599 47 H 4.429268 8.570763 6.827303 3.900315 2.516916 48 H 3.068386 7.874465 5.718100 3.756734 2.475625 36 37 38 39 40 36 H 0.000000 37 H 2.309154 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298197 4.957104 4.301407 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815026 10.103619 7.350900 5.444923 42 H 11.085364 12.244301 13.926228 11.589040 9.497610 43 H 9.711225 11.158574 13.134056 11.550443 9.235038 44 H 6.035331 7.109097 9.065090 8.302747 6.104961 45 H 4.819064 5.519176 7.341714 6.673101 4.592423 46 H 5.809601 6.874468 8.449170 6.369752 4.033471 47 H 5.372394 6.959680 8.856036 7.531685 5.145079 48 H 6.701138 8.108011 9.919668 8.081815 5.695774 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514082 0.000000 45 H 4.563385 7.190071 6.074724 1.773866 0.000000 46 H 3.492366 6.400424 6.061844 4.762899 4.395575 47 H 4.894388 6.878352 5.989847 4.918713 4.817700 48 H 3.550530 5.137173 4.551637 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213687675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= 0.000003 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000030 -0.000008 0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1834. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3547 3336. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3193 2688. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000017 -0.000001014 -0.000000756 2 9 -0.000000006 -0.000000220 -0.000000158 3 9 0.000000974 0.000001367 0.000000548 4 8 0.000000277 0.000000376 0.000000101 5 7 -0.000000701 0.000000420 0.000000545 6 7 -0.000000667 0.000000218 0.000000745 7 7 -0.000001045 0.000000937 0.000001327 8 7 0.000000204 -0.000000326 -0.000000364 9 7 -0.000000224 -0.000000109 0.000000098 10 6 -0.000000825 0.000000682 0.000000939 11 6 -0.000000534 0.000000319 0.000000643 12 6 -0.000000560 -0.000000061 0.000000255 13 6 0.000000115 0.000000132 -0.000000015 14 6 0.000000252 -0.000000250 -0.000000364 15 6 0.000000834 -0.000000097 -0.000000591 16 6 -0.000000032 -0.000000500 -0.000000560 17 6 -0.000000316 -0.000001126 -0.000000800 18 6 -0.000000191 -0.000000645 -0.000000368 19 6 -0.000000444 -0.000000077 -0.000000214 20 6 -0.000000130 -0.000000561 -0.000000354 21 6 -0.000000351 -0.000000765 -0.000000310 22 6 -0.000000287 -0.000000786 -0.000000356 23 6 -0.000000182 -0.000000319 -0.000000101 24 6 0.000000094 -0.000000072 0.000000120 25 6 0.000000143 -0.000000284 -0.000000178 26 6 0.000000267 0.000000365 0.000000122 27 6 0.000000545 0.000000760 0.000000283 28 6 0.000000668 0.000000987 0.000000437 29 6 0.000000637 0.000000819 0.000000286 30 6 0.000000377 0.000000416 0.000000106 31 6 0.000000185 0.000000187 0.000000068 32 1 -0.000001036 0.000000854 0.000001288 33 1 -0.000000625 0.000000421 0.000000765 34 1 0.000000170 0.000000135 0.000000100 35 1 0.000000145 -0.000000507 -0.000000481 36 1 -0.000000347 -0.000001358 -0.000000906 37 1 -0.000000604 -0.000001109 -0.000000562 38 1 -0.000000662 -0.000000900 -0.000000416 39 1 0.000000217 0.000000280 0.000000060 40 1 0.000000311 0.000000071 -0.000000181 41 1 0.000000609 0.000000887 0.000000363 42 1 0.000000756 0.000001008 0.000000377 43 1 0.000000309 0.000000266 0.000000042 44 1 -0.000000536 -0.000000246 0.000000107 45 1 -0.000000571 -0.000000260 0.000000149 46 1 0.000000932 0.000000039 -0.000000450 47 1 0.000000914 -0.000000387 -0.000000872 48 1 0.000000959 0.000000031 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001367 RMS 0.000000561 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 0.000000042 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -4.55D-11 DEPred=-2.79D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.71647250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.640981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972966 6.685673 2 9 0 -2.018489 10.802726 2.800189 3 9 0 2.366577 9.395219 -0.054845 4 8 0 1.083378 8.432579 4.455566 5 7 0 1.115330 11.190451 5.099052 6 7 0 2.097018 10.918154 5.982096 7 7 0 2.730043 12.575653 4.579135 8 7 0 -0.484681 7.382119 6.489046 9 7 0 3.758509 4.215862 11.982160 10 6 0 3.039209 11.773544 5.629290 11 6 0 1.511142 12.175293 4.271203 12 6 0 -0.112706 10.433345 5.106645 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349036 8.335052 4.371637 15 6 0 -1.352170 7.108865 3.451824 16 6 0 -1.469123 7.889809 5.802129 17 6 0 -2.181894 7.279904 8.045554 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977799 4.698286 11.269392 20 6 0 0.125556 6.445498 8.681324 21 6 0 -0.111893 6.374197 10.061048 22 6 0 0.817388 5.800590 10.912232 23 6 0 2.015280 5.290111 10.393831 24 6 0 2.267853 5.364701 9.018326 25 6 0 1.329318 5.937625 8.175088 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173933 9.306748 1.963452 28 6 0 1.281483 9.742304 0.651787 29 6 0 0.308411 10.522354 0.047123 30 6 0 -0.810994 10.873872 0.793773 31 6 0 -0.916155 10.437338 2.103755 32 1 0 3.982964 11.823869 6.155262 33 1 0 0.886130 12.564632 3.479446 34 1 0 0.931541 8.013623 5.323169 35 1 0 -2.212458 8.963226 4.133945 36 1 0 -2.731945 7.071859 8.951963 37 1 0 -1.024004 6.787132 10.479761 38 1 0 0.627652 5.752035 11.979099 39 1 0 3.196186 4.971128 8.618307 40 1 0 1.519932 5.990317 7.109035 41 1 0 1.954615 8.701582 2.407151 42 1 0 0.428276 10.844594 -0.981048 43 1 0 -1.604695 11.481727 0.373491 44 1 0 -0.937383 11.088952 4.820666 45 1 0 -0.265810 10.108328 6.137469 46 1 0 -0.463404 6.500619 3.634179 47 1 0 -2.239514 6.496782 3.633175 48 1 0 -1.354676 7.415214 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898398 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430685 3.905883 5.599208 2.832129 0.000000 6 N 5.895804 5.203388 6.231906 3.088016 1.348193 7 N 7.617020 5.371822 5.632143 4.460026 2.190068 8 N 2.554162 5.259352 7.416519 2.774404 4.358384 9 N 9.345094 12.691299 13.177735 9.032532 10.149308 10 C 7.181372 5.875934 6.198246 4.045361 2.079052 11 C 6.595163 4.062771 5.212991 3.771588 1.346074 12 C 4.082153 3.014662 5.819410 2.420245 1.442685 13 C 4.030377 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714199 3.809622 5.599395 2.948154 5.045915 16 C 1.736538 4.218831 7.161215 2.936511 4.250642 17 C 1.714008 6.320667 9.527834 4.987852 5.903045 18 C 2.541483 6.340432 8.785208 4.086974 5.318443 19 C 8.186117 11.573870 12.274898 7.997624 9.148229 20 C 3.980877 7.626933 9.489135 4.766859 6.027181 21 C 4.697982 8.715908 10.844385 6.089913 7.023090 22 C 6.071661 9.943279 11.644660 6.977581 7.932996 23 C 6.761598 10.213893 11.231659 6.782811 7.978635 24 C 6.292321 9.306453 9.928609 5.624379 7.115363 25 C 4.977391 7.985396 8.986805 4.485545 6.090974 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642537 3.658382 28 C 7.585746 4.077983 1.340607 4.027824 4.680054 29 C 7.827120 3.615584 2.348804 4.939848 5.159404 30 C 6.910542 2.342822 3.606040 4.791377 4.727195 31 C 5.590318 1.354131 4.064713 3.680789 3.696744 32 H 7.958653 6.951021 6.861230 4.774664 3.120917 33 H 6.794824 3.464464 4.972737 4.250362 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190022 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051928 6.827097 37 H 4.422245 8.722947 11.369964 6.590863 7.274476 38 H 6.770293 10.805736 12.693009 7.999784 8.783465 39 H 7.118044 9.749403 9.771612 5.811541 7.442788 40 H 4.918924 7.365179 7.976926 3.632647 5.589735 41 H 6.558010 4.511634 2.590805 2.242191 3.761010 42 H 8.860998 4.504017 2.591438 5.983624 6.128563 43 H 7.348244 2.553650 4.506439 5.760762 5.460247 44 H 4.157616 2.309338 6.128254 3.357542 2.073989 45 H 3.482601 3.832951 6.766295 2.730795 2.038835 46 H 4.209663 4.649942 5.476898 2.607620 5.160696 47 H 3.466774 4.391341 6.574079 3.932588 5.952672 48 H 4.608275 3.474730 4.879400 3.345546 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407460 6.399610 0.000000 9 N 9.147788 11.213770 7.629164 0.000000 10 C 1.320563 1.357126 5.695751 9.899237 0.000000 11 C 2.202454 1.319406 5.645941 11.307610 2.083457 12 C 2.425765 3.598468 3.370367 10.045701 3.464658 13 C 3.299295 4.400741 2.971882 10.016486 4.284943 14 C 4.597965 5.887668 2.477622 10.048622 5.715033 15 C 5.727989 6.915277 3.170477 10.356406 6.766446 16 C 4.681947 6.409825 1.303353 8.889252 5.953010 17 C 5.983628 8.011751 2.305145 7.757165 7.300071 18 C 5.197031 7.331410 1.377311 6.860092 6.498365 19 C 8.210848 10.337980 6.484091 1.162016 9.048413 20 C 5.583650 7.822411 2.460840 5.391210 6.796495 21 C 6.493434 8.751345 3.730158 4.830020 7.663084 22 C 7.220329 9.469311 4.874545 3.508034 8.277809 23 C 7.151570 9.348835 5.086615 2.591456 8.110744 24 C 6.331566 8.480441 4.247785 3.510868 7.290667 25 C 5.495838 7.678302 2.867035 4.833140 6.592629 26 C 4.047789 4.375078 4.429344 11.356323 4.673514 27 C 4.426987 4.466432 5.190009 11.531334 4.796113 28 C 5.519051 5.054726 6.539373 12.847357 5.656066 29 C 6.211254 5.533486 7.210301 13.932699 6.339031 30 C 5.947873 5.455636 6.688419 13.798169 6.246255 31 C 4.934767 4.898434 5.362025 12.575457 5.464407 32 H 2.099310 2.149225 6.308756 9.585660 1.081598 33 H 3.231160 2.146963 6.147784 12.257596 3.143788 34 H 3.198253 4.959870 1.940039 8.170490 4.321224 35 H 5.080254 6.138089 3.321387 10.944605 6.141168 36 H 6.850765 8.902061 3.348495 7.711343 8.151822 37 H 6.858215 9.078394 4.070710 5.633921 8.056119 38 H 8.050582 10.283059 5.833965 3.487420 9.077128 39 H 6.597340 8.623283 4.888293 3.493156 7.431805 40 H 5.087888 7.157613 2.517931 5.648651 6.159834 41 H 4.208765 4.508572 4.934877 10.726439 4.582081 42 H 7.160691 6.261815 8.283992 14.935706 7.167740 43 H 6.743644 6.137920 7.447229 14.707751 7.019574 44 H 3.253564 3.964673 4.090115 10.980790 4.115315 45 H 2.502581 4.182252 2.757485 9.223703 3.735550 46 H 5.619884 6.927993 2.987936 9.629821 6.637206 47 H 6.623554 7.908477 3.466880 10.530167 7.726163 48 H 6.082400 6.931895 4.177891 11.320035 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914954 2.558541 1.532841 0.000000 16 C 5.439769 2.965323 2.520032 1.502987 2.479412 17 C 7.200630 4.781518 4.814409 3.912116 4.671194 18 C 6.653076 4.379660 4.269474 3.668592 4.344504 19 C 10.345596 8.967807 8.932334 8.917768 9.256019 20 C 7.362035 5.360786 5.283602 4.931353 5.474614 21 C 8.355194 6.404904 6.529012 6.143686 6.764605 22 C 9.231543 7.485475 7.596211 7.341408 7.878848 23 C 9.227484 7.676947 7.631445 7.540366 7.927108 24 C 8.336184 6.830774 6.599278 6.595195 6.865320 25 C 7.360834 5.630832 5.342897 5.233304 5.556203 26 C 3.298547 2.513518 1.523521 2.534445 2.996441 27 C 3.697022 3.578312 2.531584 3.620624 3.664305 28 C 4.367190 4.718798 3.806458 4.768362 4.659542 29 C 4.692719 5.077796 4.349494 5.121800 5.099159 30 C 4.379330 4.391188 3.847978 4.419978 4.640408 31 C 3.689185 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212157 6.616902 7.616003 33 H 1.081251 2.861439 3.567829 4.866345 5.897130 34 H 4.331520 2.644312 1.922165 2.491939 3.088018 35 H 4.919492 2.741596 2.168124 1.093890 2.155003 36 H 8.121474 5.739902 5.873735 4.948482 5.670686 37 H 8.602641 6.557111 6.819665 6.309586 7.042947 38 H 10.072262 8.348259 8.559031 8.273618 8.858618 39 H 8.581182 7.288097 6.941291 7.071721 7.207635 40 H 6.804947 5.139608 4.623207 4.606747 4.782815 41 H 3.967118 3.815768 2.721549 3.861044 3.816139 42 H 5.525351 6.125503 5.433292 6.173158 6.064323 43 H 5.038018 5.072265 4.697019 5.094319 5.353673 44 H 2.734468 1.091648 2.187360 2.820470 4.229287 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042066 4.213962 2.776884 2.166411 1.092301 47 H 6.835202 4.710727 3.511545 2.171984 1.093121 48 H 5.861903 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027776 2.501814 3.716849 1.401822 22 C 5.975460 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236133 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573432 8.982761 8.551636 12.922256 9.550058 30 C 5.866975 8.208794 7.960306 12.737009 9.094014 31 C 4.524782 6.846639 6.606908 11.493846 7.764301 32 H 6.732518 7.888365 6.999169 8.828285 7.084311 33 H 5.726784 7.628268 7.211460 11.266665 8.067330 34 H 2.451106 4.200381 3.185384 7.108882 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826413 2.740236 2.728118 4.582709 2.161614 38 H 6.864511 5.069587 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674020 3.406832 40 H 3.774987 4.030337 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778169 6.913799 42 H 7.638218 10.049853 9.628575 13.940963 10.620976 43 H 6.510788 8.766357 8.659654 13.628461 9.868001 44 H 3.388294 5.143691 5.011396 9.887129 6.131572 45 H 2.546025 3.913074 3.528332 8.131800 4.476683 46 H 2.764295 4.797991 4.187317 8.566607 5.081691 47 H 2.690425 4.481705 4.391623 9.421610 5.574943 48 H 3.434131 5.704595 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037581 9.080589 9.038036 7.930079 6.717740 27 C 8.707713 9.617740 9.376168 8.155222 7.068207 28 C 10.090582 11.001328 10.736289 9.493962 8.430772 29 C 10.847237 11.857685 11.719391 10.532012 9.387534 30 C 10.325610 11.435603 11.459814 10.366945 9.134072 31 C 8.970757 10.104151 10.188848 9.147724 7.883568 32 H 7.856332 8.302380 8.032885 7.270461 6.765309 33 H 9.090381 10.050039 10.099622 9.188436 8.134045 34 H 5.120935 6.012335 5.856929 4.738851 3.549850 35 H 6.800441 8.070155 8.399507 7.541866 6.166787 36 H 2.929416 4.249300 5.271600 5.283633 4.287642 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262525 9.057893 8.684979 7.412188 6.426472 42 H 11.924937 12.924530 12.757693 11.549925 10.427130 43 H 11.052786 12.215025 12.322643 11.275984 10.010514 44 H 7.097320 8.255492 8.567668 7.788513 6.551812 45 H 5.418662 6.521371 6.821672 6.100884 4.908267 46 H 6.437716 7.422972 7.300828 6.143217 4.914332 47 H 6.771953 7.925528 8.078724 7.113214 5.803290 48 H 7.827888 8.929390 8.929055 7.816105 6.534945 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649023 5.638956 6.474501 7.246078 7.254660 33 H 3.121896 3.604840 4.014660 4.035529 3.598852 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295110 8.312033 9.598531 10.022268 9.203338 37 H 8.338194 9.149147 10.518431 11.160965 10.514998 38 H 10.059359 10.641785 12.027375 12.854179 12.386059 39 H 8.155186 8.195987 9.481332 10.612283 10.588825 40 H 5.897024 6.131513 7.471969 8.478074 8.316542 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320588 3.653294 4.737913 5.443989 5.226286 47 H 4.006246 4.726045 5.640878 5.962962 5.409417 48 H 2.663620 3.188237 3.928230 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506808 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951923 4.910505 0.000000 35 H 2.824018 7.117040 4.795805 3.492954 0.000000 36 H 7.843564 8.688679 8.556253 5.241774 5.201964 37 H 9.137456 8.315031 9.275372 5.649679 6.813016 38 H 11.038924 9.057724 10.895981 7.036230 8.940046 39 H 9.446173 7.324321 9.455451 5.024274 8.080827 40 H 7.124840 6.403635 7.536395 2.762117 5.623174 41 H 3.368415 5.283106 4.149052 3.165932 4.518271 42 H 3.389596 8.032541 4.802517 6.928984 6.056086 43 H 2.135099 8.047849 4.125996 6.554353 4.566534 44 H 2.794040 5.150831 2.702167 3.633598 2.572181 45 H 4.099030 4.582082 3.798090 2.546473 3.019074 46 H 4.247934 7.379908 6.214293 2.662281 3.061599 47 H 4.429265 8.570765 6.827305 3.900317 2.516913 48 H 3.068389 7.874455 5.718105 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309177 0.000000 38 H 4.710880 2.459149 0.000000 39 H 6.298185 4.957104 4.301407 0.000000 40 H 4.758632 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815005 10.103606 7.350935 5.444963 42 H 11.085362 12.244275 13.926210 11.589070 9.497640 43 H 9.711220 11.158544 13.134035 11.550469 9.235065 44 H 6.035321 7.109044 9.065053 8.302785 6.105007 45 H 4.819060 5.519121 7.341676 6.673140 4.592476 46 H 5.809597 6.874471 8.449170 6.369731 4.033442 47 H 5.372402 6.959705 8.856056 7.531665 5.145050 48 H 6.701142 8.108014 9.919669 8.081799 5.695756 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965285 4.514083 0.000000 45 H 4.563386 7.190072 6.074725 1.773867 0.000000 46 H 3.492371 6.400433 6.061853 4.762899 4.395574 47 H 4.894384 6.878345 5.989842 4.918710 4.817703 48 H 3.550517 5.137170 4.551642 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210933083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000023 0.000006 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3602 3436. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2202 1115. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000179 -0.000001077 -0.000000789 2 9 -0.000000062 -0.000000188 -0.000000177 3 9 0.000000895 0.000001400 0.000000601 4 8 0.000000251 0.000000438 0.000000048 5 7 -0.000000543 -0.000000003 0.000000627 6 7 -0.000000827 0.000000493 0.000000615 7 7 -0.000000563 0.000000476 0.000000820 8 7 -0.000000042 -0.000000384 -0.000000348 9 7 -0.000000270 -0.000000129 0.000000065 10 6 -0.000001035 0.000000837 0.000001340 11 6 -0.000000965 0.000000738 0.000001068 12 6 -0.000000259 -0.000000022 0.000000168 13 6 0.000000095 0.000000056 0.000000088 14 6 0.000000299 -0.000000338 -0.000000410 15 6 0.000000769 -0.000000194 -0.000000541 16 6 0.000000185 -0.000000551 -0.000000369 17 6 -0.000000139 -0.000001046 -0.000000734 18 6 0.000000021 -0.000000681 -0.000000534 19 6 -0.000000218 -0.000000123 -0.000000024 20 6 -0.000000125 -0.000000544 -0.000000454 21 6 -0.000000412 -0.000000834 -0.000000471 22 6 -0.000000485 -0.000000699 -0.000000316 23 6 -0.000000126 -0.000000380 -0.000000119 24 6 0.000000036 -0.000000010 -0.000000087 25 6 0.000000038 -0.000000096 -0.000000184 26 6 0.000000325 0.000000294 0.000000121 27 6 0.000000532 0.000000748 0.000000347 28 6 0.000000765 0.000000993 0.000000275 29 6 0.000000617 0.000000807 0.000000338 30 6 0.000000354 0.000000410 0.000000154 31 6 0.000000207 0.000000223 -0.000000064 32 1 -0.000000991 0.000000852 0.000001273 33 1 -0.000000673 0.000000487 0.000000698 34 1 0.000000093 0.000000186 0.000000079 35 1 0.000000178 -0.000000452 -0.000000466 36 1 -0.000000414 -0.000001330 -0.000000845 37 1 -0.000000631 -0.000001149 -0.000000547 38 1 -0.000000671 -0.000000941 -0.000000356 39 1 0.000000265 0.000000293 0.000000071 40 1 0.000000333 0.000000056 -0.000000071 41 1 0.000000599 0.000000892 0.000000402 42 1 0.000000771 0.000001014 0.000000375 43 1 0.000000313 0.000000268 0.000000033 44 1 -0.000000545 -0.000000242 0.000000147 45 1 -0.000000538 -0.000000253 0.000000057 46 1 0.000000903 0.000000099 -0.000000491 47 1 0.000000928 -0.000000409 -0.000000874 48 1 0.000000942 0.000000014 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001400 RMS 0.000000564 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 0.000000047 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= 6.05D-11 DEPred=-1.64D-11 R=-3.69D+00 Trust test=-3.69D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.74540725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177672D-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 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 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0.01295 -0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.405265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972965 6.685675 2 9 0 -2.018490 10.802731 2.800186 3 9 0 2.366573 9.395210 -0.054846 4 8 0 1.083373 8.432579 4.455566 5 7 0 1.115337 11.190446 5.099052 6 7 0 2.097016 10.918150 5.982106 7 7 0 2.730068 12.575625 4.579128 8 7 0 -0.484684 7.382126 6.489049 9 7 0 3.758518 4.215875 11.982157 10 6 0 3.039217 11.773526 5.629297 11 6 0 1.511162 12.175277 4.271196 12 6 0 -0.112704 10.433349 5.106642 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349042 8.335058 4.371640 15 6 0 -1.352183 7.108871 3.451827 16 6 0 -1.469127 7.889814 5.802132 17 6 0 -2.181897 7.279901 8.045555 18 6 0 -0.861542 7.036550 7.767931 19 6 0 2.977806 4.698298 11.269390 20 6 0 0.125556 6.445501 8.681325 21 6 0 -0.111910 6.374160 10.061044 22 6 0 0.817373 5.800556 10.912226 23 6 0 2.015286 5.290119 10.393830 24 6 0 2.267875 5.364749 9.018331 25 6 0 1.329337 5.937670 8.175093 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173928 9.306743 1.963451 28 6 0 1.281479 9.742298 0.651785 29 6 0 0.308409 10.522349 0.047121 30 6 0 -0.810995 10.873871 0.793769 31 6 0 -0.916157 10.437339 2.103752 32 1 0 3.982970 11.823848 6.155274 33 1 0 0.886160 12.564614 3.479431 34 1 0 0.931534 8.013625 5.323169 35 1 0 -2.212462 8.963235 4.133951 36 1 0 -2.731949 7.071856 8.951963 37 1 0 -1.024039 6.787059 10.479754 38 1 0 0.627622 5.751969 11.979090 39 1 0 3.196223 4.971210 8.618315 40 1 0 1.519966 5.990391 7.109045 41 1 0 1.954609 8.701576 2.407152 42 1 0 0.428276 10.844588 -0.981051 43 1 0 -1.604694 11.481727 0.373487 44 1 0 -0.937377 11.088960 4.820663 45 1 0 -0.265811 10.108334 6.137467 46 1 0 -0.463417 6.500624 3.634177 47 1 0 -2.239527 6.496788 3.633183 48 1 0 -1.354695 7.415219 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430692 3.905890 5.599208 2.832125 0.000000 6 N 5.895805 5.203395 6.231918 3.088019 1.348193 7 N 7.617029 5.371833 5.632131 4.460012 2.190068 8 N 2.554162 5.259354 7.416518 2.774402 4.358378 9 N 9.345096 12.691300 13.177727 9.032529 10.149295 10 C 7.181374 5.875944 6.198252 4.045356 2.079052 11 C 6.595174 4.062783 5.212979 3.771576 1.346074 12 C 4.082163 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714193 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218834 7.161216 2.936510 4.250641 17 C 1.714008 6.320674 9.527833 4.987852 5.903049 18 C 2.541483 6.340437 8.785206 4.086974 5.318442 19 C 8.186118 11.573871 12.274890 7.997621 9.148216 20 C 3.980877 7.626937 9.489132 4.766857 6.027176 21 C 4.697981 8.715925 10.844393 6.089924 7.023113 22 C 6.071661 9.943293 11.644665 6.977590 7.933013 23 C 6.761599 10.213895 11.231652 6.782809 7.978624 24 C 6.292323 9.306444 9.928590 5.624362 7.115324 25 C 4.977393 7.985386 8.986787 4.485527 6.090934 26 C 5.255761 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642537 3.658382 28 C 7.585749 4.077983 1.340607 4.027823 4.680056 29 C 7.827125 3.615584 2.348804 4.939848 5.159408 30 C 6.910548 2.342822 3.606040 4.791376 4.727201 31 C 5.590324 1.354131 4.064713 3.680789 3.696750 32 H 7.958652 6.951030 6.861240 4.774660 3.120917 33 H 6.794841 3.464477 4.972712 4.250347 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190017 35 H 2.837852 2.280416 6.220947 3.353738 4.118997 36 H 2.449669 7.229994 10.607333 6.051929 6.827102 37 H 4.422243 8.722977 11.369983 6.590885 7.274524 38 H 6.770291 10.805757 12.693021 7.999799 8.783497 39 H 7.118047 9.749384 9.771582 5.811514 7.442728 40 H 4.918928 7.365158 7.976896 3.632608 5.589666 41 H 6.558010 4.511634 2.590806 2.242189 3.761008 42 H 8.861003 4.504017 2.591438 5.983623 6.128566 43 H 7.348252 2.553650 4.506439 5.760762 5.460254 44 H 4.157631 2.309342 6.128251 3.357542 2.073989 45 H 3.482609 3.832951 6.766294 2.730795 2.038834 46 H 4.209660 4.649938 5.476894 2.607621 5.160694 47 H 3.466764 4.391342 6.574083 3.932589 5.952672 48 H 4.608268 3.474725 4.879407 3.345552 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407452 6.399598 0.000000 9 N 9.147770 11.213741 7.629165 0.000000 10 C 1.320563 1.357126 5.695740 9.899208 0.000000 11 C 2.202454 1.319406 5.645934 11.307591 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299299 4.400735 2.971881 10.016484 4.284943 14 C 4.597965 5.887665 2.477623 10.048623 5.715032 15 C 5.727992 6.915272 3.170479 10.356410 6.766446 16 C 4.681942 6.409821 1.303353 8.889253 5.953005 17 C 5.983625 8.011754 2.305145 7.757166 7.300069 18 C 5.197024 7.331404 1.377311 6.860092 6.498356 19 C 8.210830 10.337953 6.484091 1.162016 9.048386 20 C 5.583639 7.822399 2.460840 5.391210 6.796481 21 C 6.493453 8.751366 3.730162 4.830019 7.663103 22 C 7.220342 9.469324 4.874548 3.508034 8.277820 23 C 7.151554 9.348811 5.086616 2.591456 8.110720 24 C 6.331518 8.480382 4.247783 3.510868 7.290607 25 C 5.495789 7.678246 2.867031 4.833140 6.592571 26 C 4.047799 4.375075 4.429344 11.356320 4.673520 27 C 4.426997 4.466422 5.190007 11.531328 4.796118 28 C 5.519062 5.054719 6.539372 12.847350 5.656073 29 C 6.211265 5.533486 7.210300 13.932694 6.339042 30 C 5.947883 5.455642 6.688420 13.798166 6.246266 31 C 4.934776 4.898440 5.362026 12.575456 5.464417 32 H 2.099310 2.149225 6.308743 9.585625 1.081598 33 H 3.231160 2.146964 6.147779 12.257579 3.143788 34 H 3.198252 4.959856 1.940036 8.170488 4.321216 35 H 5.080253 6.138090 3.321386 10.944605 6.141167 36 H 6.850762 8.902067 3.348495 7.711347 8.151821 37 H 6.858260 9.078447 4.070717 5.633920 8.056168 38 H 8.050613 10.283093 5.833969 3.487420 9.077159 39 H 6.597269 8.623194 4.888289 3.493157 7.431715 40 H 5.087808 7.157523 2.517924 5.648651 6.159743 41 H 4.208774 4.508556 4.934874 10.726432 4.582082 42 H 7.160702 6.261816 8.283992 14.935700 7.167751 43 H 6.743655 6.137931 7.447231 14.707749 7.019587 44 H 3.253562 3.964677 4.090118 10.980790 4.115315 45 H 2.502577 4.182253 2.757485 9.223703 3.735548 46 H 5.619886 6.927981 2.987941 9.629828 6.637202 47 H 6.623555 7.908473 3.466881 10.530170 7.726162 48 H 6.082408 6.931893 4.177894 11.320041 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200637 4.781527 4.814412 3.912116 4.671190 18 C 6.653075 4.379664 4.269476 3.668593 4.344504 19 C 10.345578 8.967805 8.932332 8.917769 9.256023 20 C 7.362029 5.360788 5.283602 4.931353 5.474616 21 C 8.355218 6.404928 6.529026 6.143691 6.764601 22 C 9.231560 7.485494 7.596222 7.341411 7.878846 23 C 9.227469 7.676946 7.631444 7.540366 7.927112 24 C 8.336138 6.830751 6.599264 6.595192 6.865329 25 C 7.360789 5.630808 5.342881 5.233301 5.556213 26 C 3.298545 2.513518 1.523521 2.534446 2.996441 27 C 3.697012 3.578311 2.531584 3.620625 3.664306 28 C 4.367183 4.718798 3.806458 4.768363 4.659543 29 C 4.692718 5.077796 4.349494 5.121802 5.099159 30 C 4.379334 4.391189 3.847979 4.419980 4.640407 31 C 3.689190 3.108521 2.562031 3.122545 3.617475 32 H 3.127793 4.450581 5.212157 6.616900 7.616003 33 H 1.081251 2.861440 3.567822 4.866344 5.897124 34 H 4.331509 2.644311 1.922164 2.491938 3.088019 35 H 4.919495 2.741595 2.168124 1.093890 2.155003 36 H 8.121483 5.739911 5.873738 4.948482 5.670681 37 H 8.602693 6.557156 6.819691 6.309595 7.042940 38 H 10.072297 8.348289 8.559048 8.273623 8.858613 39 H 8.581111 7.288059 6.941267 7.071716 7.207648 40 H 6.804872 5.139562 4.623176 4.606740 4.782832 41 H 3.967103 3.815766 2.721548 3.861044 3.816140 42 H 5.525349 6.125503 5.433292 6.173160 6.064324 43 H 5.038026 5.072267 4.697020 5.094321 5.353672 44 H 2.734473 1.091648 2.187360 2.820473 4.229289 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042057 4.213962 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171985 1.093121 48 H 5.861902 4.238158 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241376 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125652 8.527966 7.909055 11.876573 8.756628 29 C 6.573434 8.982764 8.551637 12.922251 9.550057 30 C 5.866978 8.208799 7.960309 12.737007 9.094015 31 C 4.524784 6.846644 6.606911 11.493844 7.764302 32 H 6.732511 7.888359 6.999156 8.828251 7.084292 33 H 5.726785 7.628279 7.211463 11.266649 8.067326 34 H 2.451103 4.200379 3.185382 7.108880 3.792864 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593830 2.150249 41 H 4.889460 7.136065 6.280205 9.778161 6.913795 42 H 7.638220 10.049856 9.628576 13.940958 10.620975 43 H 6.510791 8.766363 8.659658 13.628460 9.868004 44 H 3.388300 5.143704 5.011405 9.887129 6.131578 45 H 2.546026 3.913082 3.528337 8.131800 4.476686 46 H 2.764296 4.797989 4.187320 8.566614 5.081695 47 H 2.690423 4.481697 4.391620 9.421612 5.574941 48 H 3.434131 5.704591 5.400961 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080598 9.038034 7.930065 6.717725 27 C 8.707723 9.617747 9.376163 8.155205 7.068189 28 C 10.090592 11.001335 10.736284 9.493945 8.430756 29 C 10.847248 11.857693 11.719388 10.531997 9.387518 30 C 10.325623 11.435614 11.459812 10.366932 9.134059 31 C 8.970771 10.104162 10.188848 9.147711 7.883555 32 H 7.856347 8.302388 8.032855 7.270393 6.765244 33 H 9.090407 10.050057 10.099610 9.188395 8.134005 34 H 5.120945 6.012343 5.856928 4.738837 3.549832 35 H 6.800445 8.070158 8.399507 7.541862 6.166783 36 H 2.929410 4.249296 5.271603 5.283640 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057898 8.684973 7.412169 6.426452 42 H 11.924948 12.924539 12.757689 11.549909 10.427115 43 H 11.052801 12.215037 12.322643 11.275972 10.010502 44 H 7.097347 8.255514 8.567670 7.788495 6.551792 45 H 5.418689 6.521393 6.821673 6.100864 4.908243 46 H 6.437715 7.422972 7.300835 6.143230 4.914346 47 H 6.771941 7.925518 8.078726 7.113227 5.803304 48 H 7.827886 8.929390 8.929060 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638964 6.474511 7.246091 7.254673 33 H 3.121886 3.604820 4.014640 4.035517 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994001 5.048545 4.095296 36 H 7.295113 8.312033 9.598533 10.022270 9.203343 37 H 8.338218 9.149168 10.518452 11.160988 10.515023 38 H 10.059375 10.641799 12.027389 12.854194 12.386076 39 H 8.155162 8.195959 9.481304 10.612256 10.588801 40 H 5.896994 6.131482 7.471940 8.478047 8.316517 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910841 4.965857 4.034613 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320583 3.653290 4.737908 5.443984 5.226281 47 H 4.006247 4.726047 5.640882 5.962966 5.409420 48 H 2.663622 3.188243 3.928236 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951915 4.910492 0.000000 35 H 2.824021 7.117038 4.795809 3.492951 0.000000 36 H 7.843569 8.688674 8.556268 5.241773 5.201964 37 H 9.137483 8.315077 9.275426 5.649699 6.813025 38 H 11.038942 9.057754 10.896017 7.036244 8.940051 39 H 9.446151 7.324220 9.455385 5.024251 8.080820 40 H 7.124815 6.403537 7.536326 2.762079 5.623166 41 H 3.368415 5.283110 4.149027 3.165931 4.518272 42 H 3.389596 8.032555 4.802505 6.928984 6.056090 43 H 2.135099 8.047863 4.126001 6.554352 4.566538 44 H 2.794041 5.150831 2.702173 3.633597 2.572183 45 H 4.099030 4.582079 3.798092 2.546472 3.019069 46 H 4.247929 7.379905 6.214281 2.662283 3.061599 47 H 4.429267 8.570763 6.827303 3.900316 2.516915 48 H 3.068387 7.874461 5.718099 3.756730 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309158 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815023 10.103617 7.350904 5.444928 42 H 11.085365 12.244297 13.926226 11.589044 9.497614 43 H 9.711227 11.158571 13.134054 11.550447 9.235042 44 H 6.035335 7.109091 9.065086 8.302751 6.104968 45 H 4.819069 5.519169 7.341709 6.673105 4.592430 46 H 5.809595 6.874465 8.449167 6.369749 4.033466 47 H 5.372393 6.959684 8.856040 7.531686 5.145078 48 H 6.701137 8.108010 9.919667 8.081811 5.695771 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514083 0.000000 45 H 4.563385 7.190071 6.074725 1.773866 0.000000 46 H 3.492368 6.400427 6.061848 4.762900 4.395575 47 H 4.894386 6.878349 5.989845 4.918714 4.817701 48 H 3.550524 5.137172 4.551639 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213073236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000019 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1351 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000104 -0.000001014 -0.000000804 2 9 0.000000019 -0.000000251 -0.000000142 3 9 0.000000993 0.000001362 0.000000535 4 8 0.000000237 0.000000253 0.000000254 5 7 -0.000000737 0.000000618 0.000000584 6 7 -0.000000617 0.000000264 0.000000780 7 7 -0.000001232 0.000001129 0.000001413 8 7 0.000000106 -0.000000373 -0.000000298 9 7 -0.000000230 -0.000000084 0.000000086 10 6 -0.000000750 0.000000461 0.000000923 11 6 -0.000000471 0.000000139 0.000000479 12 6 -0.000000556 -0.000000107 0.000000233 13 6 0.000000086 0.000000171 -0.000000034 14 6 0.000000279 -0.000000217 -0.000000383 15 6 0.000000852 -0.000000109 -0.000000578 16 6 0.000000059 -0.000000546 -0.000000583 17 6 -0.000000218 -0.000001103 -0.000000714 18 6 -0.000000127 -0.000000653 -0.000000454 19 6 -0.000000242 -0.000000241 -0.000000019 20 6 -0.000000173 -0.000000544 -0.000000337 21 6 -0.000000416 -0.000000806 -0.000000423 22 6 -0.000000412 -0.000000712 -0.000000306 23 6 -0.000000239 -0.000000269 -0.000000157 24 6 0.000000072 -0.000000045 -0.000000087 25 6 0.000000132 -0.000000200 -0.000000160 26 6 0.000000264 0.000000382 0.000000095 27 6 0.000000541 0.000000758 0.000000275 28 6 0.000000659 0.000000980 0.000000488 29 6 0.000000644 0.000000833 0.000000260 30 6 0.000000378 0.000000410 0.000000114 31 6 0.000000176 0.000000178 0.000000119 32 1 -0.000001019 0.000000873 0.000001301 33 1 -0.000000598 0.000000411 0.000000781 34 1 0.000000236 0.000000180 -0.000000002 35 1 0.000000146 -0.000000476 -0.000000491 36 1 -0.000000337 -0.000001357 -0.000000881 37 1 -0.000000608 -0.000001103 -0.000000560 38 1 -0.000000657 -0.000000909 -0.000000360 39 1 0.000000258 0.000000261 0.000000067 40 1 0.000000303 0.000000068 -0.000000173 41 1 0.000000603 0.000000901 0.000000349 42 1 0.000000758 0.000001011 0.000000368 43 1 0.000000299 0.000000268 0.000000044 44 1 -0.000000544 -0.000000226 0.000000090 45 1 -0.000000598 -0.000000267 0.000000161 46 1 0.000000919 0.000000055 -0.000000481 47 1 0.000000912 -0.000000383 -0.000000845 48 1 0.000000952 0.000000030 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001413 RMS 0.000000564 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 0.000000044 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= -4.55D-12 DEPred=-1.41D-11 R= 3.24D-01 Trust test= 3.24D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.55001355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 -0.00518 D11 -3.13879 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3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000018 0.000004 NO Predicted change in Energy=-1.037907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972966 6.685674 2 9 0 -2.018490 10.802727 2.800189 3 9 0 2.366576 9.395218 -0.054845 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115332 11.190450 5.099052 6 7 0 2.097018 10.918153 5.982097 7 7 0 2.730049 12.575647 4.579133 8 7 0 -0.484682 7.382121 6.489047 9 7 0 3.758511 4.215865 11.982159 10 6 0 3.039211 11.773540 5.629292 11 6 0 1.511147 12.175288 4.271200 12 6 0 -0.112705 10.433346 5.106644 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349038 8.335054 4.371638 15 6 0 -1.352173 7.108866 3.451825 16 6 0 -1.469124 7.889810 5.802130 17 6 0 -2.181894 7.279903 8.045554 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977800 4.698288 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111897 6.374188 10.061047 22 6 0 0.817384 5.800582 10.912230 23 6 0 2.015281 5.290112 10.393830 24 6 0 2.267858 5.364713 9.018328 25 6 0 1.329322 5.937637 8.175089 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173932 9.306747 1.963452 28 6 0 1.281482 9.742303 0.651786 29 6 0 0.308410 10.522353 0.047123 30 6 0 -0.810994 10.873872 0.793772 31 6 0 -0.916155 10.437338 2.103754 32 1 0 3.982966 11.823865 6.155265 33 1 0 0.886138 12.564626 3.479441 34 1 0 0.931540 8.013623 5.323169 35 1 0 -2.212458 8.963228 4.133946 36 1 0 -2.731946 7.071858 8.951963 37 1 0 -1.024013 6.787114 10.479759 38 1 0 0.627644 5.752018 11.979097 39 1 0 3.196195 4.971148 8.618309 40 1 0 1.519941 5.990335 7.109038 41 1 0 1.954614 8.701581 2.407152 42 1 0 0.428276 10.844593 -0.981049 43 1 0 -1.604695 11.481727 0.373491 44 1 0 -0.937381 11.088954 4.820665 45 1 0 -0.265810 10.108330 6.137469 46 1 0 -0.463407 6.500619 3.634179 47 1 0 -2.239517 6.496784 3.633177 48 1 0 -1.354679 7.415215 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787179 0.000000 5 N 5.430686 3.905885 5.599208 2.832128 0.000000 6 N 5.895804 5.203390 6.231907 3.088016 1.348193 7 N 7.617022 5.371825 5.632140 4.460024 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358383 9 N 9.345095 12.691299 13.177733 9.032531 10.149306 10 C 7.181373 5.875937 6.198247 4.045360 2.079053 11 C 6.595166 4.062774 5.212986 3.771585 1.346074 12 C 4.082155 3.014662 5.819409 2.420245 1.442685 13 C 4.030378 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001171 5.875669 2.435816 3.841293 15 C 3.714197 3.809621 5.599396 2.948155 5.045915 16 C 1.736539 4.218831 7.161216 2.936511 4.250642 17 C 1.714008 6.320668 9.527834 4.987852 5.903046 18 C 2.541483 6.340432 8.785208 4.086974 5.318443 19 C 8.186117 11.573870 12.274896 7.997623 9.148226 20 C 3.980877 7.626934 9.489134 4.766858 6.027180 21 C 4.697982 8.715912 10.844387 6.089916 7.023096 22 C 6.071661 9.943282 11.644662 6.977584 7.933001 23 C 6.761598 10.213893 11.231657 6.782811 7.978632 24 C 6.292321 9.306450 9.928604 5.624375 7.115354 25 C 4.977391 7.985393 8.986801 4.485541 6.090964 26 C 5.255758 2.374225 3.622611 2.353468 3.021826 27 C 6.417352 3.623484 2.346008 2.642537 3.658381 28 C 7.585747 4.077983 1.340607 4.027824 4.680054 29 C 7.827121 3.615584 2.348804 4.939848 5.159405 30 C 6.910543 2.342822 3.606040 4.791376 4.727196 31 C 5.590319 1.354131 4.064713 3.680789 3.696745 32 H 7.958653 6.951023 6.861233 4.774663 3.120917 33 H 6.794828 3.464467 4.972728 4.250358 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190021 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827098 37 H 4.422244 8.722954 11.369969 6.590868 7.274488 38 H 6.770292 10.805741 12.693012 7.999788 8.783473 39 H 7.118045 9.749398 9.771605 5.811534 7.442774 40 H 4.918925 7.365173 7.976919 3.632637 5.589718 41 H 6.558010 4.511634 2.590806 2.242191 3.761009 42 H 8.860999 4.504018 2.591438 5.983624 6.128563 43 H 7.348245 2.553650 4.506439 5.760762 5.460248 44 H 4.157620 2.309339 6.128252 3.357542 2.073989 45 H 3.482603 3.832950 6.766294 2.730795 2.038835 46 H 4.209662 4.649941 5.476898 2.607621 5.160696 47 H 3.466771 4.391340 6.574080 3.932589 5.952672 48 H 4.608273 3.474729 4.879401 3.345546 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407459 6.399608 0.000000 9 N 9.147785 11.213764 7.629164 0.000000 10 C 1.320563 1.357126 5.695749 9.899231 0.000000 11 C 2.202454 1.319406 5.645939 11.307606 2.083457 12 C 2.425765 3.598468 3.370368 10.045701 3.464658 13 C 3.299295 4.400740 2.971882 10.016486 4.284943 14 C 4.597965 5.887668 2.477622 10.048622 5.715033 15 C 5.727989 6.915277 3.170477 10.356406 6.766446 16 C 4.681946 6.409824 1.303353 8.889252 5.953009 17 C 5.983628 8.011752 2.305145 7.757165 7.300071 18 C 5.197030 7.331409 1.377311 6.860092 6.498363 19 C 8.210844 10.337975 6.484091 1.162016 9.048407 20 C 5.583648 7.822408 2.460840 5.391210 6.796492 21 C 6.493439 8.751351 3.730159 4.830020 7.663089 22 C 7.220333 9.469315 4.874546 3.508034 8.277813 23 C 7.151567 9.348830 5.086615 2.591456 8.110739 24 C 6.331554 8.480427 4.247784 3.510868 7.290653 25 C 5.495827 7.678289 2.867034 4.833140 6.592615 26 C 4.047791 4.375077 4.429344 11.356322 4.673516 27 C 4.426988 4.466430 5.190009 11.531332 4.796114 28 C 5.519052 5.054725 6.539373 12.847355 5.656067 29 C 6.211255 5.533486 7.210301 13.932698 6.339034 30 C 5.947875 5.455638 6.688419 13.798168 6.246257 31 C 4.934769 4.898436 5.362025 12.575457 5.464410 32 H 2.099310 2.149225 6.308754 9.585653 1.081598 33 H 3.231160 2.146963 6.147783 12.257592 3.143788 34 H 3.198252 4.959867 1.940039 8.170489 4.321222 35 H 5.080254 6.138089 3.321387 10.944605 6.141168 36 H 6.850765 8.902063 3.348495 7.711344 8.151822 37 H 6.858227 9.078407 4.070712 5.633921 8.056132 38 H 8.050591 10.283068 5.833966 3.487421 9.077136 39 H 6.597322 8.623262 4.888292 3.493156 7.431783 40 H 5.087867 7.157591 2.517929 5.648651 6.159812 41 H 4.208765 4.508569 4.934877 10.726438 4.582081 42 H 7.160692 6.261815 8.283992 14.935704 7.167742 43 H 6.743646 6.137923 7.447229 14.707750 7.019577 44 H 3.253563 3.964673 4.090116 10.980790 4.115315 45 H 2.502581 4.182252 2.757486 9.223704 3.735550 46 H 5.619884 6.927991 2.987936 9.629822 6.637206 47 H 6.623554 7.908476 3.466880 10.530168 7.726163 48 H 6.082401 6.931894 4.177891 11.320035 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200632 4.781520 4.814409 3.912116 4.671193 18 C 6.653076 4.379661 4.269475 3.668593 4.344504 19 C 10.345592 8.967807 8.932333 8.917768 9.256019 20 C 7.362034 5.360786 5.283602 4.931353 5.474614 21 C 8.355200 6.404910 6.529015 6.143687 6.764603 22 C 9.231548 7.485480 7.596214 7.341409 7.878847 23 C 9.227481 7.676947 7.631445 7.540366 7.927109 24 C 8.336173 6.830768 6.599274 6.595194 6.865322 25 C 7.360823 5.630826 5.342893 5.233303 5.556205 26 C 3.298546 2.513518 1.523521 2.534445 2.996441 27 C 3.697018 3.578311 2.531584 3.620624 3.664306 28 C 4.367187 4.718798 3.806458 4.768362 4.659543 29 C 4.692717 5.077796 4.349494 5.121800 5.099159 30 C 4.379330 4.391188 3.847978 4.419978 4.640408 31 C 3.689185 3.108520 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212157 6.616902 7.616003 33 H 1.081251 2.861439 3.567827 4.866345 5.897128 34 H 4.331517 2.644312 1.922165 2.491939 3.088018 35 H 4.919493 2.741596 2.168124 1.093890 2.155003 36 H 8.121476 5.739904 5.873736 4.948482 5.670685 37 H 8.602654 6.557122 6.819671 6.309588 7.042945 38 H 10.072271 8.348267 8.559035 8.273619 8.858616 39 H 8.581164 7.288087 6.941285 7.071719 7.207638 40 H 6.804928 5.139597 4.623200 4.606745 4.782818 41 H 3.967112 3.815767 2.721548 3.861044 3.816139 42 H 5.525349 6.125503 5.433292 6.173158 6.064323 43 H 5.038019 5.072265 4.697019 5.094319 5.353673 44 H 2.734469 1.091648 2.187360 2.820470 4.229288 45 H 3.303461 1.091639 2.176962 2.726912 4.170090 46 H 6.042063 4.213963 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236134 6.556593 10.540035 7.376696 28 C 6.125651 8.527965 7.909055 11.876578 8.756629 29 C 6.573432 8.982761 8.551636 12.922255 9.550058 30 C 5.866976 8.208795 7.960307 12.737008 9.094014 31 C 4.524782 6.846640 6.606909 11.493845 7.764301 32 H 6.732517 7.888364 6.999166 8.828278 7.084307 33 H 5.726784 7.628271 7.211461 11.266661 8.067329 34 H 2.451106 4.200381 3.185384 7.108881 3.792866 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937838 37 H 4.826415 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280207 9.778167 6.913798 42 H 7.638218 10.049854 9.628575 13.940962 10.620975 43 H 6.510788 8.766358 8.659655 13.628461 9.868002 44 H 3.388296 5.143694 5.011399 9.887129 6.131574 45 H 2.546026 3.913076 3.528334 8.131801 4.476684 46 H 2.764295 4.797990 4.187317 8.566607 5.081691 47 H 2.690424 4.481704 4.391623 9.421611 5.574943 48 H 3.434131 5.704595 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037584 9.080591 9.038036 7.930076 6.717736 27 C 8.707715 9.617742 9.376167 8.155218 7.068202 28 C 10.090584 11.001330 10.736288 9.493958 8.430768 29 C 10.847240 11.857687 11.719390 10.532008 9.387530 30 C 10.325613 11.435606 11.459813 10.366941 9.134069 31 C 8.970760 10.104153 10.188848 9.147721 7.883564 32 H 7.856336 8.302383 8.032879 7.270445 6.765294 33 H 9.090388 10.050044 10.099619 9.188426 8.134035 34 H 5.120938 6.012337 5.856929 4.738847 3.549845 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143869 1.084241 41 H 8.262527 9.057895 8.684978 7.412183 6.426467 42 H 11.924940 12.924532 12.757692 11.549921 10.427126 43 H 11.052789 12.215028 12.322643 11.275980 10.010511 44 H 7.097327 8.255498 8.567669 7.788509 6.551807 45 H 5.418669 6.521377 6.821672 6.100879 4.908261 46 H 6.437715 7.422971 7.300829 6.143219 4.914335 47 H 6.771950 7.925526 8.078725 7.113217 5.803294 48 H 7.827887 8.929389 8.929055 7.816106 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649025 5.638958 6.474503 7.246081 7.254664 33 H 3.121892 3.604833 4.014653 4.035524 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203338 37 H 8.338199 9.149153 10.518436 11.160970 10.515004 38 H 10.059363 10.641789 12.027379 12.854182 12.386063 39 H 8.155180 8.195980 9.481325 10.612276 10.588819 40 H 5.897016 6.131505 7.471962 8.478067 8.316535 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320587 3.653295 4.737913 5.443989 5.226286 47 H 4.006246 4.726046 5.640879 5.962963 5.409418 48 H 2.663620 3.188238 3.928231 4.239075 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951922 4.910501 0.000000 35 H 2.824019 7.117040 4.795805 3.492953 0.000000 36 H 7.843565 8.688678 8.556257 5.241774 5.201964 37 H 9.137463 8.315043 9.275386 5.649684 6.813018 38 H 11.038928 9.057733 10.895990 7.036234 8.940047 39 H 9.446167 7.324297 9.455435 5.024268 8.080826 40 H 7.124834 6.403612 7.536377 2.762108 5.623172 41 H 3.368415 5.283107 4.149044 3.165932 4.518271 42 H 3.389596 8.032544 4.802512 6.928984 6.056087 43 H 2.135099 8.047852 4.125996 6.554353 4.566534 44 H 2.794040 5.150831 2.702168 3.633598 2.572181 45 H 4.099030 4.582082 3.798090 2.546473 3.019073 46 H 4.247933 7.379909 6.214290 2.662282 3.061599 47 H 4.429265 8.570765 6.827303 3.900317 2.516913 48 H 3.068388 7.874457 5.718102 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309172 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815010 10.103609 7.350927 5.444954 42 H 11.085362 12.244280 13.926214 11.589064 9.497634 43 H 9.711221 11.158550 13.134039 11.550463 9.235059 44 H 6.035325 7.109056 9.065061 8.302777 6.104997 45 H 4.819063 5.519133 7.341685 6.673131 4.592465 46 H 5.809596 6.874468 8.449168 6.369734 4.033447 47 H 5.372400 6.959700 8.856052 7.531671 5.145058 48 H 6.701141 8.108013 9.919668 8.081801 5.695759 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514082 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492371 6.400433 6.061853 4.762900 4.395575 47 H 4.894385 6.878346 5.989842 4.918711 4.817703 48 H 3.550518 5.137170 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211900886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2069 697. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000105 -0.000001106 -0.000000757 2 9 -0.000000090 -0.000000175 -0.000000156 3 9 0.000000891 0.000001400 0.000000603 4 8 0.000000225 0.000000425 0.000000068 5 7 -0.000000482 -0.000000183 0.000000481 6 7 -0.000000896 0.000000581 0.000000819 7 7 -0.000000530 0.000000370 0.000000811 8 7 0.000000091 -0.000000356 -0.000000425 9 7 -0.000000287 -0.000000088 0.000000047 10 6 -0.000001038 0.000000876 0.000001165 11 6 -0.000000931 0.000000961 0.000001231 12 6 -0.000000295 -0.000000050 0.000000147 13 6 0.000000097 0.000000007 0.000000068 14 6 0.000000298 -0.000000327 -0.000000389 15 6 0.000000759 -0.000000160 -0.000000574 16 6 0.000000101 -0.000000497 -0.000000410 17 6 -0.000000263 -0.000001016 -0.000000718 18 6 -0.000000119 -0.000000683 -0.000000510 19 6 -0.000000209 -0.000000186 -0.000000013 20 6 -0.000000117 -0.000000553 -0.000000367 21 6 -0.000000412 -0.000000845 -0.000000384 22 6 -0.000000487 -0.000000697 -0.000000326 23 6 -0.000000167 -0.000000339 -0.000000113 24 6 0.000000087 -0.000000031 -0.000000056 25 6 0.000000104 -0.000000124 -0.000000217 26 6 0.000000307 0.000000323 0.000000127 27 6 0.000000540 0.000000758 0.000000311 28 6 0.000000753 0.000000991 0.000000283 29 6 0.000000609 0.000000814 0.000000345 30 6 0.000000382 0.000000418 0.000000109 31 6 0.000000249 0.000000183 -0.000000069 32 1 -0.000001031 0.000000834 0.000001256 33 1 -0.000000688 0.000000486 0.000000693 34 1 0.000000103 0.000000180 0.000000090 35 1 0.000000187 -0.000000472 -0.000000459 36 1 -0.000000375 -0.000001329 -0.000000885 37 1 -0.000000614 -0.000001148 -0.000000555 38 1 -0.000000665 -0.000000933 -0.000000364 39 1 0.000000277 0.000000278 0.000000059 40 1 0.000000330 0.000000056 -0.000000120 41 1 0.000000605 0.000000886 0.000000395 42 1 0.000000764 0.000001010 0.000000384 43 1 0.000000311 0.000000268 0.000000035 44 1 -0.000000532 -0.000000244 0.000000151 45 1 -0.000000532 -0.000000250 0.000000082 46 1 0.000000926 0.000000079 -0.000000480 47 1 0.000000932 -0.000000408 -0.000000872 48 1 0.000000939 0.000000015 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001400 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000048 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= -6.23D-11 DEPred=-1.04D-11 R= 6.00D+00 Trust test= 6.00D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.90630332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177670D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.198610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972964 6.685675 2 9 0 -2.018490 10.802731 2.800186 3 9 0 2.366573 9.395210 -0.054847 4 8 0 1.083373 8.432579 4.455566 5 7 0 1.115336 11.190446 5.099052 6 7 0 2.097015 10.918150 5.982107 7 7 0 2.730068 12.575625 4.579128 8 7 0 -0.484684 7.382126 6.489049 9 7 0 3.758518 4.215876 11.982158 10 6 0 3.039217 11.773526 5.629297 11 6 0 1.511162 12.175278 4.271197 12 6 0 -0.112704 10.433349 5.106642 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349042 8.335058 4.371640 15 6 0 -1.352183 7.108871 3.451827 16 6 0 -1.469127 7.889814 5.802132 17 6 0 -2.181897 7.279901 8.045555 18 6 0 -0.861542 7.036550 7.767931 19 6 0 2.977806 4.698298 11.269390 20 6 0 0.125556 6.445501 8.681325 21 6 0 -0.111910 6.374161 10.061044 22 6 0 0.817373 5.800557 10.912226 23 6 0 2.015286 5.290119 10.393830 24 6 0 2.267874 5.364748 9.018331 25 6 0 1.329336 5.937669 8.175093 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173928 9.306744 1.963451 28 6 0 1.281479 9.742298 0.651785 29 6 0 0.308409 10.522350 0.047121 30 6 0 -0.810995 10.873871 0.793770 31 6 0 -0.916157 10.437339 2.103752 32 1 0 3.982971 11.823847 6.155274 33 1 0 0.886159 12.564615 3.479432 34 1 0 0.931534 8.013625 5.323169 35 1 0 -2.212462 8.963235 4.133951 36 1 0 -2.731949 7.071855 8.951963 37 1 0 -1.024038 6.787061 10.479755 38 1 0 0.627623 5.751971 11.979090 39 1 0 3.196222 4.971208 8.618315 40 1 0 1.519965 5.990389 7.109044 41 1 0 1.954609 8.701576 2.407151 42 1 0 0.428276 10.844588 -0.981051 43 1 0 -1.604694 11.481728 0.373487 44 1 0 -0.937377 11.088960 4.820663 45 1 0 -0.265812 10.108333 6.137467 46 1 0 -0.463417 6.500623 3.634177 47 1 0 -2.239527 6.496788 3.633183 48 1 0 -1.354694 7.415219 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430692 3.905890 5.599209 2.832125 0.000000 6 N 5.895804 5.203396 6.231919 3.088020 1.348193 7 N 7.617029 5.371834 5.632130 4.460012 2.190068 8 N 2.554162 5.259354 7.416518 2.774402 4.358378 9 N 9.345096 12.691300 13.177727 9.032529 10.149295 10 C 7.181374 5.875944 6.198252 4.045356 2.079052 11 C 6.595175 4.062783 5.212980 3.771577 1.346074 12 C 4.082163 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001173 5.875670 2.435815 3.841293 15 C 3.714193 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218834 7.161216 2.936510 4.250641 17 C 1.714008 6.320674 9.527833 4.987852 5.903049 18 C 2.541483 6.340437 8.785207 4.086974 5.318442 19 C 8.186118 11.573871 12.274890 7.997620 9.148216 20 C 3.980877 7.626937 9.489132 4.766857 6.027175 21 C 4.697982 8.715924 10.844393 6.089924 7.023112 22 C 6.071661 9.943292 11.644666 6.977590 7.933012 23 C 6.761599 10.213895 11.231652 6.782809 7.978624 24 C 6.292323 9.306444 9.928591 5.624362 7.115325 25 C 4.977393 7.985386 8.986787 4.485527 6.090935 26 C 5.255761 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027823 4.680056 29 C 7.827125 3.615584 2.348804 4.939848 5.159409 30 C 6.910548 2.342822 3.606040 4.791376 4.727201 31 C 5.590324 1.354131 4.064713 3.680789 3.696750 32 H 7.958652 6.951030 6.861240 4.774660 3.120917 33 H 6.794841 3.464477 4.972713 4.250347 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190017 35 H 2.837853 2.280416 6.220947 3.353738 4.118997 36 H 2.449669 7.229994 10.607334 6.051929 6.827102 37 H 4.422243 8.722976 11.369982 6.590884 7.274523 38 H 6.770292 10.805756 12.693020 7.999799 8.783496 39 H 7.118047 9.749385 9.771583 5.811514 7.442729 40 H 4.918928 7.365158 7.976897 3.632609 5.589668 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861003 4.504017 2.591437 5.983623 6.128567 43 H 7.348252 2.553650 4.506439 5.760762 5.460254 44 H 4.157632 2.309342 6.128251 3.357542 2.073989 45 H 3.482609 3.832951 6.766294 2.730795 2.038834 46 H 4.209659 4.649938 5.476894 2.607621 5.160694 47 H 3.466764 4.391342 6.574082 3.932589 5.952672 48 H 4.608269 3.474725 4.879406 3.345551 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407451 6.399598 0.000000 9 N 9.147770 11.213740 7.629165 0.000000 10 C 1.320563 1.357126 5.695739 9.899207 0.000000 11 C 2.202454 1.319406 5.645934 11.307591 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299299 4.400735 2.971881 10.016484 4.284943 14 C 4.597965 5.887665 2.477623 10.048623 5.715031 15 C 5.727992 6.915271 3.170480 10.356410 6.766445 16 C 4.681942 6.409821 1.303353 8.889253 5.953004 17 C 5.983625 8.011754 2.305145 7.757166 7.300068 18 C 5.197024 7.331404 1.377311 6.860092 6.498355 19 C 8.210830 10.337952 6.484091 1.162016 9.048385 20 C 5.583638 7.822398 2.460840 5.391210 6.796480 21 C 6.493452 8.751365 3.730162 4.830019 7.663101 22 C 7.220341 9.469323 4.874548 3.508034 8.277819 23 C 7.151553 9.348810 5.086616 2.591456 8.110719 24 C 6.331518 8.480382 4.247783 3.510868 7.290607 25 C 5.495790 7.678246 2.867032 4.833140 6.592571 26 C 4.047799 4.375075 4.429344 11.356320 4.673520 27 C 4.426999 4.466422 5.190008 11.531328 4.796118 28 C 5.519063 5.054719 6.539372 12.847351 5.656073 29 C 6.211266 5.533486 7.210300 13.932694 6.339042 30 C 5.947884 5.455642 6.688420 13.798166 6.246266 31 C 4.934777 4.898440 5.362026 12.575456 5.464417 32 H 2.099310 2.149225 6.308742 9.585624 1.081598 33 H 3.231160 2.146963 6.147779 12.257579 3.143788 34 H 3.198252 4.959855 1.940035 8.170488 4.321215 35 H 5.080253 6.138090 3.321386 10.944605 6.141167 36 H 6.850762 8.902067 3.348495 7.711347 8.151821 37 H 6.858258 9.078445 4.070717 5.633920 8.056166 38 H 8.050611 10.283091 5.833969 3.487420 9.077157 39 H 6.597270 8.623194 4.888289 3.493157 7.431716 40 H 5.087809 7.157524 2.517925 5.648651 6.159744 41 H 4.208775 4.508556 4.934874 10.726432 4.582082 42 H 7.160703 6.261816 8.283992 14.935700 7.167751 43 H 6.743655 6.137931 7.447231 14.707749 7.019587 44 H 3.253562 3.964677 4.090117 10.980789 4.115315 45 H 2.502577 4.182253 2.757484 9.223703 3.735548 46 H 5.619887 6.927981 2.987941 9.629828 6.637202 47 H 6.623555 7.908472 3.466881 10.530170 7.726161 48 H 6.082408 6.931892 4.177894 11.320041 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200637 4.781527 4.814412 3.912116 4.671190 18 C 6.653075 4.379664 4.269476 3.668593 4.344504 19 C 10.345578 8.967805 8.932332 8.917769 9.256023 20 C 7.362029 5.360788 5.283602 4.931353 5.474616 21 C 8.355217 6.404928 6.529025 6.143691 6.764601 22 C 9.231558 7.485493 7.596222 7.341411 7.878847 23 C 9.227469 7.676946 7.631444 7.540366 7.927112 24 C 8.336138 6.830752 6.599264 6.595192 6.865329 25 C 7.360789 5.630808 5.342882 5.233301 5.556213 26 C 3.298545 2.513519 1.523522 2.534446 2.996441 27 C 3.697013 3.578311 2.531584 3.620625 3.664306 28 C 4.367184 4.718798 3.806458 4.768363 4.659543 29 C 4.692719 5.077796 4.349494 5.121802 5.099159 30 C 4.379335 4.391189 3.847979 4.419980 4.640407 31 C 3.689191 3.108521 2.562031 3.122545 3.617475 32 H 3.127792 4.450580 5.212157 6.616899 7.616002 33 H 1.081251 2.861440 3.567822 4.866345 5.897125 34 H 4.331509 2.644311 1.922164 2.491938 3.088019 35 H 4.919495 2.741595 2.168124 1.093890 2.155003 36 H 8.121483 5.739911 5.873738 4.948482 5.670681 37 H 8.602691 6.557154 6.819690 6.309595 7.042941 38 H 10.072295 8.348289 8.559048 8.273623 8.858613 39 H 8.581112 7.288060 6.941267 7.071716 7.207648 40 H 6.804873 5.139563 4.623177 4.606740 4.782831 41 H 3.967104 3.815766 2.721548 3.861044 3.816140 42 H 5.525350 6.125503 5.433292 6.173160 6.064324 43 H 5.038027 5.072267 4.697020 5.094321 5.353673 44 H 2.734473 1.091648 2.187360 2.820473 4.229289 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042058 4.213963 2.776883 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171985 1.093121 48 H 5.861902 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229200 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125652 8.527966 7.909055 11.876574 8.756628 29 C 6.573434 8.982764 8.551637 12.922252 9.550058 30 C 5.866978 8.208799 7.960309 12.737007 9.094015 31 C 4.524784 6.846644 6.606911 11.493845 7.764302 32 H 6.732510 7.888358 6.999156 8.828250 7.084291 33 H 5.726786 7.628280 7.211462 11.266649 8.067326 34 H 2.451103 4.200379 3.185382 7.108880 3.792864 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181799 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280205 9.778162 6.913795 42 H 7.638220 10.049856 9.628576 13.940958 10.620975 43 H 6.510791 8.766363 8.659658 13.628460 9.868004 44 H 3.388300 5.143704 5.011405 9.887128 6.131578 45 H 2.546026 3.913082 3.528337 8.131800 4.476686 46 H 2.764296 4.797989 4.187319 8.566613 5.081695 47 H 2.690423 4.481698 4.391620 9.421613 5.574942 48 H 3.434131 5.704592 5.400961 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037593 9.080598 9.038034 7.930065 6.717725 27 C 8.707723 9.617747 9.376163 8.155206 7.068190 28 C 10.090592 11.001335 10.736285 9.493946 8.430756 29 C 10.847248 11.857693 11.719388 10.531997 9.387519 30 C 10.325623 11.435614 11.459813 10.366932 9.134059 31 C 8.970771 10.104162 10.188848 9.147712 7.883555 32 H 7.856345 8.302386 8.032854 7.270392 6.765244 33 H 9.090406 10.050057 10.099609 9.188396 8.134005 34 H 5.120945 6.012342 5.856928 4.738837 3.549832 35 H 6.800445 8.070158 8.399507 7.541862 6.166783 36 H 2.929410 4.249297 5.271603 5.283640 4.287650 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057898 8.684973 7.412169 6.426453 42 H 11.924948 12.924539 12.757690 11.549910 10.427115 43 H 11.052800 12.215037 12.322643 11.275972 10.010503 44 H 7.097346 8.255513 8.567670 7.788495 6.551793 45 H 5.418689 6.521392 6.821673 6.100864 4.908244 46 H 6.437714 7.422972 7.300835 6.143230 4.914346 47 H 6.771942 7.925519 8.078727 7.113227 5.803305 48 H 7.827887 8.929390 8.929060 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638963 6.474511 7.246091 7.254673 33 H 3.121887 3.604821 4.014641 4.035518 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048545 4.095296 36 H 7.295113 8.312034 9.598533 10.022271 9.203343 37 H 8.338217 9.149168 10.518451 11.160987 10.515023 38 H 10.059375 10.641799 12.027389 12.854194 12.386076 39 H 8.155162 8.195960 9.481305 10.612257 10.588802 40 H 5.896995 6.131483 7.471940 8.478048 8.316518 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910841 4.965857 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320584 3.653291 4.737909 5.443985 5.226282 47 H 4.006247 4.726047 5.640881 5.962965 5.409420 48 H 2.663621 3.188242 3.928235 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951914 4.910492 0.000000 35 H 2.824021 7.117038 4.795809 3.492951 0.000000 36 H 7.843569 8.688673 8.556268 5.241773 5.201964 37 H 9.137482 8.315075 9.275424 5.649698 6.813025 38 H 11.038942 9.057752 10.896015 7.036244 8.940051 39 H 9.446151 7.324220 9.455386 5.024251 8.080821 40 H 7.124816 6.403538 7.536328 2.762080 5.623167 41 H 3.368415 5.283110 4.149028 3.165931 4.518272 42 H 3.389596 8.032555 4.802506 6.928984 6.056090 43 H 2.135099 8.047863 4.126002 6.554353 4.566538 44 H 2.794041 5.150831 2.702173 3.633597 2.572183 45 H 4.099030 4.582080 3.798092 2.546472 3.019069 46 H 4.247929 7.379905 6.214282 2.662283 3.061599 47 H 4.429267 8.570762 6.827303 3.900317 2.516915 48 H 3.068387 7.874460 5.718100 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309159 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815023 10.103617 7.350905 5.444929 42 H 11.085365 12.244297 13.926225 11.589044 9.497614 43 H 9.711227 11.158570 13.134054 11.550448 9.235043 44 H 6.035335 7.109090 9.065085 8.302752 6.104969 45 H 4.819069 5.519168 7.341708 6.673106 4.592431 46 H 5.809595 6.874465 8.449167 6.369748 4.033465 47 H 5.372393 6.959685 8.856041 7.531687 5.145078 48 H 6.701137 8.108011 9.919667 8.081811 5.695770 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514083 0.000000 45 H 4.563385 7.190072 6.074725 1.773866 0.000000 46 H 3.492368 6.400428 6.061849 4.762901 4.395575 47 H 4.894386 6.878349 5.989845 4.918714 4.817702 48 H 3.550523 5.137172 4.551639 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212741382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000013 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3136 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3194 1805. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000115 -0.000001014 -0.000000785 2 9 0.000000001 -0.000000246 -0.000000135 3 9 0.000001000 0.000001361 0.000000533 4 8 0.000000266 0.000000278 0.000000216 5 7 -0.000000910 0.000000739 0.000000753 6 7 -0.000000538 0.000000121 0.000000589 7 7 -0.000001230 0.000001186 0.000001627 8 7 0.000000106 -0.000000400 -0.000000308 9 7 -0.000000256 -0.000000092 0.000000065 10 6 -0.000000695 0.000000586 0.000000909 11 6 -0.000000399 -0.000000085 0.000000286 12 6 -0.000000556 -0.000000057 0.000000255 13 6 0.000000089 0.000000188 -0.000000028 14 6 0.000000282 -0.000000217 -0.000000391 15 6 0.000000838 -0.000000110 -0.000000568 16 6 0.000000075 -0.000000567 -0.000000554 17 6 -0.000000214 -0.000001102 -0.000000744 18 6 -0.000000105 -0.000000645 -0.000000423 19 6 -0.000000019 -0.000000331 0.000000175 20 6 -0.000000148 -0.000000553 -0.000000328 21 6 -0.000000454 -0.000000765 -0.000000543 22 6 -0.000000558 -0.000000652 -0.000000253 23 6 -0.000000290 -0.000000262 -0.000000195 24 6 0.000000085 -0.000000028 -0.000000262 25 6 0.000000022 -0.000000146 -0.000000184 26 6 0.000000260 0.000000371 0.000000112 27 6 0.000000534 0.000000756 0.000000292 28 6 0.000000651 0.000000990 0.000000479 29 6 0.000000648 0.000000826 0.000000262 30 6 0.000000378 0.000000404 0.000000119 31 6 0.000000202 0.000000181 0.000000107 32 1 -0.000001028 0.000000870 0.000001310 33 1 -0.000000623 0.000000417 0.000000755 34 1 0.000000226 0.000000172 0.000000010 35 1 0.000000138 -0.000000463 -0.000000496 36 1 -0.000000333 -0.000001354 -0.000000885 37 1 -0.000000589 -0.000001104 -0.000000555 38 1 -0.000000635 -0.000000913 -0.000000310 39 1 0.000000293 0.000000228 0.000000074 40 1 0.000000305 0.000000054 -0.000000146 41 1 0.000000610 0.000000899 0.000000355 42 1 0.000000759 0.000001011 0.000000371 43 1 0.000000297 0.000000269 0.000000046 44 1 -0.000000557 -0.000000227 0.000000087 45 1 -0.000000600 -0.000000277 0.000000157 46 1 0.000000921 0.000000058 -0.000000481 47 1 0.000000915 -0.000000387 -0.000000846 48 1 0.000000951 0.000000032 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001627 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000064 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= 2.68D-11 DEPred=-1.20D-11 R=-2.24D+00 Trust test=-2.24D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.04374264D-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= 2.41177666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 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D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.353092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972967 6.685673 2 9 0 -2.018490 10.802724 2.800189 3 9 0 2.366580 9.395223 -0.054844 4 8 0 1.083379 8.432579 4.455566 5 7 0 1.115329 11.190451 5.099052 6 7 0 2.097017 10.918153 5.982096 7 7 0 2.730041 12.575656 4.579138 8 7 0 -0.484681 7.382118 6.489045 9 7 0 3.758509 4.215861 11.982159 10 6 0 3.039207 11.773544 5.629292 11 6 0 1.511141 12.175293 4.271203 12 6 0 -0.112707 10.433345 5.106644 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349036 8.335051 4.371636 15 6 0 -1.352168 7.108864 3.451823 16 6 0 -1.469123 7.889808 5.802128 17 6 0 -2.181893 7.279905 8.045554 18 6 0 -0.861539 7.036548 7.767929 19 6 0 2.977799 4.698285 11.269391 20 6 0 0.125556 6.445498 8.681324 21 6 0 -0.111890 6.374203 10.061049 22 6 0 0.817391 5.800596 10.912232 23 6 0 2.015280 5.290110 10.393830 24 6 0 2.267850 5.364695 9.018325 25 6 0 1.329315 5.937620 8.175086 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173934 9.306749 1.963453 28 6 0 1.281484 9.742306 0.651788 29 6 0 0.308412 10.522355 0.047124 30 6 0 -0.810994 10.873872 0.793773 31 6 0 -0.916155 10.437337 2.103754 32 1 0 3.982962 11.823871 6.155265 33 1 0 0.886130 12.564632 3.479446 34 1 0 0.931541 8.013623 5.323169 35 1 0 -2.212458 8.963224 4.133944 36 1 0 -2.731944 7.071861 8.951963 37 1 0 -1.023999 6.787143 10.479761 38 1 0 0.627657 5.752045 11.979100 39 1 0 3.196181 4.971117 8.618305 40 1 0 1.519927 5.990307 7.109033 41 1 0 1.954617 8.701584 2.407152 42 1 0 0.428277 10.844596 -0.981048 43 1 0 -1.604696 11.481726 0.373491 44 1 0 -0.937383 11.088952 4.820665 45 1 0 -0.265812 10.108328 6.137469 46 1 0 -0.463403 6.500617 3.634180 47 1 0 -2.239513 6.496781 3.633174 48 1 0 -1.354673 7.415212 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898397 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787179 0.000000 5 N 5.430683 3.905884 5.599207 2.832128 0.000000 6 N 5.895802 5.203389 6.231903 3.088014 1.348193 7 N 7.617018 5.371824 5.632144 4.460028 2.190068 8 N 2.554162 5.259351 7.416519 2.774404 4.358384 9 N 9.345095 12.691299 13.177735 9.032532 10.149309 10 C 7.181370 5.875936 6.198245 4.045361 2.079053 11 C 6.595161 4.062773 5.212988 3.771588 1.346074 12 C 4.082151 3.014662 5.819409 2.420245 1.442685 13 C 4.030376 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001170 5.875669 2.435816 3.841293 15 C 3.714200 3.809621 5.599396 2.948154 5.045915 16 C 1.736539 4.218830 7.161216 2.936511 4.250642 17 C 1.714008 6.320665 9.527834 4.987852 5.903043 18 C 2.541483 6.340431 8.785208 4.086974 5.318442 19 C 8.186117 11.573870 12.274898 7.997624 9.148229 20 C 3.980876 7.626932 9.489135 4.766858 6.027180 21 C 4.697982 8.715905 10.844383 6.089910 7.023084 22 C 6.071661 9.943277 11.644659 6.977579 7.932992 23 C 6.761598 10.213893 11.231658 6.782811 7.978634 24 C 6.292320 9.306454 9.928610 5.624380 7.115366 25 C 4.977390 7.985397 8.986806 4.485547 6.090978 26 C 5.255756 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642537 3.658381 28 C 7.585746 4.077983 1.340607 4.027824 4.680053 29 C 7.827120 3.615584 2.348804 4.939848 5.159404 30 C 6.910541 2.342822 3.606040 4.791376 4.727195 31 C 5.590317 1.354131 4.064713 3.680789 3.696744 32 H 7.958650 6.951022 6.861230 4.774664 3.120918 33 H 6.794823 3.464466 4.972734 4.250362 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190022 35 H 2.837852 2.280413 6.220944 3.353738 4.118997 36 H 2.449671 7.229985 10.607334 6.051928 6.827094 37 H 4.422245 8.722943 11.369960 6.590859 7.274467 38 H 6.770293 10.805733 12.693006 7.999782 8.783458 39 H 7.118044 9.749405 9.771615 5.811544 7.442795 40 H 4.918923 7.365182 7.976930 3.632651 5.589743 41 H 6.558010 4.511634 2.590805 2.242191 3.761009 42 H 8.860998 4.504018 2.591438 5.983624 6.128562 43 H 7.348243 2.553650 4.506439 5.760762 5.460247 44 H 4.157615 2.309338 6.128252 3.357542 2.073989 45 H 3.482598 3.832950 6.766294 2.730796 2.038835 46 H 4.209664 4.649942 5.476900 2.607621 5.160696 47 H 3.466776 4.391340 6.574080 3.932589 5.952672 48 H 4.608276 3.474730 4.879401 3.345545 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407460 6.399610 0.000000 9 N 9.147789 11.213770 7.629165 0.000000 10 C 1.320563 1.357126 5.695752 9.899237 0.000000 11 C 2.202454 1.319406 5.645941 11.307611 2.083457 12 C 2.425765 3.598468 3.370368 10.045702 3.464659 13 C 3.299294 4.400742 2.971882 10.016486 4.284943 14 C 4.597964 5.887669 2.477622 10.048622 5.715034 15 C 5.727987 6.915279 3.170476 10.356405 6.766446 16 C 4.681946 6.409825 1.303353 8.889253 5.953010 17 C 5.983626 8.011748 2.305145 7.757165 7.300068 18 C 5.197029 7.331408 1.377311 6.860092 6.498363 19 C 8.210848 10.337980 6.484091 1.162016 9.048413 20 C 5.583648 7.822410 2.460840 5.391210 6.796494 21 C 6.493428 8.751338 3.730157 4.830020 7.663078 22 C 7.220324 9.469305 4.874545 3.508035 8.277803 23 C 7.151570 9.348834 5.086615 2.591457 8.110744 24 C 6.331569 8.480446 4.247785 3.510869 7.290671 25 C 5.495842 7.678307 2.867035 4.833140 6.592633 26 C 4.047788 4.375079 4.429344 11.356323 4.673515 27 C 4.426984 4.466433 5.190009 11.531334 4.796113 28 C 5.519048 5.054727 6.539373 12.847357 5.656065 29 C 6.211252 5.533487 7.210300 13.932699 6.339032 30 C 5.947872 5.455638 6.688419 13.798169 6.246256 31 C 4.934766 4.898436 5.362025 12.575458 5.464408 32 H 2.099310 2.149225 6.308757 9.585661 1.081598 33 H 3.231160 2.146963 6.147785 12.257597 3.143788 34 H 3.198251 4.959871 1.940039 8.170490 4.321224 35 H 5.080254 6.138090 3.321387 10.944606 6.141168 36 H 6.850762 8.902058 3.348495 7.711343 8.151819 37 H 6.858205 9.078383 4.070709 5.633922 8.056108 38 H 8.050575 10.283050 5.833964 3.487421 9.077119 39 H 6.597347 8.623292 4.888294 3.493156 7.431814 40 H 5.087896 7.157623 2.517932 5.648652 6.159844 41 H 4.208761 4.508573 4.934877 10.726439 4.582080 42 H 7.160689 6.261816 8.283992 14.935706 7.167740 43 H 6.743644 6.137922 7.447229 14.707751 7.019575 44 H 3.253564 3.964672 4.090116 10.980792 4.115315 45 H 2.502582 4.182252 2.757486 9.223706 3.735551 46 H 5.619882 6.927995 2.987934 9.629819 6.637206 47 H 6.623553 7.908478 3.466880 10.530167 7.726164 48 H 6.082398 6.931896 4.177890 11.320033 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914954 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200628 4.781517 4.814408 3.912116 4.671195 18 C 6.653074 4.379659 4.269474 3.668592 4.344504 19 C 10.345596 8.967808 8.932334 8.917768 9.256018 20 C 7.362034 5.360786 5.283601 4.931352 5.474614 21 C 8.355189 6.404901 6.529010 6.143685 6.764605 22 C 9.231539 7.485472 7.596210 7.341407 7.878848 23 C 9.227484 7.676948 7.631445 7.540365 7.927108 24 C 8.336187 6.830777 6.599279 6.595195 6.865318 25 C 7.360837 5.630835 5.342899 5.233304 5.556202 26 C 3.298547 2.513518 1.523521 2.534445 2.996441 27 C 3.697020 3.578311 2.531584 3.620624 3.664306 28 C 4.367189 4.718797 3.806458 4.768362 4.659543 29 C 4.692718 5.077796 4.349494 5.121800 5.099159 30 C 4.379330 4.391188 3.847978 4.419978 4.640408 31 C 3.689185 3.108519 2.562030 3.122544 3.617476 32 H 3.127793 4.450581 5.212157 6.616902 7.616003 33 H 1.081251 2.861439 3.567829 4.866346 5.897130 34 H 4.331519 2.644313 1.922165 2.491940 3.088018 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121472 5.739900 5.873734 4.948483 5.670687 37 H 8.602632 6.557105 6.819661 6.309585 7.042947 38 H 10.072255 8.348255 8.559028 8.273617 8.858618 39 H 8.581189 7.288102 6.941294 7.071721 7.207633 40 H 6.804955 5.139615 4.623211 4.606747 4.782812 41 H 3.967116 3.815767 2.721549 3.861045 3.816140 42 H 5.525349 6.125503 5.433292 6.173158 6.064324 43 H 5.038018 5.072265 4.697019 5.094319 5.353674 44 H 2.734468 1.091648 2.187360 2.820470 4.229287 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042066 4.213963 2.776885 2.166411 1.092301 47 H 6.835202 4.710727 3.511545 2.171984 1.093121 48 H 5.861903 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501814 3.716849 1.401822 22 C 5.975459 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761261 2.484605 3.718625 1.401161 26 C 3.860881 6.241373 5.755243 10.300167 6.765641 27 C 4.871232 7.236133 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756629 29 C 6.573432 8.982760 8.551636 12.922256 9.550058 30 C 5.866975 8.208794 7.960306 12.737009 9.094013 31 C 4.524782 6.846638 6.606907 11.493846 7.764300 32 H 6.732517 7.888362 6.999167 8.828285 7.084310 33 H 5.726784 7.628266 7.211459 11.266665 8.067329 34 H 2.451107 4.200381 3.185384 7.108882 3.792866 35 H 2.118398 4.258544 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826412 2.740237 2.728118 4.582710 2.161614 38 H 6.864510 5.069587 4.647754 2.671566 3.407098 39 H 6.181801 5.880665 4.631872 2.674021 3.406832 40 H 3.774987 4.030336 2.683310 4.593832 2.150248 41 H 4.889462 7.136067 6.280208 9.778169 6.913798 42 H 7.638218 10.049853 9.628575 13.940963 10.620975 43 H 6.510788 8.766356 8.659654 13.628461 9.868001 44 H 3.388295 5.143691 5.011397 9.887130 6.131573 45 H 2.546025 3.913072 3.528332 8.131802 4.476683 46 H 2.764294 4.797991 4.187316 8.566605 5.081690 47 H 2.690425 4.481707 4.391624 9.421610 5.574943 48 H 3.434131 5.704596 5.400960 10.235580 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037579 9.080587 9.038036 7.930080 6.717742 27 C 8.707711 9.617738 9.376167 8.155223 7.068208 28 C 10.090580 11.001326 10.736289 9.493964 8.430774 29 C 10.847235 11.857683 11.719391 10.532013 9.387535 30 C 10.325607 11.435601 11.459813 10.366946 9.134073 31 C 8.970754 10.104149 10.188848 9.147725 7.883569 32 H 7.856324 8.302374 8.032884 7.270466 6.765314 33 H 9.090376 10.050035 10.099622 9.188440 8.134048 34 H 5.120933 6.012333 5.856929 4.738852 3.549852 35 H 6.800440 8.070154 8.399507 7.541866 6.166787 36 H 2.929417 4.249300 5.271599 5.283631 4.287641 37 H 1.085257 2.133312 3.389058 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262522 9.057891 8.684979 7.412189 6.426474 42 H 11.924935 12.924528 12.757693 11.549926 10.427131 43 H 11.052784 12.215023 12.322643 11.275984 10.010515 44 H 7.097318 8.255491 8.567669 7.788516 6.551815 45 H 5.418659 6.521369 6.821673 6.100888 4.908271 46 H 6.437716 7.422971 7.300827 6.143214 4.914329 47 H 6.771955 7.925529 8.078724 7.113212 5.803288 48 H 7.827887 8.929389 8.929054 7.816103 6.534943 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649023 5.638956 6.474501 7.246078 7.254661 33 H 3.121896 3.604839 4.014658 4.035528 3.598852 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295110 8.312033 9.598531 10.022267 9.203337 37 H 8.338189 9.149144 10.518427 11.160961 10.514994 38 H 10.059356 10.641782 12.027372 12.854176 12.386056 39 H 8.155189 8.195990 9.481335 10.612285 10.588827 40 H 5.897027 6.131517 7.471973 8.478077 8.316545 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320589 3.653297 4.737915 5.443991 5.226288 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506809 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951923 4.910505 0.000000 35 H 2.824018 7.117040 4.795805 3.492954 0.000000 36 H 7.843563 8.688675 8.556251 5.241774 5.201964 37 H 9.137452 8.315019 9.275364 5.649676 6.813014 38 H 11.038921 9.057715 10.895975 7.036228 8.940045 39 H 9.446176 7.324331 9.455457 5.024277 8.080828 40 H 7.124843 6.403646 7.536402 2.762122 5.623175 41 H 3.368415 5.283106 4.149050 3.165932 4.518271 42 H 3.389596 8.032541 4.802515 6.928984 6.056086 43 H 2.135099 8.047850 4.125997 6.554353 4.566533 44 H 2.794039 5.150831 2.702166 3.633598 2.572181 45 H 4.099030 4.582083 3.798089 2.546474 3.019073 46 H 4.247934 7.379909 6.214294 2.662281 3.061599 47 H 4.429265 8.570766 6.827305 3.900318 2.516912 48 H 3.068389 7.874455 5.718105 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309179 0.000000 38 H 4.710880 2.459149 0.000000 39 H 6.298184 4.957105 4.301408 0.000000 40 H 4.758631 4.297478 4.956861 2.475172 0.000000 41 H 8.213063 8.815001 10.103603 7.350937 5.444967 42 H 11.085361 12.244271 13.926207 11.589073 9.497643 43 H 9.711219 11.158540 13.134032 11.550471 9.235068 44 H 6.035321 7.109039 9.065050 8.302790 6.105013 45 H 4.819058 5.519114 7.341672 6.673146 4.592484 46 H 5.809597 6.874471 8.449170 6.369727 4.033438 47 H 5.372404 6.959708 8.856059 7.531663 5.145046 48 H 6.701143 8.108014 9.919669 8.081796 5.695753 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492373 6.400435 6.061854 4.762900 4.395574 47 H 4.894386 6.878346 5.989842 4.918710 4.817703 48 H 3.550517 5.137170 4.551642 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211574831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000021 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2627 493. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000133 -0.000001107 -0.000000795 2 9 -0.000000083 -0.000000167 -0.000000183 3 9 0.000000872 0.000001406 0.000000613 4 8 0.000000207 0.000000471 0.000000036 5 7 -0.000000216 -0.000000327 0.000000386 6 7 -0.000001015 0.000000680 0.000000907 7 7 -0.000000417 0.000000216 0.000000471 8 7 0.000000026 -0.000000347 -0.000000374 9 7 -0.000000280 -0.000000095 0.000000055 10 6 -0.000001177 0.000000836 0.000001325 11 6 -0.000001153 0.000001230 0.000001447 12 6 -0.000000251 -0.000000044 0.000000128 13 6 0.000000107 -0.000000051 0.000000074 14 6 0.000000282 -0.000000365 -0.000000390 15 6 0.000000747 -0.000000171 -0.000000582 16 6 0.000000126 -0.000000471 -0.000000382 17 6 -0.000000197 -0.000001003 -0.000000715 18 6 -0.000000070 -0.000000708 -0.000000559 19 6 -0.000000364 -0.000000088 -0.000000153 20 6 -0.000000131 -0.000000542 -0.000000418 21 6 -0.000000355 -0.000000890 -0.000000320 22 6 -0.000000375 -0.000000742 -0.000000365 23 6 -0.000000156 -0.000000342 -0.000000130 24 6 0.000000067 -0.000000042 0.000000091 25 6 0.000000158 -0.000000142 -0.000000173 26 6 0.000000331 0.000000307 0.000000115 27 6 0.000000545 0.000000757 0.000000313 28 6 0.000000785 0.000000979 0.000000267 29 6 0.000000607 0.000000812 0.000000353 30 6 0.000000360 0.000000429 0.000000122 31 6 0.000000222 0.000000198 -0.000000088 32 1 -0.000000989 0.000000834 0.000001258 33 1 -0.000000663 0.000000491 0.000000722 34 1 0.000000073 0.000000174 0.000000110 35 1 0.000000205 -0.000000472 -0.000000449 36 1 -0.000000409 -0.000001326 -0.000000861 37 1 -0.000000636 -0.000001155 -0.000000546 38 1 -0.000000672 -0.000000935 -0.000000408 39 1 0.000000238 0.000000306 0.000000067 40 1 0.000000338 0.000000053 -0.000000111 41 1 0.000000592 0.000000888 0.000000397 42 1 0.000000766 0.000001012 0.000000377 43 1 0.000000315 0.000000268 0.000000029 44 1 -0.000000522 -0.000000257 0.000000178 45 1 -0.000000507 -0.000000243 0.000000056 46 1 0.000000926 0.000000085 -0.000000480 47 1 0.000000938 -0.000000412 -0.000000878 48 1 0.000000935 0.000000011 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001447 RMS 0.000000579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000077 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 2.14D-11 DEPred=-2.35D-11 R=-9.08D-01 Trust test=-9.08D-01 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.53660090D-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= 2.41177672D-03 Quartic linear search produced a step of -0.74072. Iteration 1 RMS(Cart)= 0.00002593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 -0.00000 0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 -0.00000 0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 0.00000 1.84315 R7 2.54772 -0.00000 -0.00000 0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 -0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 0.00000 2.93395 R19 2.06292 -0.00000 -0.00000 0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R21 2.95616 0.00000 -0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 -0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 -0.00000 0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 0.00000 2.06415 R27 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 0.00000 2.77602 R32 2.70125 -0.00000 -0.00000 0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05084 0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 -0.00000 0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 -0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 -0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 0.00000 1.56401 A2 1.86141 -0.00000 -0.00000 0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 -0.00000 -0.00000 0.00000 -0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 -0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 -0.00000 -0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 -0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 -0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 -0.00000 0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 -0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 -0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 0.00000 1.92806 A29 1.88479 0.00000 -0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 -0.00000 0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 -0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 -0.00000 0.00000 -0.00000 1.89058 A39 1.98202 0.00000 -0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 -0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 -0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 -0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 -0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 -0.00000 0.00000 -0.00000 2.10110 A56 2.09094 0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 -0.00000 -0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 -0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 -0.00000 0.00000 2.09116 A62 2.10045 -0.00000 -0.00000 0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 -0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 0.00000 2.14066 A68 2.04337 -0.00000 -0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 -0.00000 0.00000 2.09477 A70 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 -0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 -0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 -0.00000 0.00000 2.06365 A76 2.09834 -0.00000 -0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 -0.00000 0.00000 -0.00000 2.12120 A78 2.08210 0.00000 -0.00000 0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 -0.00000 0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 -0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 -0.00000 0.00000 2.08370 A82 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 A83 2.14700 0.00000 -0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 -0.00000 -0.00000 0.00000 -0.00000 3.11787 D3 0.00706 0.00000 -0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 -0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 -0.00001 0.00000 -0.00000 0.00364 D9 3.10721 -0.00000 -0.00000 0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00001 -0.00000 0.00001 -0.00518 D11 -3.13880 0.00000 0.00000 -0.00000 0.00000 -3.13880 D12 -3.10433 0.00000 0.00001 -0.00000 0.00001 -3.10432 D13 0.04525 -0.00000 0.00000 0.00000 0.00000 0.04525 D14 -1.58355 -0.00000 -0.00001 -0.00000 -0.00001 -1.58356 D15 2.55362 -0.00000 -0.00001 -0.00000 -0.00001 2.55361 D16 0.51162 -0.00000 -0.00001 -0.00000 -0.00001 0.51160 D17 1.51155 0.00000 -0.00001 -0.00000 -0.00001 1.51154 D18 -0.63446 0.00000 -0.00001 -0.00000 -0.00001 -0.63447 D19 -2.67647 0.00000 -0.00001 -0.00000 -0.00001 -2.67648 D20 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 0.00000 0.00000 -0.00000 0.00000 3.13304 D22 -0.00190 0.00000 0.00001 -0.00000 0.00000 -0.00189 D23 -3.13586 0.00000 0.00000 -0.00000 0.00000 -3.13586 D24 0.00415 -0.00000 -0.00001 0.00000 -0.00001 0.00415 D25 3.13741 -0.00000 -0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 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-0.00000 0.00000 3.13846 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12462 -0.00000 0.00000 0.00000 0.00000 -3.12461 D102 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 0.00000 -0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 -0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 -0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 -0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 -0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 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 0.000026 0.000004 NO Predicted change in Energy=-2.280762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961775 7.972970 6.685677 2 9 0 -2.018491 10.802728 2.800186 3 9 0 2.366574 9.395211 -0.054846 4 8 0 1.083373 8.432579 4.455566 5 7 0 1.115335 11.190446 5.099052 6 7 0 2.097014 10.918150 5.982106 7 7 0 2.730065 12.575629 4.579133 8 7 0 -0.484684 7.382124 6.489048 9 7 0 3.758518 4.215871 11.982156 10 6 0 3.039215 11.773529 5.629300 11 6 0 1.511162 12.175277 4.271196 12 6 0 -0.112705 10.433348 5.106642 13 6 0 -0.057034 9.194295 4.172750 14 6 0 -1.349042 8.335057 4.371640 15 6 0 -1.352182 7.108870 3.451826 16 6 0 -1.469127 7.889814 5.802132 17 6 0 -2.181895 7.279907 8.045557 18 6 0 -0.861541 7.036551 7.767932 19 6 0 2.977806 4.698295 11.269389 20 6 0 0.125556 6.445502 8.681325 21 6 0 -0.111909 6.374162 10.061044 22 6 0 0.817374 5.800557 10.912226 23 6 0 2.015285 5.290117 10.393829 24 6 0 2.267873 5.364745 9.018330 25 6 0 1.329335 5.937668 8.175092 26 6 0 0.056484 9.651383 2.723854 27 6 0 1.173929 9.306744 1.963451 28 6 0 1.281480 9.742298 0.651785 29 6 0 0.308409 10.522349 0.047121 30 6 0 -0.810995 10.873870 0.793769 31 6 0 -0.916157 10.437337 2.103752 32 1 0 3.982967 11.823852 6.155279 33 1 0 0.886160 12.564613 3.479430 34 1 0 0.931535 8.013624 5.323169 35 1 0 -2.212461 8.963234 4.133950 36 1 0 -2.731947 7.071865 8.951966 37 1 0 -1.024036 6.787064 10.479755 38 1 0 0.627625 5.751971 11.979090 39 1 0 3.196220 4.971204 8.618313 40 1 0 1.519963 5.990387 7.109043 41 1 0 1.954610 8.701577 2.407152 42 1 0 0.428276 10.844587 -0.981051 43 1 0 -1.604695 11.481725 0.373487 44 1 0 -0.937377 11.088960 4.820660 45 1 0 -0.265814 10.108334 6.137466 46 1 0 -0.463415 6.500624 3.634176 47 1 0 -2.239525 6.496786 3.633184 48 1 0 -1.354695 7.415218 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898404 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430687 3.905890 5.599209 2.832125 0.000000 6 N 5.895799 5.203395 6.231918 3.088019 1.348193 7 N 7.617023 5.371835 5.632135 4.460014 2.190068 8 N 2.554162 5.259354 7.416518 2.774402 4.358379 9 N 9.345096 12.691300 13.177727 9.032529 10.149297 10 C 7.181369 5.875945 6.198255 4.045357 2.079053 11 C 6.595169 4.062783 5.212978 3.771576 1.346074 12 C 4.082158 3.014664 5.819408 2.420244 1.442685 13 C 4.030379 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001171 5.875670 2.435816 3.841293 15 C 3.714196 3.809619 5.599397 2.948157 5.045915 16 C 1.736538 4.218833 7.161216 2.936510 4.250640 17 C 1.714008 6.320671 9.527833 4.987852 5.903044 18 C 2.541483 6.340435 8.785207 4.086974 5.318440 19 C 8.186119 11.573871 12.274890 7.997621 9.148218 20 C 3.980877 7.626936 9.489132 4.766857 6.027175 21 C 4.697981 8.715923 10.844393 6.089923 7.023111 22 C 6.071661 9.943291 11.644665 6.977589 7.933012 23 C 6.761599 10.213895 11.231652 6.782809 7.978625 24 C 6.292323 9.306443 9.928590 5.624362 7.115326 25 C 4.977393 7.985385 8.986787 4.485527 6.090936 26 C 5.255759 2.374225 3.622611 2.353468 3.021829 27 C 6.417352 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027823 4.680056 29 C 7.827124 3.615584 2.348804 4.939848 5.159409 30 C 6.910546 2.342822 3.606040 4.791376 4.727201 31 C 5.590322 1.354131 4.064713 3.680789 3.696750 32 H 7.958646 6.951031 6.861245 4.774662 3.120918 33 H 6.794837 3.464478 4.972710 4.250346 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190017 35 H 2.837852 2.280415 6.220947 3.353738 4.118996 36 H 2.449669 7.229991 10.607333 6.051928 6.827096 37 H 4.422243 8.722975 11.369982 6.590884 7.274521 38 H 6.770292 10.805756 12.693020 7.999799 8.783495 39 H 7.118047 9.749384 9.771583 5.811515 7.442732 40 H 4.918928 7.365157 7.976897 3.632610 5.589669 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861002 4.504017 2.591438 5.983623 6.128567 43 H 7.348250 2.553651 4.506439 5.760762 5.460254 44 H 4.157627 2.309340 6.128250 3.357542 2.073989 45 H 3.482602 3.832949 6.766295 2.730796 2.038834 46 H 4.209664 4.649936 5.476893 2.607621 5.160693 47 H 3.466767 4.391341 6.574084 3.932589 5.952672 48 H 4.608270 3.474723 4.879408 3.345553 5.255735 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407452 6.399600 0.000000 9 N 9.147772 11.213742 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899210 0.000000 11 C 2.202454 1.319406 5.645934 11.307592 2.083457 12 C 2.425764 3.598468 3.370368 10.045700 3.464658 13 C 3.299299 4.400737 2.971882 10.016484 4.284944 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727992 6.915274 3.170479 10.356409 6.766447 16 C 4.681941 6.409821 1.303353 8.889253 5.953004 17 C 5.983620 8.011748 2.305145 7.757167 7.300063 18 C 5.197022 7.331402 1.377311 6.860093 6.498354 19 C 8.210831 10.337954 6.484091 1.162016 9.048387 20 C 5.583638 7.822398 2.460840 5.391211 6.796479 21 C 6.493451 8.751363 3.730162 4.830020 7.663100 22 C 7.220340 9.469322 4.874548 3.508035 8.277818 23 C 7.151554 9.348812 5.086615 2.591456 8.110721 24 C 6.331520 8.480385 4.247782 3.510869 7.290610 25 C 5.495791 7.678248 2.867031 4.833140 6.592573 26 C 4.047799 4.375078 4.429344 11.356320 4.673522 27 C 4.426998 4.466426 5.190008 11.531328 4.796121 28 C 5.519063 5.054723 6.539372 12.847350 5.656076 29 C 6.211266 5.533490 7.210300 13.932694 6.339044 30 C 5.947884 5.455645 6.688420 13.798166 6.246268 31 C 4.934776 4.898442 5.362026 12.575456 5.464418 32 H 2.099310 2.149225 6.308744 9.585627 1.081598 33 H 3.231160 2.146964 6.147780 12.257580 3.143788 34 H 3.198251 4.959858 1.940037 8.170488 4.321217 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850755 8.902059 3.348495 7.711347 8.151813 37 H 6.858256 9.078442 4.070718 5.633921 8.056163 38 H 8.050610 10.283089 5.833969 3.487421 9.077155 39 H 6.597273 8.623199 4.888289 3.493157 7.431721 40 H 5.087811 7.157528 2.517923 5.648651 6.159748 41 H 4.208774 4.508560 4.934875 10.726432 4.582085 42 H 7.160703 6.261820 8.283992 14.935700 7.167753 43 H 6.743655 6.137933 7.447230 14.707749 7.019588 44 H 3.253562 3.964676 4.090119 10.980792 4.115315 45 H 2.502578 4.182253 2.757486 9.223706 3.735548 46 H 5.619886 6.927983 2.987941 9.629828 6.637203 47 H 6.623554 7.908474 3.466878 10.530167 7.726162 48 H 6.082409 6.931896 4.177893 11.320041 6.979335 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965325 2.520032 1.502987 2.479412 17 C 7.200632 4.781523 4.814410 3.912116 4.671192 18 C 6.653073 4.379663 4.269475 3.668593 4.344505 19 C 10.345579 8.967807 8.932332 8.917769 9.256022 20 C 7.362028 5.360788 5.283602 4.931353 5.474616 21 C 8.355216 6.404928 6.529025 6.143691 6.764601 22 C 9.231558 7.485493 7.596222 7.341411 7.878846 23 C 9.227469 7.676947 7.631444 7.540366 7.927111 24 C 8.336139 6.830753 6.599264 6.595192 6.865328 25 C 7.360790 5.630809 5.342881 5.233300 5.556212 26 C 3.298544 2.513518 1.523521 2.534446 2.996441 27 C 3.697012 3.578311 2.531584 3.620625 3.664307 28 C 4.367182 4.718797 3.806458 4.768363 4.659544 29 C 4.692717 5.077796 4.349494 5.121802 5.099159 30 C 4.379334 4.391188 3.847979 4.419979 4.640407 31 C 3.689190 3.108520 2.562030 3.122545 3.617474 32 H 3.127793 4.450581 5.212159 6.616900 7.616004 33 H 1.081251 2.861440 3.567821 4.866344 5.897123 34 H 4.331508 2.644312 1.922164 2.491938 3.088019 35 H 4.919494 2.741594 2.168124 1.093890 2.155003 36 H 8.121477 5.739906 5.873736 4.948482 5.670684 37 H 8.602690 6.557154 6.819690 6.309595 7.042941 38 H 10.072294 8.348289 8.559047 8.273624 8.858613 39 H 8.581114 7.288062 6.941268 7.071715 7.207646 40 H 6.804874 5.139564 4.623177 4.606739 4.782829 41 H 3.967102 3.815766 2.721548 3.861045 3.816141 42 H 5.525349 6.125503 5.433292 6.173160 6.064324 43 H 5.038027 5.072266 4.697019 5.094321 5.353672 44 H 2.734472 1.091648 2.187360 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726909 4.170088 46 H 6.042055 4.213962 2.776882 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238158 2.825152 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755245 10.300164 6.765642 27 C 4.871232 7.236133 6.556593 10.540031 7.376694 28 C 6.125651 8.527965 7.909055 11.876574 8.756628 29 C 6.573433 8.982763 8.551637 12.922251 9.550057 30 C 5.866977 8.208797 7.960308 12.737007 9.094014 31 C 4.524784 6.846642 6.606910 11.493845 7.764302 32 H 6.732510 7.888352 6.999154 8.828252 7.084291 33 H 5.726785 7.628275 7.211461 11.266650 8.067326 34 H 2.451104 4.200379 3.185382 7.108880 3.792864 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937839 37 H 4.826419 2.740229 2.728119 4.582709 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774983 4.030344 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280206 9.778162 6.913795 42 H 7.638219 10.049855 9.628576 13.940958 10.620975 43 H 6.510790 8.766361 8.659657 13.628460 9.868003 44 H 3.388300 5.143701 5.011404 9.887131 6.131579 45 H 2.546024 3.913077 3.528336 8.131803 4.476687 46 H 2.764297 4.797993 4.187322 8.566614 5.081696 47 H 2.690422 4.481699 4.391619 9.421610 5.574940 48 H 3.434131 5.704593 5.400961 10.235587 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037593 9.080598 9.038034 7.930065 6.717725 27 C 8.707722 9.617746 9.376163 8.155205 7.068190 28 C 10.090591 11.001335 10.736284 9.493946 8.430756 29 C 10.847248 11.857693 11.719387 10.531997 9.387519 30 C 10.325622 11.435613 11.459812 10.366931 9.134059 31 C 8.970770 10.104162 10.188847 9.147711 7.883555 32 H 7.856343 8.302385 8.032855 7.270396 6.765247 33 H 9.090405 10.050056 10.099610 9.188396 8.134005 34 H 5.120945 6.012342 5.856927 4.738837 3.549832 35 H 6.800446 8.070158 8.399507 7.541862 6.166782 36 H 2.929410 4.249296 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057898 8.684973 7.412169 6.426453 42 H 11.924948 12.924538 12.757689 11.549909 10.427115 43 H 11.052800 12.215036 12.322643 11.275971 10.010502 44 H 7.097347 8.255515 8.567672 7.788497 6.551794 45 H 5.418689 6.521393 6.821675 6.100867 4.908245 46 H 6.437716 7.422973 7.300835 6.143229 4.914346 47 H 6.771940 7.925517 8.078723 7.113223 5.803301 48 H 7.827887 8.929390 8.929060 7.816113 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649032 5.638967 6.474515 7.246094 7.254676 33 H 3.121885 3.604818 4.014638 4.035516 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048545 4.095295 36 H 7.295111 8.312033 9.598532 10.022269 9.203341 37 H 8.338217 9.149168 10.518451 11.160987 10.515022 38 H 10.059374 10.641798 12.027388 12.854193 12.386076 39 H 8.155162 8.195960 9.481305 10.612257 10.588802 40 H 5.896995 6.131482 7.471940 8.478047 8.316517 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974613 4.910840 4.965855 4.034611 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320582 3.653289 4.737907 5.443983 5.226280 47 H 4.006247 4.726048 5.640883 5.962967 5.409421 48 H 2.663622 3.188244 3.928237 4.239077 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506820 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951917 4.910492 0.000000 35 H 2.824020 7.117038 4.795808 3.492952 0.000000 36 H 7.843567 8.688665 8.556262 5.241772 5.201963 37 H 9.137482 8.315071 9.275423 5.649698 6.813025 38 H 11.038941 9.057750 10.896015 7.036243 8.940051 39 H 9.446151 7.324227 9.455388 5.024251 8.080820 40 H 7.124815 6.403543 7.536328 2.762080 5.623166 41 H 3.368415 5.283114 4.149025 3.165931 4.518272 42 H 3.389596 8.032559 4.802503 6.928984 6.056090 43 H 2.135099 8.047865 4.126001 6.554352 4.566537 44 H 2.794039 5.150831 2.702173 3.633598 2.572182 45 H 4.099029 4.582080 3.798092 2.546474 3.019067 46 H 4.247927 7.379907 6.214279 2.662283 3.061599 47 H 4.429267 8.570764 6.827303 3.900316 2.516915 48 H 3.068386 7.874465 5.718099 3.756731 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309158 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815023 10.103617 7.350905 5.444929 42 H 11.085363 12.244296 13.926225 11.589044 9.497614 43 H 9.711224 11.158569 13.134053 11.550447 9.235042 44 H 6.035331 7.109091 9.065086 8.302755 6.104970 45 H 4.819063 5.519167 7.341709 6.673109 4.592433 46 H 5.809600 6.874467 8.449168 6.369747 4.033464 47 H 5.372396 6.959684 8.856040 7.531682 5.145074 48 H 6.701139 8.108011 9.919668 8.081810 5.695769 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965282 4.514081 0.000000 45 H 4.563386 7.190071 6.074723 1.773867 0.000000 46 H 3.492367 6.400426 6.061847 4.762900 4.395575 47 H 4.894387 6.878350 5.989846 4.918714 4.817700 48 H 3.550526 5.137173 4.551638 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213748495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= 0.000005 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000024 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1331 706. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000069 -0.000001033 -0.000000773 2 9 -0.000000016 -0.000000211 -0.000000160 3 9 0.000000959 0.000001373 0.000000556 4 8 0.000000224 0.000000343 0.000000155 5 7 -0.000000472 0.000000159 0.000000400 6 7 -0.000000813 0.000000417 0.000000928 7 7 -0.000000852 0.000000692 0.000001054 8 7 0.000000173 -0.000000321 -0.000000353 9 7 -0.000000221 -0.000000092 0.000000097 10 6 -0.000000934 0.000000688 0.000000958 11 6 -0.000000766 0.000000712 0.000000986 12 6 -0.000000463 -0.000000099 0.000000198 13 6 0.000000094 0.000000082 0.000000009 14 6 0.000000257 -0.000000268 -0.000000378 15 6 0.000000814 -0.000000121 -0.000000596 16 6 0.000000033 -0.000000505 -0.000000513 17 6 -0.000000286 -0.000001096 -0.000000769 18 6 -0.000000166 -0.000000658 -0.000000443 19 6 -0.000000444 -0.000000114 -0.000000207 20 6 -0.000000136 -0.000000561 -0.000000351 21 6 -0.000000366 -0.000000783 -0.000000322 22 6 -0.000000315 -0.000000769 -0.000000346 23 6 -0.000000168 -0.000000311 -0.000000100 24 6 0.000000086 -0.000000058 0.000000078 25 6 0.000000161 -0.000000267 -0.000000184 26 6 0.000000280 0.000000371 0.000000112 27 6 0.000000548 0.000000759 0.000000277 28 6 0.000000681 0.000000986 0.000000409 29 6 0.000000622 0.000000827 0.000000301 30 6 0.000000385 0.000000416 0.000000099 31 6 0.000000202 0.000000173 0.000000037 32 1 -0.000001030 0.000000837 0.000001274 33 1 -0.000000631 0.000000442 0.000000755 34 1 0.000000159 0.000000168 0.000000064 35 1 0.000000161 -0.000000508 -0.000000476 36 1 -0.000000353 -0.000001358 -0.000000889 37 1 -0.000000610 -0.000001112 -0.000000558 38 1 -0.000000667 -0.000000904 -0.000000405 39 1 0.000000226 0.000000280 0.000000058 40 1 0.000000311 0.000000067 -0.000000159 41 1 0.000000604 0.000000891 0.000000364 42 1 0.000000756 0.000001009 0.000000376 43 1 0.000000307 0.000000268 0.000000039 44 1 -0.000000521 -0.000000258 0.000000126 45 1 -0.000000544 -0.000000235 0.000000127 46 1 0.000000928 0.000000049 -0.000000460 47 1 0.000000919 -0.000000393 -0.000000872 48 1 0.000000953 0.000000024 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001373 RMS 0.000000560 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 0.000000034 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= -4.64D-11 DEPred=-2.28D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.17401286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 -0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.484984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972967 6.685673 2 9 0 -2.018489 10.802727 2.800189 3 9 0 2.366577 9.395218 -0.054846 4 8 0 1.083378 8.432579 4.455566 5 7 0 1.115330 11.190451 5.099052 6 7 0 2.097017 10.918155 5.982098 7 7 0 2.730046 12.575649 4.579132 8 7 0 -0.484681 7.382120 6.489046 9 7 0 3.758510 4.215864 11.982160 10 6 0 3.039210 11.773541 5.629290 11 6 0 1.511143 12.175292 4.271203 12 6 0 -0.112706 10.433345 5.106645 13 6 0 -0.057031 9.194294 4.172751 14 6 0 -1.349037 8.335053 4.371637 15 6 0 -1.352171 7.108865 3.451824 16 6 0 -1.469124 7.889809 5.802129 17 6 0 -2.181894 7.279904 8.045554 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977799 4.698287 11.269392 20 6 0 0.125556 6.445498 8.681324 21 6 0 -0.111895 6.374193 10.061048 22 6 0 0.817386 5.800586 10.912231 23 6 0 2.015281 5.290111 10.393831 24 6 0 2.267855 5.364706 9.018327 25 6 0 1.329320 5.937631 8.175088 26 6 0 0.056488 9.651385 2.723855 27 6 0 1.173932 9.306748 1.963452 28 6 0 1.281482 9.742303 0.651786 29 6 0 0.308411 10.522354 0.047123 30 6 0 -0.810994 10.873872 0.793772 31 6 0 -0.916155 10.437338 2.103754 32 1 0 3.982965 11.823866 6.155262 33 1 0 0.886132 12.564631 3.479445 34 1 0 0.931540 8.013623 5.323169 35 1 0 -2.212458 8.963226 4.133945 36 1 0 -2.731946 7.071860 8.951963 37 1 0 -1.024009 6.787123 10.479760 38 1 0 0.627648 5.752027 11.979098 39 1 0 3.196190 4.971137 8.618308 40 1 0 1.519936 5.990325 7.109036 41 1 0 1.954614 8.701581 2.407151 42 1 0 0.428276 10.844594 -0.981049 43 1 0 -1.604695 11.481727 0.373491 44 1 0 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6.320667 9.527834 4.987852 5.903045 18 C 2.541483 6.340432 8.785208 4.086974 5.318443 19 C 8.186117 11.573870 12.274897 7.997624 9.148227 20 C 3.980877 7.626934 9.489135 4.766859 6.027180 21 C 4.697982 8.715910 10.844387 6.089914 7.023092 22 C 6.071661 9.943280 11.644662 6.977582 7.932998 23 C 6.761598 10.213894 11.231658 6.782811 7.978634 24 C 6.292321 9.306453 9.928607 5.624377 7.115359 25 C 4.977391 7.985395 8.986803 4.485543 6.090969 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642538 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939849 5.159405 30 C 6.910543 2.342822 3.606040 4.791377 4.727196 31 C 5.590318 1.354131 4.064713 3.680789 3.696745 32 H 7.958652 6.951021 6.861230 4.774662 3.120917 33 H 6.794825 3.464465 4.972737 4.250362 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190022 35 H 2.837852 2.280415 6.220944 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051928 6.827096 37 H 4.422245 8.722951 11.369967 6.590865 7.274481 38 H 6.770293 10.805739 12.693011 7.999786 8.783468 39 H 7.118045 9.749401 9.771609 5.811538 7.442782 40 H 4.918925 7.365177 7.976923 3.632642 5.589727 41 H 6.558010 4.511634 2.590806 2.242191 3.761011 42 H 8.860999 4.504017 2.591438 5.983624 6.128563 43 H 7.348245 2.553650 4.506439 5.760762 5.460248 44 H 4.157616 2.309339 6.128255 3.357542 2.073989 45 H 3.482602 3.832951 6.766295 2.730794 2.038834 46 H 4.209663 4.649942 5.476898 2.607620 5.160696 47 H 3.466773 4.391342 6.574079 3.932588 5.952672 48 H 4.608274 3.474730 4.879400 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407460 6.399608 0.000000 9 N 9.147787 11.213766 7.629164 0.000000 10 C 1.320563 1.357126 5.695750 9.899234 0.000000 11 C 2.202454 1.319406 5.645941 11.307609 2.083457 12 C 2.425765 3.598468 3.370367 10.045700 3.464658 13 C 3.299296 4.400739 2.971882 10.016486 4.284942 14 C 4.597965 5.887668 2.477622 10.048622 5.715033 15 C 5.727990 6.915276 3.170477 10.356406 6.766445 16 C 4.681947 6.409824 1.303353 8.889252 5.953009 17 C 5.983627 8.011750 2.305145 7.757165 7.300070 18 C 5.197030 7.331409 1.377311 6.860092 6.498364 19 C 8.210847 10.337977 6.484091 1.162016 9.048411 20 C 5.583649 7.822410 2.460840 5.391210 6.796494 21 C 6.493436 8.751348 3.730159 4.830019 7.663087 22 C 7.220330 9.469312 4.874545 3.508034 8.277811 23 C 7.151569 9.348832 5.086615 2.591456 8.110742 24 C 6.331561 8.480434 4.247785 3.510868 7.290660 25 C 5.495833 7.678295 2.867035 4.833140 6.592622 26 C 4.047791 4.375076 4.429344 11.356323 4.673514 27 C 4.426989 4.466429 5.190009 11.531333 4.796113 28 C 5.519053 5.054724 6.539373 12.847357 5.656066 29 C 6.211256 5.533484 7.210301 13.932699 6.339032 30 C 5.947875 5.455636 6.688420 13.798169 6.246255 31 C 4.934768 4.898434 5.362025 12.575458 5.464408 32 H 2.099309 2.149225 6.308755 9.585657 1.081598 33 H 3.231160 2.146963 6.147784 12.257595 3.143787 34 H 3.198254 4.959869 1.940038 8.170490 4.321223 35 H 5.080255 6.138089 3.321387 10.944605 6.141168 36 H 6.850763 8.902061 3.348495 7.711344 8.151822 37 H 6.858220 9.078401 4.070711 5.633921 8.056125 38 H 8.050586 10.283063 5.833965 3.487420 9.077132 39 H 6.597333 8.623272 4.888293 3.493156 7.431795 40 H 5.087879 7.157602 2.517930 5.648651 6.159824 41 H 4.208767 4.508569 4.934877 10.726439 4.582081 42 H 7.160693 6.261814 8.283993 14.935705 7.167740 43 H 6.743646 6.137920 7.447229 14.707751 7.019575 44 H 3.253563 3.964674 4.090114 10.980789 4.115315 45 H 2.502580 4.182253 2.757485 9.223702 3.735550 46 H 5.619885 6.927991 2.987936 9.629821 6.637205 47 H 6.623555 7.908476 3.466880 10.530167 7.726163 48 H 6.082402 6.931893 4.177891 11.320035 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520032 1.502987 2.479412 17 C 7.200630 4.781518 4.814409 3.912116 4.671194 18 C 6.653075 4.379660 4.269475 3.668593 4.344504 19 C 10.345595 8.967807 8.932334 8.917768 9.256019 20 C 7.362035 5.360786 5.283602 4.931353 5.474614 21 C 8.355197 6.404907 6.529014 6.143687 6.764604 22 C 9.231545 7.485476 7.596213 7.341408 7.878848 23 C 9.227483 7.676947 7.631445 7.540366 7.927109 24 C 8.336179 6.830771 6.599276 6.595195 6.865321 25 C 7.360829 5.630829 5.342895 5.233304 5.556204 26 C 3.298548 2.513518 1.523521 2.534446 2.996441 27 C 3.697023 3.578312 2.531584 3.620624 3.664305 28 C 4.367191 4.718799 3.806458 4.768362 4.659542 29 C 4.692720 5.077797 4.349494 5.121801 5.099159 30 C 4.379331 4.391189 3.847979 4.419979 4.640408 31 C 3.689186 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212156 6.616901 7.616002 33 H 1.081251 2.861439 3.567829 4.866346 5.897130 34 H 4.331520 2.644312 1.922165 2.491939 3.088017 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121474 5.739902 5.873735 4.948482 5.670686 37 H 8.602647 6.557116 6.819668 6.309587 7.042946 38 H 10.072266 8.348262 8.559033 8.273619 8.858617 39 H 8.581175 7.288092 6.941288 7.071720 7.207636 40 H 6.804939 5.139603 4.623204 4.606746 4.782816 41 H 3.967118 3.815768 2.721549 3.861044 3.816138 42 H 5.525352 6.125504 5.433292 6.173158 6.064323 43 H 5.038019 5.072266 4.697019 5.094320 5.353674 44 H 2.734469 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042066 4.213962 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716848 1.401822 22 C 5.975460 4.404758 3.772668 2.451532 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761870 2.452637 2.423041 25 C 4.156107 3.761263 2.484606 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236133 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573432 8.982761 8.551636 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737009 9.094014 31 C 4.524782 6.846639 6.606909 11.493846 7.764301 32 H 6.732517 7.888364 6.999167 8.828281 7.084309 33 H 5.726784 7.628268 7.211460 11.266663 8.067329 34 H 2.451105 4.200380 3.185383 7.108882 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826414 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674020 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778169 6.913799 42 H 7.638218 10.049854 9.628575 13.940963 10.620976 43 H 6.510789 8.766358 8.659655 13.628462 9.868002 44 H 3.388294 5.143691 5.011396 9.887128 6.131572 45 H 2.546025 3.913074 3.528332 8.131799 4.476682 46 H 2.764295 4.797991 4.187317 8.566607 5.081691 47 H 2.690425 4.481705 4.391623 9.421610 5.574943 48 H 3.434131 5.704595 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038036 7.930078 6.717739 27 C 8.707714 9.617741 9.376168 8.155221 7.068205 28 C 10.090583 11.001329 10.736289 9.493961 8.430771 29 C 10.847239 11.857686 11.719391 10.532011 9.387532 30 C 10.325611 11.435605 11.459814 10.366944 9.134071 31 C 8.970758 10.104152 10.188848 9.147723 7.883567 32 H 7.856334 8.302382 8.032882 7.270453 6.765301 33 H 9.090384 10.050041 10.099621 9.188432 8.134041 34 H 5.120936 6.012336 5.856930 4.738850 3.549848 35 H 6.800442 8.070155 8.399507 7.541866 6.166787 36 H 2.929415 4.249299 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262526 9.057894 8.684979 7.412186 6.426470 42 H 11.924939 12.924532 12.757693 11.549924 10.427129 43 H 11.052788 12.215027 12.322643 11.275983 10.010513 44 H 7.097322 8.255494 8.567668 7.788510 6.551809 45 H 5.418664 6.521372 6.821671 6.100881 4.908263 46 H 6.437716 7.422972 7.300829 6.143218 4.914333 47 H 6.771952 7.925527 8.078725 7.113215 5.803292 48 H 7.827887 8.929389 8.929055 7.816106 6.534946 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649022 5.638956 6.474501 7.246078 7.254661 33 H 3.121896 3.604840 4.014660 4.035529 3.598853 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036915 4.993997 5.048542 4.095293 36 H 7.295110 8.312033 9.598531 10.022268 9.203338 37 H 8.338197 9.149150 10.518433 11.160968 10.515001 38 H 10.059361 10.641787 12.027377 12.854181 12.386061 39 H 8.155184 8.195984 9.481329 10.612280 10.588823 40 H 5.897021 6.131510 7.471966 8.478072 8.316539 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974617 4.910844 4.965859 4.034615 45 H 3.459109 4.487517 5.711462 6.131351 5.425715 46 H 3.320588 3.653295 4.737913 5.443990 5.226287 47 H 4.006246 4.726045 5.640879 5.962963 5.409418 48 H 2.663620 3.188237 3.928231 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506808 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951922 4.910505 0.000000 35 H 2.824019 7.117039 4.795805 3.492953 0.000000 36 H 7.843565 8.688678 8.556253 5.241774 5.201964 37 H 9.137460 8.315037 9.275378 5.649682 6.813017 38 H 11.038926 9.057729 10.895985 7.036232 8.940046 39 H 9.446171 7.324309 9.455444 5.024272 8.080827 40 H 7.124838 6.403623 7.536388 2.762113 5.623173 41 H 3.368415 5.283105 4.149051 3.165932 4.518270 42 H 3.389596 8.032541 4.802517 6.928984 6.056086 43 H 2.135099 8.047849 4.125997 6.554353 4.566535 44 H 2.794041 5.150831 2.702167 3.633597 2.572181 45 H 4.099031 4.582082 3.798090 2.546472 3.019074 46 H 4.247934 7.379907 6.214293 2.662280 3.061599 47 H 4.429266 8.570764 6.827305 3.900316 2.516913 48 H 3.068389 7.874455 5.718105 3.756725 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309174 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298186 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815007 10.103607 7.350932 5.444959 42 H 11.085362 12.244277 13.926212 11.589068 9.497638 43 H 9.711221 11.158547 13.134037 11.550467 9.235063 44 H 6.035321 7.109048 9.065055 8.302780 6.105002 45 H 4.819060 5.519126 7.341679 6.673135 4.592470 46 H 5.809597 6.874470 8.449169 6.369732 4.033444 47 H 5.372402 6.959703 8.856054 7.531668 5.145054 48 H 6.701142 8.108014 9.919669 8.081800 5.695757 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459624 5.965286 4.514084 0.000000 45 H 4.563386 7.190072 6.074725 1.773867 0.000000 46 H 3.492370 6.400433 6.061854 4.762900 4.395574 47 H 4.894384 6.878346 5.989843 4.918711 4.817703 48 H 3.550516 5.137170 4.551642 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210816946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000018 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 4.40D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000158 -0.000001057 -0.000000797 2 9 -0.000000047 -0.000000205 -0.000000162 3 9 0.000000921 0.000001391 0.000000585 4 8 0.000000274 0.000000413 0.000000062 5 7 -0.000000806 0.000000381 0.000000845 6 7 -0.000000655 0.000000284 0.000000368 7 7 -0.000000814 0.000000830 0.000001169 8 7 -0.000000042 -0.000000388 -0.000000348 9 7 -0.000000278 -0.000000138 0.000000059 10 6 -0.000000885 0.000000748 0.000001327 11 6 -0.000000733 0.000000212 0.000000628 12 6 -0.000000356 0.000000010 0.000000223 13 6 0.000000110 0.000000116 0.000000065 14 6 0.000000290 -0.000000289 -0.000000406 15 6 0.000000790 -0.000000170 -0.000000542 16 6 0.000000170 -0.000000570 -0.000000412 17 6 -0.000000166 -0.000001070 -0.000000732 18 6 0.000000019 -0.000000662 -0.000000510 19 6 -0.000000170 -0.000000124 0.000000013 20 6 -0.000000128 -0.000000548 -0.000000425 21 6 -0.000000413 -0.000000825 -0.000000486 22 6 -0.000000478 -0.000000706 -0.000000319 23 6 -0.000000167 -0.000000372 -0.000000126 24 6 0.000000043 -0.000000016 -0.000000091 25 6 0.000000022 -0.000000098 -0.000000183 26 6 0.000000315 0.000000294 0.000000123 27 6 0.000000517 0.000000752 0.000000349 28 6 0.000000740 0.000000990 0.000000334 29 6 0.000000635 0.000000803 0.000000309 30 6 0.000000351 0.000000408 0.000000151 31 6 0.000000209 0.000000217 0.000000002 32 1 -0.000000985 0.000000877 0.000001295 33 1 -0.000000655 0.000000462 0.000000704 34 1 0.000000133 0.000000182 0.000000070 35 1 0.000000165 -0.000000442 -0.000000478 36 1 -0.000000399 -0.000001336 -0.000000852 37 1 -0.000000625 -0.000001141 -0.000000553 38 1 -0.000000663 -0.000000939 -0.000000355 39 1 0.000000267 0.000000286 0.000000074 40 1 0.000000327 0.000000062 -0.000000091 41 1 0.000000603 0.000000897 0.000000392 42 1 0.000000770 0.000001015 0.000000373 43 1 0.000000307 0.000000270 0.000000037 44 1 -0.000000562 -0.000000234 0.000000115 45 1 -0.000000566 -0.000000276 0.000000077 46 1 0.000000905 0.000000093 -0.000000491 47 1 0.000000924 -0.000000404 -0.000000864 48 1 0.000000944 0.000000020 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000562 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 0.000000038 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= 2.96D-11 DEPred=-9.48D-12 R=-3.12D+00 Trust test=-3.12D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.80868305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 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0.00834 D84 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D85 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D87 -3.11563 -0.00000 0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 -0.00000 0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D92 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12462 0.00000 0.00000 0.00000 0.00000 -3.12461 D102 0.01295 -0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.436842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972965 6.685675 2 9 0 -2.018490 10.802730 2.800187 3 9 0 2.366573 9.395211 -0.054846 4 8 0 1.083374 8.432579 4.455566 5 7 0 1.115336 11.190447 5.099052 6 7 0 2.097017 10.918150 5.982103 7 7 0 2.730064 12.575631 4.579130 8 7 0 -0.484684 7.382125 6.489048 9 7 0 3.758517 4.215872 11.982157 10 6 0 3.039216 11.773530 5.629297 11 6 0 1.511161 12.175278 4.271195 12 6 0 -0.112705 10.433348 5.106642 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349042 8.335058 4.371640 15 6 0 -1.352181 7.108870 3.451827 16 6 0 -1.469127 7.889814 5.802132 17 6 0 -2.181896 7.279901 8.045555 18 6 0 -0.861542 7.036550 7.767931 19 6 0 2.977805 4.698296 11.269390 20 6 0 0.125556 6.445501 8.681324 21 6 0 -0.111908 6.374164 10.061044 22 6 0 0.817375 5.800560 10.912227 23 6 0 2.015285 5.290118 10.393830 24 6 0 2.267872 5.364743 9.018330 25 6 0 1.329334 5.937665 8.175092 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173928 9.306744 1.963452 28 6 0 1.281479 9.742298 0.651785 29 6 0 0.308409 10.522349 0.047121 30 6 0 -0.810995 10.873871 0.793770 31 6 0 -0.916157 10.437338 2.103753 32 1 0 3.982969 11.823853 6.155274 33 1 0 0.886157 12.564614 3.479430 34 1 0 0.931535 8.013625 5.323169 35 1 0 -2.212461 8.963234 4.133950 36 1 0 -2.731949 7.071856 8.951963 37 1 0 -1.024035 6.787068 10.479755 38 1 0 0.627626 5.751976 11.979091 39 1 0 3.196219 4.971200 8.618314 40 1 0 1.519962 5.990382 7.109043 41 1 0 1.954610 8.701577 2.407152 42 1 0 0.428276 10.844588 -0.981051 43 1 0 -1.604694 11.481727 0.373488 44 1 0 -0.937377 11.088960 4.820663 45 1 0 -0.265811 10.108333 6.137467 46 1 0 -0.463415 6.500623 3.634177 47 1 0 -2.239525 6.496788 3.633183 48 1 0 -1.354693 7.415219 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898406 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787178 0.000000 5 N 5.430691 3.905889 5.599208 2.832125 0.000000 6 N 5.895805 5.203394 6.231915 3.088017 1.348193 7 N 7.617027 5.371832 5.632134 4.460015 2.190068 8 N 2.554162 5.259353 7.416517 2.774402 4.358379 9 N 9.345096 12.691300 13.177727 9.032529 10.149298 10 C 7.181374 5.875943 6.198252 4.045357 2.079053 11 C 6.595173 4.062781 5.212978 3.771576 1.346074 12 C 4.082161 3.014664 5.819408 2.420244 1.442685 13 C 4.030380 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714193 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320673 9.527833 4.987853 5.903049 18 C 2.541483 6.340436 8.785206 4.086974 5.318442 19 C 8.186118 11.573871 12.274890 7.997621 9.148218 20 C 3.980877 7.626936 9.489132 4.766857 6.027177 21 C 4.697981 8.715922 10.844392 6.089923 7.023111 22 C 6.071661 9.943291 11.644664 6.977589 7.933011 23 C 6.761599 10.213895 11.231652 6.782809 7.978626 24 C 6.292322 9.306445 9.928592 5.624364 7.115329 25 C 4.977393 7.985386 8.986788 4.485529 6.090939 26 C 5.255760 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642536 3.658382 28 C 7.585749 4.077983 1.340607 4.027823 4.680055 29 C 7.827124 3.615584 2.348804 4.939847 5.159407 30 C 6.910547 2.342822 3.606040 4.791376 4.727200 31 C 5.590323 1.354131 4.064713 3.680789 3.696749 32 H 7.958652 6.951029 6.861241 4.774662 3.120918 33 H 6.794839 3.464475 4.972711 4.250347 2.136359 34 H 4.125039 4.779874 5.735081 0.975353 3.190017 35 H 2.837853 2.280415 6.220947 3.353738 4.118996 36 H 2.449669 7.229993 10.607333 6.051929 6.827102 37 H 4.422243 8.722973 11.369980 6.590882 7.274519 38 H 6.770292 10.805754 12.693019 7.999798 8.783494 39 H 7.118047 9.749386 9.771585 5.811517 7.442736 40 H 4.918928 7.365160 7.976899 3.632613 5.589675 41 H 6.558009 4.511634 2.590806 2.242189 3.761007 42 H 8.861002 4.504017 2.591438 5.983623 6.128565 43 H 7.348251 2.553651 4.506439 5.760762 5.460253 44 H 4.157630 2.309341 6.128251 3.357542 2.073989 45 H 3.482608 3.832951 6.766294 2.730795 2.038834 46 H 4.209660 4.649938 5.476894 2.607621 5.160694 47 H 3.466765 4.391341 6.574082 3.932589 5.952672 48 H 4.608269 3.474725 4.879406 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407453 6.399600 0.000000 9 N 9.147773 11.213745 7.629165 0.000000 10 C 1.320563 1.357126 5.695742 9.899213 0.000000 11 C 2.202454 1.319406 5.645934 11.307594 2.083457 12 C 2.425764 3.598468 3.370367 10.045699 3.464658 13 C 3.299298 4.400737 2.971882 10.016484 4.284943 14 C 4.597964 5.887666 2.477622 10.048623 5.715032 15 C 5.727991 6.915273 3.170479 10.356409 6.766446 16 C 4.681943 6.409822 1.303353 8.889253 5.953006 17 C 5.983626 8.011754 2.305145 7.757166 7.300069 18 C 5.197025 7.331405 1.377311 6.860092 6.498357 19 C 8.210833 10.337957 6.484091 1.162016 9.048390 20 C 5.583641 7.822401 2.460840 5.391210 6.796483 21 C 6.493452 8.751364 3.730161 4.830020 7.663101 22 C 7.220341 9.469323 4.874547 3.508034 8.277820 23 C 7.151556 9.348815 5.086615 2.591456 8.110724 24 C 6.331524 8.480390 4.247783 3.510869 7.290615 25 C 5.495795 7.678253 2.867032 4.833140 6.592578 26 C 4.047796 4.375077 4.429343 11.356320 4.673520 27 C 4.426995 4.466425 5.190007 11.531328 4.796118 28 C 5.519059 5.054721 6.539372 12.847351 5.656073 29 C 6.211263 5.533487 7.210300 13.932694 6.339041 30 C 5.947881 5.455642 6.688420 13.798166 6.246265 31 C 4.934774 4.898440 5.362025 12.575456 5.464416 32 H 2.099310 2.149225 6.308745 9.585631 1.081598 33 H 3.231160 2.146964 6.147780 12.257581 3.143788 34 H 3.198251 4.959859 1.940036 8.170488 4.321217 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850763 8.902066 3.348495 7.711347 8.151821 37 H 6.858256 9.078441 4.070716 5.633920 8.056163 38 H 8.050610 10.283089 5.833968 3.487421 9.077156 39 H 6.597277 8.623205 4.888290 3.493157 7.431727 40 H 5.087817 7.157535 2.517925 5.648651 6.159755 41 H 4.208771 4.508560 4.934874 10.726432 4.582083 42 H 7.160700 6.261817 8.283992 14.935700 7.167750 43 H 6.743653 6.137930 7.447230 14.707749 7.019585 44 H 3.253562 3.964676 4.090118 10.980790 4.115315 45 H 2.502578 4.182253 2.757485 9.223704 3.735548 46 H 5.619885 6.927984 2.987940 9.629827 6.637203 47 H 6.623554 7.908474 3.466880 10.530169 7.726162 48 H 6.082406 6.931894 4.177893 11.320040 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789377 2.543930 1.564331 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200637 4.781526 4.814411 3.912116 4.671190 18 C 6.653075 4.379664 4.269476 3.668593 4.344504 19 C 10.345580 8.967806 8.932332 8.917769 9.256022 20 C 7.362030 5.360788 5.283602 4.931353 5.474615 21 C 8.355215 6.404926 6.529024 6.143690 6.764601 22 C 9.231558 7.485492 7.596221 7.341411 7.878846 23 C 9.227471 7.676947 7.631444 7.540366 7.927112 24 C 8.336143 6.830754 6.599265 6.595192 6.865328 25 C 7.360794 5.630811 5.342883 5.233301 5.556211 26 C 3.298543 2.513518 1.523521 2.534446 2.996441 27 C 3.697011 3.578311 2.531584 3.620625 3.664306 28 C 4.367181 4.718798 3.806458 4.768363 4.659543 29 C 4.692716 5.077796 4.349494 5.121801 5.099159 30 C 4.379332 4.391189 3.847979 4.419979 4.640407 31 C 3.689188 3.108520 2.562031 3.122545 3.617474 32 H 3.127793 4.450581 5.212158 6.616901 7.616004 33 H 1.081251 2.861440 3.567821 4.866343 5.897123 34 H 4.331509 2.644311 1.922164 2.491938 3.088019 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121483 5.739910 5.873737 4.948482 5.670682 37 H 8.602688 6.557151 6.819688 6.309594 7.042941 38 H 10.072293 8.348286 8.559046 8.273623 8.858613 39 H 8.581118 7.288064 6.941269 7.071716 7.207646 40 H 6.804880 5.139568 4.623180 4.606741 4.782829 41 H 3.967102 3.815766 2.721548 3.861044 3.816140 42 H 5.525347 6.125503 5.433292 6.173159 6.064323 43 H 5.038024 5.072266 4.697019 5.094321 5.353672 44 H 2.734472 1.091648 2.187360 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042056 4.213962 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861901 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719912 3.027773 2.501814 3.716849 1.401822 22 C 5.975461 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941109 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556592 10.540031 7.376694 28 C 6.125651 8.527966 7.909055 11.876574 8.756628 29 C 6.573433 8.982763 8.551637 12.922252 9.550057 30 C 5.866977 8.208798 7.960309 12.737007 9.094015 31 C 4.524784 6.846643 6.606911 11.493844 7.764302 32 H 6.732512 7.888360 6.999158 8.828256 7.084295 33 H 5.726785 7.628279 7.211462 11.266651 8.067327 34 H 2.451104 4.200380 3.185383 7.108880 3.792865 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826418 2.740230 2.728119 4.582708 2.161615 38 H 6.864513 5.069583 4.647754 2.671565 3.407098 39 H 6.181799 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030343 2.683311 4.593831 2.150248 41 H 4.889460 7.136065 6.280205 9.778162 6.913795 42 H 7.638219 10.049856 9.628576 13.940958 10.620975 43 H 6.510791 8.766362 8.659658 13.628460 9.868003 44 H 3.388300 5.143703 5.011404 9.887129 6.131578 45 H 2.546026 3.913082 3.528337 8.131801 4.476686 46 H 2.764296 4.797989 4.187319 8.566613 5.081694 47 H 2.690423 4.481698 4.391620 9.421612 5.574941 48 H 3.434131 5.704592 5.400960 10.235586 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037592 9.080597 9.038034 7.930066 6.717726 27 C 8.707721 9.617746 9.376163 8.155207 7.068191 28 C 10.090590 11.001334 10.736285 9.493947 8.430757 29 C 10.847247 11.857692 11.719388 10.531998 9.387520 30 C 10.325621 11.435613 11.459812 10.366933 9.134060 31 C 8.970769 10.104161 10.188847 9.147713 7.883556 32 H 7.856346 8.302388 8.032859 7.270402 6.765253 33 H 9.090404 10.050056 10.099611 9.188400 8.134009 34 H 5.120944 6.012342 5.856928 4.738838 3.549834 35 H 6.800445 8.070158 8.399507 7.541863 6.166783 36 H 2.929411 4.249297 5.271603 5.283639 4.287650 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262531 9.057897 8.684973 7.412170 6.426454 42 H 11.924947 12.924537 12.757690 11.549910 10.427116 43 H 11.052799 12.215036 12.322643 11.275973 10.010503 44 H 7.097344 8.255512 8.567670 7.788497 6.551795 45 H 5.418687 6.521390 6.821673 6.100866 4.908246 46 H 6.437715 7.422972 7.300834 6.143228 4.914344 47 H 6.771942 7.925519 8.078726 7.113225 5.803302 48 H 7.827886 8.929390 8.929059 7.816113 6.534953 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638964 6.474511 7.246090 7.254672 33 H 3.121885 3.604819 4.014639 4.035515 3.598848 34 H 3.194433 3.608131 4.993255 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295113 8.312033 9.598532 10.022270 9.203342 37 H 8.338215 9.149166 10.518449 11.160985 10.515020 38 H 10.059373 10.641797 12.027387 12.854192 12.386074 39 H 8.155164 8.195962 9.481307 10.612259 10.588804 40 H 5.896998 6.131485 7.471943 8.478050 8.316519 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974614 4.910841 4.965856 4.034613 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320583 3.653290 4.737908 5.443984 5.226281 47 H 4.006247 4.726047 5.640881 5.962965 5.409420 48 H 2.663621 3.188242 3.928235 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951917 4.910492 0.000000 35 H 2.824020 7.117039 4.795807 3.492952 0.000000 36 H 7.843568 8.688675 8.556267 5.241773 5.201964 37 H 9.137480 8.315072 9.275420 5.649697 6.813024 38 H 11.038940 9.057751 10.896013 7.036243 8.940051 39 H 9.446153 7.324233 9.455392 5.024253 8.080821 40 H 7.124818 6.403550 7.536333 2.762083 5.623167 41 H 3.368415 5.283111 4.149027 3.165930 4.518271 42 H 3.389596 8.032554 4.802503 6.928983 6.056089 43 H 2.135099 8.047862 4.125999 6.554352 4.566537 44 H 2.794040 5.150831 2.702173 3.633597 2.572182 45 H 4.099030 4.582080 3.798092 2.546473 3.019069 46 H 4.247929 7.379907 6.214280 2.662283 3.061599 47 H 4.429266 8.570764 6.827302 3.900317 2.516915 48 H 3.068387 7.874462 5.718098 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309161 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298194 4.957104 4.301407 0.000000 40 H 4.758643 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815021 10.103615 7.350907 5.444931 42 H 11.085364 12.244294 13.926224 11.589046 9.497616 43 H 9.711226 11.158567 13.134052 11.550449 9.235045 44 H 6.035334 7.109086 9.065083 8.302756 6.104973 45 H 4.819068 5.519164 7.341706 6.673109 4.592436 46 H 5.809595 6.874466 8.449167 6.369746 4.033463 47 H 5.372393 6.959686 8.856042 7.531683 5.145075 48 H 6.701137 8.108011 9.919667 8.081810 5.695769 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514083 0.000000 45 H 4.563385 7.190071 6.074724 1.773867 0.000000 46 H 3.492368 6.400428 6.061848 4.762900 4.395575 47 H 4.894386 6.878349 5.989845 4.918713 4.817701 48 H 3.550523 5.137171 4.551639 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213397343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2206 1155. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000065 -0.000001061 -0.000000769 2 9 -0.000000030 -0.000000219 -0.000000139 3 9 0.000000949 0.000001378 0.000000565 4 8 0.000000201 0.000000273 0.000000227 5 7 -0.000000481 0.000000087 0.000000254 6 7 -0.000000799 0.000000515 0.000001171 7 7 -0.000000960 0.000000617 0.000001052 8 7 0.000000196 -0.000000364 -0.000000361 9 7 -0.000000252 -0.000000045 0.000000062 10 6 -0.000000893 0.000000648 0.000000822 11 6 -0.000000661 0.000000894 0.000001039 12 6 -0.000000471 -0.000000179 0.000000153 13 6 0.000000079 0.000000073 -0.000000002 14 6 0.000000293 -0.000000254 -0.000000377 15 6 0.000000815 -0.000000121 -0.000000595 16 6 0.000000004 -0.000000492 -0.000000569 17 6 -0.000000268 -0.000001055 -0.000000710 18 6 -0.000000223 -0.000000680 -0.000000420 19 6 -0.000000126 -0.000000363 0.000000093 20 6 -0.000000165 -0.000000545 -0.000000313 21 6 -0.000000439 -0.000000801 -0.000000399 22 6 -0.000000528 -0.000000650 -0.000000279 23 6 -0.000000253 -0.000000242 -0.000000177 24 6 0.000000104 -0.000000046 -0.000000178 25 6 0.000000144 -0.000000191 -0.000000198 26 6 0.000000260 0.000000391 0.000000112 27 6 0.000000578 0.000000753 0.000000237 28 6 0.000000685 0.000000987 0.000000410 29 6 0.000000618 0.000000840 0.000000306 30 6 0.000000407 0.000000411 0.000000077 31 6 0.000000193 0.000000175 0.000000024 32 1 -0.000001053 0.000000829 0.000001272 33 1 -0.000000634 0.000000436 0.000000770 34 1 0.000000193 0.000000185 0.000000026 35 1 0.000000165 -0.000000493 -0.000000473 36 1 -0.000000319 -0.000001344 -0.000000903 37 1 -0.000000591 -0.000001104 -0.000000557 38 1 -0.000000648 -0.000000905 -0.000000333 39 1 0.000000287 0.000000234 0.000000056 40 1 0.000000308 0.000000049 -0.000000181 41 1 0.000000607 0.000000892 0.000000363 42 1 0.000000755 0.000001007 0.000000382 43 1 0.000000303 0.000000265 0.000000044 44 1 -0.000000519 -0.000000227 0.000000108 45 1 -0.000000570 -0.000000250 0.000000172 46 1 0.000000934 0.000000050 -0.000000473 47 1 0.000000920 -0.000000386 -0.000000854 48 1 0.000000950 0.000000027 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000563 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 0.000000049 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= 2.50D-11 DEPred=-8.44D-12 R=-2.96D+00 Trust test=-2.96D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.92779332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14352 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00001 0.00001 -0.00517 D11 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3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.583040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972969 6.685673 2 9 0 -2.018491 10.802723 2.800188 3 9 0 2.366580 9.395225 -0.054844 4 8 0 1.083378 8.432580 4.455567 5 7 0 1.115327 11.190452 5.099053 6 7 0 2.097014 10.918156 5.982099 7 7 0 2.730041 12.575653 4.579136 8 7 0 -0.484681 7.382117 6.489045 9 7 0 3.758509 4.215860 11.982159 10 6 0 3.039206 11.773544 5.629292 11 6 0 1.511138 12.175296 4.271207 12 6 0 -0.112708 10.433344 5.106644 13 6 0 -0.057031 9.194293 4.172751 14 6 0 -1.349036 8.335050 4.371636 15 6 0 -1.352167 7.108863 3.451823 16 6 0 -1.469123 7.889807 5.802128 17 6 0 -2.181892 7.279907 8.045555 18 6 0 -0.861539 7.036548 7.767929 19 6 0 2.977798 4.698283 11.269391 20 6 0 0.125557 6.445498 8.681324 21 6 0 -0.111888 6.374206 10.061049 22 6 0 0.817392 5.800598 10.912232 23 6 0 2.015280 5.290109 10.393830 24 6 0 2.267848 5.364691 9.018324 25 6 0 1.329314 5.937616 8.175086 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173934 9.306750 1.963453 28 6 0 1.281484 9.742307 0.651787 29 6 0 0.308412 10.522356 0.047124 30 6 0 -0.810994 10.873871 0.793772 31 6 0 -0.916155 10.437337 2.103754 32 1 0 3.982962 11.823869 6.155264 33 1 0 0.886127 12.564636 3.479450 34 1 0 0.931541 8.013623 5.323169 35 1 0 -2.212458 8.963223 4.133943 36 1 0 -2.731943 7.071864 8.951964 37 1 0 -1.023996 6.787148 10.479762 38 1 0 0.627660 5.752049 11.979101 39 1 0 3.196178 4.971111 8.618304 40 1 0 1.519925 5.990301 7.109032 41 1 0 1.954617 8.701585 2.407152 42 1 0 0.428278 10.844596 -0.981048 43 1 0 -1.604696 11.481725 0.373490 44 1 0 -0.937385 11.088951 4.820665 45 1 0 -0.265813 10.108327 6.137469 46 1 0 -0.463401 6.500617 3.634180 47 1 0 -2.239511 6.496779 3.633173 48 1 0 -1.354671 7.415211 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898396 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641966 4.240219 4.787180 0.000000 5 N 5.430680 3.905884 5.599208 2.832129 0.000000 6 N 5.895799 5.203390 6.231907 3.088017 1.348193 7 N 7.617016 5.371824 5.632139 4.460025 2.190068 8 N 2.554162 5.259352 7.416520 2.774403 4.358384 9 N 9.345094 12.691300 13.177736 9.032533 10.149310 10 C 7.181367 5.875936 6.198244 4.045360 2.079052 11 C 6.595159 4.062774 5.212992 3.771590 1.346074 12 C 4.082149 3.014663 5.819409 2.420245 1.442685 13 C 4.030376 2.884146 4.877173 1.400259 2.493413 14 C 2.843728 3.001171 5.875670 2.435815 3.841294 15 C 3.714201 3.809622 5.599397 2.948154 5.045916 16 C 1.736539 4.218830 7.161216 2.936510 4.250641 17 C 1.714008 6.320665 9.527834 4.987851 5.903040 18 C 2.541483 6.340431 8.785208 4.086974 5.318441 19 C 8.186117 11.573871 12.274899 7.997624 9.148230 20 C 3.980876 7.626933 9.489136 4.766858 6.027179 21 C 4.697982 8.715906 10.844383 6.089910 7.023082 22 C 6.071661 9.943277 11.644659 6.977579 7.932990 23 C 6.761597 10.213894 11.231659 6.782812 7.978635 24 C 6.292320 9.306456 9.928612 5.624382 7.115369 25 C 4.977390 7.985398 8.986808 4.485549 6.090981 26 C 5.255756 2.374225 3.622611 2.353469 3.021826 27 C 6.417351 3.623484 2.346008 2.642538 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680054 29 C 7.827120 3.615584 2.348804 4.939849 5.159405 30 C 6.910541 2.342822 3.606040 4.791377 4.727196 31 C 5.590317 1.354131 4.064713 3.680789 3.696745 32 H 7.958648 6.951022 6.861227 4.774662 3.120917 33 H 6.794821 3.464467 4.972740 4.250365 2.136359 34 H 4.125039 4.779874 5.735083 0.975353 3.190022 35 H 2.837851 2.280414 6.220944 3.353738 4.118997 36 H 2.449671 7.229985 10.607334 6.051927 6.827091 37 H 4.422245 8.722942 11.369960 6.590857 7.274463 38 H 6.770293 10.805733 12.693006 7.999781 8.783456 39 H 7.118044 9.749408 9.771617 5.811546 7.442800 40 H 4.918923 7.365184 7.976932 3.632654 5.589748 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860998 4.504017 2.591438 5.983624 6.128563 43 H 7.348243 2.553650 4.506439 5.760762 5.460248 44 H 4.157612 2.309339 6.128253 3.357542 2.073989 45 H 3.482596 3.832951 6.766295 2.730795 2.038835 46 H 4.209665 4.649943 5.476902 2.607620 5.160697 47 H 3.466778 4.391341 6.574081 3.932588 5.952672 48 H 4.608277 3.474731 4.879401 3.345544 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407461 6.399609 0.000000 9 N 9.147790 11.213770 7.629165 0.000000 10 C 1.320563 1.357126 5.695751 9.899238 0.000000 11 C 2.202454 1.319406 5.645942 11.307612 2.083457 12 C 2.425765 3.598468 3.370368 10.045703 3.464658 13 C 3.299296 4.400740 2.971882 10.016487 4.284942 14 C 4.597965 5.887668 2.477622 10.048622 5.715033 15 C 5.727989 6.915277 3.170476 10.356404 6.766445 16 C 4.681946 6.409823 1.303353 8.889253 5.953008 17 C 5.983623 8.011746 2.305145 7.757165 7.300066 18 C 5.197028 7.331407 1.377311 6.860092 6.498362 19 C 8.210849 10.337981 6.484091 1.162016 9.048414 20 C 5.583648 7.822409 2.460840 5.391210 6.796493 21 C 6.493425 8.751336 3.730157 4.830020 7.663075 22 C 7.220321 9.469303 4.874544 3.508035 8.277801 23 C 7.151570 9.348834 5.086615 2.591457 8.110744 24 C 6.331573 8.480448 4.247786 3.510869 7.290674 25 C 5.495846 7.678309 2.867036 4.833140 6.592636 26 C 4.047791 4.375077 4.429344 11.356323 4.673514 27 C 4.426988 4.466429 5.190010 11.531334 4.796112 28 C 5.519052 5.054724 6.539374 12.847358 5.656064 29 C 6.211255 5.533484 7.210301 13.932700 6.339031 30 C 5.947874 5.455636 6.688420 13.798170 6.246255 31 C 4.934768 4.898435 5.362025 12.575458 5.464408 32 H 2.099309 2.149225 6.308755 9.585661 1.081598 33 H 3.231160 2.146963 6.147786 12.257598 3.143787 34 H 3.198253 4.959869 1.940039 8.170490 4.321223 35 H 5.080255 6.138090 3.321387 10.944606 6.141168 36 H 6.850758 8.902055 3.348495 7.711343 8.151816 37 H 6.858199 9.078379 4.070709 5.633922 8.056104 38 H 8.050571 10.283047 5.833964 3.487421 9.077115 39 H 6.597354 8.623296 4.888294 3.493156 7.431819 40 H 5.087903 7.157626 2.517932 5.648652 6.159849 41 H 4.208765 4.508569 4.934878 10.726440 4.582079 42 H 7.160692 6.261814 8.283993 14.935706 7.167739 43 H 6.743646 6.137921 7.447229 14.707752 7.019575 44 H 3.253563 3.964673 4.090116 10.980792 4.115315 45 H 2.502581 4.182253 2.757486 9.223706 3.735550 46 H 5.619884 6.927993 2.987934 9.629818 6.637205 47 H 6.623555 7.908477 3.466880 10.530166 7.726163 48 H 6.082401 6.931894 4.177889 11.320032 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200625 4.781515 4.814408 3.912117 4.671196 18 C 6.653074 4.379659 4.269474 3.668592 4.344504 19 C 10.345598 8.967809 8.932334 8.917768 9.256017 20 C 7.362034 5.360785 5.283601 4.931353 5.474614 21 C 8.355186 6.404899 6.529009 6.143685 6.764605 22 C 9.231537 7.485471 7.596209 7.341407 7.878848 23 C 9.227485 7.676948 7.631445 7.540365 7.927107 24 C 8.336191 6.830779 6.599281 6.595195 6.865317 25 C 7.360841 5.630837 5.342900 5.233305 5.556201 26 C 3.298550 2.513518 1.523521 2.534446 2.996442 27 C 3.697024 3.578312 2.531584 3.620625 3.664307 28 C 4.367193 4.718798 3.806458 4.768363 4.659544 29 C 4.692722 5.077796 4.349494 5.121801 5.099161 30 C 4.379333 4.391188 3.847979 4.419979 4.640409 31 C 3.689188 3.108520 2.562030 3.122544 3.617477 32 H 3.127792 4.450581 5.212155 6.616901 7.616001 33 H 1.081251 2.861439 3.567831 4.866348 5.897133 34 H 4.331521 2.644312 1.922165 2.491939 3.088017 35 H 4.919494 2.741597 2.168124 1.093890 2.155003 36 H 8.121468 5.739898 5.873733 4.948483 5.670688 37 H 8.602627 6.557102 6.819660 6.309584 7.042948 38 H 10.072252 8.348253 8.559027 8.273617 8.858618 39 H 8.581195 7.288105 6.941296 7.071722 7.207631 40 H 6.804961 5.139619 4.623214 4.606748 4.782810 41 H 3.967120 3.815767 2.721549 3.861045 3.816140 42 H 5.525353 6.125503 5.433292 6.173159 6.064325 43 H 5.038021 5.072265 4.697019 5.094320 5.353675 44 H 2.734468 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042069 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861906 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501814 3.716849 1.401822 22 C 5.975459 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761261 2.484605 3.718625 1.401161 26 C 3.860882 6.241373 5.755244 10.300167 6.765642 27 C 4.871232 7.236133 6.556593 10.540037 7.376696 28 C 6.125651 8.527965 7.909055 11.876580 8.756630 29 C 6.573433 8.982761 8.551636 12.922257 9.550058 30 C 5.866976 8.208794 7.960306 12.737010 9.094014 31 C 4.524782 6.846638 6.606908 11.493847 7.764301 32 H 6.732516 7.888359 6.999165 8.828285 7.084308 33 H 5.726784 7.628264 7.211459 11.266666 8.067329 34 H 2.451105 4.200379 3.185383 7.108882 3.792866 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826412 2.740237 2.728118 4.582709 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407097 39 H 6.181802 5.880665 4.631872 2.674021 3.406832 40 H 3.774988 4.030336 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778170 6.913799 42 H 7.638219 10.049853 9.628575 13.940964 10.620976 43 H 6.510788 8.766356 8.659654 13.628462 9.868001 44 H 3.388294 5.143688 5.011395 9.887131 6.131573 45 H 2.546024 3.913070 3.528331 8.131803 4.476682 46 H 2.764294 4.797992 4.187316 8.566604 5.081689 47 H 2.690426 4.481709 4.391624 9.421609 5.574943 48 H 3.434131 5.704597 5.400960 10.235579 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037578 9.080586 9.038037 7.930082 6.717743 27 C 8.707711 9.617738 9.376168 8.155225 7.068210 28 C 10.090580 11.001326 10.736290 9.493965 8.430776 29 C 10.847235 11.857683 11.719391 10.532015 9.387537 30 C 10.325607 11.435601 11.459814 10.366948 9.134075 31 C 8.970754 10.104149 10.188848 9.147727 7.883571 32 H 7.856321 8.302371 8.032884 7.270468 6.765316 33 H 9.090374 10.050034 10.099623 9.188443 8.134052 34 H 5.120932 6.012332 5.856930 4.738854 3.549853 35 H 6.800440 8.070154 8.399507 7.541867 6.166788 36 H 2.929417 4.249300 5.271599 5.283631 4.287641 37 H 1.085257 2.133312 3.389057 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262522 9.057891 8.684980 7.412191 6.426475 42 H 11.924935 12.924529 12.757694 11.549928 10.427133 43 H 11.052784 12.215023 12.322644 11.275986 10.010517 44 H 7.097316 8.255489 8.567670 7.788518 6.551817 45 H 5.418657 6.521367 6.821673 6.100890 4.908273 46 H 6.437716 7.422971 7.300826 6.143212 4.914328 47 H 6.771956 7.925530 8.078724 7.113210 5.803287 48 H 7.827888 8.929389 8.929053 7.816102 6.534942 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649022 5.638954 6.474498 7.246076 7.254660 33 H 3.121899 3.604844 4.014663 4.035533 3.598856 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295109 8.312033 9.598531 10.022267 9.203337 37 H 8.338189 9.149143 10.518426 11.160960 10.514993 38 H 10.059355 10.641782 12.027372 12.854175 12.386055 39 H 8.155191 8.195992 9.481337 10.612288 10.588830 40 H 5.897030 6.131520 7.471975 8.478080 8.316547 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320590 3.653298 4.737916 5.443993 5.226289 47 H 4.006246 4.726046 5.640880 5.962964 5.409418 48 H 2.663620 3.188238 3.928232 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506808 0.000000 33 H 3.109045 4.159219 0.000000 34 H 4.433170 4.951921 4.910507 0.000000 35 H 2.824019 7.117040 4.795807 3.492953 0.000000 36 H 7.843563 8.688672 8.556248 5.241773 5.201964 37 H 9.137452 8.315014 9.275360 5.649674 6.813014 38 H 11.038920 9.057711 10.895972 7.036227 8.940045 39 H 9.446178 7.324335 9.455463 5.024279 8.080829 40 H 7.124846 6.403650 7.536408 2.762126 5.623175 41 H 3.368415 5.283103 4.149054 3.165933 4.518271 42 H 3.389596 8.032539 4.802520 6.928985 6.056086 43 H 2.135099 8.047849 4.126000 6.554353 4.566534 44 H 2.794040 5.150831 2.702165 3.633598 2.572182 45 H 4.099030 4.582083 3.798089 2.546473 3.019074 46 H 4.247936 7.379906 6.214298 2.662280 3.061599 47 H 4.429265 8.570764 6.827307 3.900317 2.516912 48 H 3.068390 7.874453 5.718108 3.756724 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309180 0.000000 38 H 4.710881 2.459149 0.000000 39 H 6.298184 4.957105 4.301408 0.000000 40 H 4.758630 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815000 10.103602 7.350940 5.444970 42 H 11.085362 12.244270 13.926207 11.589075 9.497646 43 H 9.711219 11.158539 13.134032 11.550474 9.235070 44 H 6.035318 7.109035 9.065047 8.302793 6.105016 45 H 4.819055 5.519111 7.341670 6.673149 4.592487 46 H 5.809598 6.874471 8.449169 6.369725 4.033436 47 H 5.372406 6.959710 8.856060 7.531660 5.145044 48 H 6.701144 8.108015 9.919669 8.081795 5.695751 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514082 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492374 6.400436 6.061856 4.762900 4.395574 47 H 4.894386 6.878347 5.989843 4.918711 4.817703 48 H 3.550517 5.137172 4.551643 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210459199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000021 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1219 607. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2866 33. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000160 -0.000001063 -0.000000791 2 9 -0.000000048 -0.000000203 -0.000000178 3 9 0.000000932 0.000001385 0.000000574 4 8 0.000000290 0.000000482 0.000000007 5 7 -0.000000850 0.000000491 0.000001011 6 7 -0.000000647 0.000000173 0.000000195 7 7 -0.000000782 0.000000930 0.000001241 8 7 -0.000000029 -0.000000397 -0.000000338 9 7 -0.000000290 -0.000000149 0.000000056 10 6 -0.000000918 0.000000786 0.000001379 11 6 -0.000000714 -0.000000009 0.000000500 12 6 -0.000000361 0.000000105 0.000000249 13 6 0.000000117 0.000000082 0.000000032 14 6 0.000000289 -0.000000316 -0.000000406 15 6 0.000000778 -0.000000150 -0.000000544 16 6 0.000000149 -0.000000544 -0.000000382 17 6 -0.000000168 -0.000001059 -0.000000762 18 6 0.000000031 -0.000000656 -0.000000526 19 6 -0.000000225 -0.000000056 -0.000000047 20 6 -0.000000104 -0.000000554 -0.000000428 21 6 -0.000000378 -0.000000844 -0.000000478 22 6 -0.000000416 -0.000000742 -0.000000340 23 6 -0.000000194 -0.000000370 -0.000000139 24 6 0.000000050 -0.000000025 -0.000000002 25 6 0.000000011 -0.000000089 -0.000000165 26 6 0.000000327 0.000000294 0.000000110 27 6 0.000000485 0.000000765 0.000000382 28 6 0.000000742 0.000000986 0.000000345 29 6 0.000000642 0.000000794 0.000000302 30 6 0.000000332 0.000000418 0.000000178 31 6 0.000000242 0.000000202 0.000000014 32 1 -0.000000982 0.000000880 0.000001294 33 1 -0.000000661 0.000000465 0.000000697 34 1 0.000000117 0.000000144 0.000000104 35 1 0.000000172 -0.000000437 -0.000000475 36 1 -0.000000415 -0.000001333 -0.000000857 37 1 -0.000000629 -0.000001154 -0.000000547 38 1 -0.000000660 -0.000000944 -0.000000376 39 1 0.000000254 0.000000297 0.000000080 40 1 0.000000335 0.000000062 -0.000000083 41 1 0.000000599 0.000000890 0.000000390 42 1 0.000000770 0.000001017 0.000000364 43 1 0.000000307 0.000000272 0.000000030 44 1 -0.000000576 -0.000000251 0.000000153 45 1 -0.000000544 -0.000000273 0.000000056 46 1 0.000000913 0.000000092 -0.000000488 47 1 0.000000930 -0.000000411 -0.000000866 48 1 0.000000938 0.000000018 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000055 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.91D-11 DEPred=-1.58D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-6.69513190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 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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 0.000028 0.000004 NO Predicted change in Energy=-1.909158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972964 6.685676 2 9 0 -2.018490 10.802731 2.800187 3 9 0 2.366574 9.395210 -0.054845 4 8 0 1.083373 8.432579 4.455566 5 7 0 1.115336 11.190447 5.099051 6 7 0 2.097017 10.918149 5.982103 7 7 0 2.730064 12.575630 4.579129 8 7 0 -0.484684 7.382126 6.489049 9 7 0 3.758518 4.215873 11.982157 10 6 0 3.039216 11.773529 5.629296 11 6 0 1.511162 12.175276 4.271194 12 6 0 -0.112704 10.433349 5.106643 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349042 8.335058 4.371640 15 6 0 -1.352183 7.108871 3.451827 16 6 0 -1.469127 7.889814 5.802132 17 6 0 -2.181897 7.279901 8.045555 18 6 0 -0.861542 7.036549 7.767931 19 6 0 2.977806 4.698297 11.269390 20 6 0 0.125555 6.445501 8.681324 21 6 0 -0.111909 6.374162 10.061044 22 6 0 0.817374 5.800558 10.912226 23 6 0 2.015285 5.290119 10.393830 24 6 0 2.267873 5.364746 9.018330 25 6 0 1.329335 5.937667 8.175092 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173928 9.306744 1.963452 28 6 0 1.281480 9.742298 0.651786 29 6 0 0.308410 10.522350 0.047122 30 6 0 -0.810994 10.873871 0.793770 31 6 0 -0.916157 10.437339 2.103753 32 1 0 3.982969 11.823853 6.155273 33 1 0 0.886158 12.564612 3.479429 34 1 0 0.931534 8.013624 5.323169 35 1 0 -2.212462 8.963235 4.133951 36 1 0 -2.731949 7.071855 8.951963 37 1 0 -1.024036 6.787064 10.479755 38 1 0 0.627625 5.751973 11.979090 39 1 0 3.196221 4.971204 8.618314 40 1 0 1.519963 5.990386 7.109044 41 1 0 1.954609 8.701576 2.407153 42 1 0 0.428277 10.844588 -0.981050 43 1 0 -1.604694 11.481728 0.373488 44 1 0 -0.937377 11.088960 4.820664 45 1 0 -0.265811 10.108333 6.137467 46 1 0 -0.463416 6.500624 3.634177 47 1 0 -2.239526 6.496788 3.633183 48 1 0 -1.354694 7.415220 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430692 3.905889 5.599207 2.832125 0.000000 6 N 5.895806 5.203394 6.231913 3.088017 1.348193 7 N 7.617029 5.371832 5.632132 4.460015 2.190068 8 N 2.554162 5.259354 7.416517 2.774402 4.358379 9 N 9.345096 12.691300 13.177726 9.032529 10.149297 10 C 7.181375 5.875943 6.198251 4.045357 2.079053 11 C 6.595174 4.062780 5.212975 3.771575 1.346074 12 C 4.082162 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714193 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320674 9.527833 4.987853 5.903050 18 C 2.541483 6.340437 8.785206 4.086974 5.318443 19 C 8.186118 11.573871 12.274889 7.997621 9.148218 20 C 3.980877 7.626937 9.489131 4.766857 6.027177 21 C 4.697981 8.715924 10.844391 6.089923 7.023112 22 C 6.071661 9.943291 11.644664 6.977589 7.933012 23 C 6.761599 10.213895 11.231651 6.782809 7.978625 24 C 6.292323 9.306444 9.928590 5.624363 7.115327 25 C 4.977393 7.985386 8.986787 4.485528 6.090937 26 C 5.255760 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642536 3.658381 28 C 7.585749 4.077983 1.340607 4.027822 4.680054 29 C 7.827125 3.615584 2.348804 4.939847 5.159406 30 C 6.910548 2.342822 3.606040 4.791376 4.727199 31 C 5.590324 1.354131 4.064713 3.680789 3.696748 32 H 7.958653 6.951029 6.861240 4.774662 3.120918 33 H 6.794840 3.464474 4.972708 4.250345 2.136359 34 H 4.125039 4.779874 5.735081 0.975353 3.190018 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229994 10.607333 6.051929 6.827103 37 H 4.422243 8.722975 11.369981 6.590883 7.274522 38 H 6.770292 10.805756 12.693019 7.999798 8.783496 39 H 7.118047 9.749385 9.771583 5.811515 7.442732 40 H 4.918928 7.365159 7.976897 3.632611 5.589671 41 H 6.558009 4.511634 2.590806 2.242188 3.761007 42 H 8.861003 4.504017 2.591438 5.983622 6.128565 43 H 7.348252 2.553651 4.506439 5.760761 5.460252 44 H 4.157630 2.309342 6.128252 3.357542 2.073989 45 H 3.482609 3.832952 6.766294 2.730795 2.038834 46 H 4.209660 4.649938 5.476893 2.607621 5.160693 47 H 3.466764 4.391342 6.574082 3.932589 5.952672 48 H 4.608268 3.474725 4.879406 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407453 6.399600 0.000000 9 N 9.147773 11.213745 7.629165 0.000000 10 C 1.320563 1.357126 5.695742 9.899212 0.000000 11 C 2.202454 1.319406 5.645934 11.307593 2.083457 12 C 2.425764 3.598468 3.370367 10.045699 3.464658 13 C 3.299297 4.400737 2.971881 10.016484 4.284943 14 C 4.597964 5.887666 2.477622 10.048623 5.715032 15 C 5.727990 6.915273 3.170479 10.356410 6.766446 16 C 4.681943 6.409822 1.303353 8.889253 5.953006 17 C 5.983627 8.011755 2.305145 7.757166 7.300070 18 C 5.197026 7.331406 1.377311 6.860092 6.498358 19 C 8.210832 10.337956 6.484091 1.162016 9.048389 20 C 5.583641 7.822401 2.460840 5.391211 6.796483 21 C 6.493453 8.751366 3.730161 4.830020 7.663103 22 C 7.220342 9.469324 4.874548 3.508034 8.277821 23 C 7.151556 9.348814 5.086616 2.591456 8.110723 24 C 6.331521 8.480388 4.247783 3.510869 7.290612 25 C 5.495793 7.678251 2.867032 4.833140 6.592576 26 C 4.047796 4.375076 4.429343 11.356320 4.673520 27 C 4.426994 4.466424 5.190007 11.531328 4.796118 28 C 5.519058 5.054720 6.539372 12.847350 5.656072 29 C 6.211262 5.533485 7.210300 13.932694 6.339040 30 C 5.947881 5.455641 6.688420 13.798166 6.246264 31 C 4.934774 4.898439 5.362025 12.575456 5.464416 32 H 2.099310 2.149225 6.308746 9.585630 1.081598 33 H 3.231160 2.146964 6.147779 12.257581 3.143788 34 H 3.198251 4.959859 1.940036 8.170488 4.321218 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850764 8.902068 3.348495 7.711347 8.151823 37 H 6.858259 9.078444 4.070717 5.633920 8.056166 38 H 8.050612 10.283091 5.833968 3.487421 9.077158 39 H 6.597273 8.623201 4.888289 3.493157 7.431723 40 H 5.087813 7.157531 2.517925 5.648651 6.159751 41 H 4.208770 4.508559 4.934873 10.726431 4.582082 42 H 7.160699 6.261815 8.283992 14.935699 7.167749 43 H 6.743652 6.137929 7.447230 14.707749 7.019585 44 H 3.253562 3.964676 4.090117 10.980790 4.115315 45 H 2.502578 4.182253 2.757485 9.223703 3.735548 46 H 5.619885 6.927983 2.987941 9.629828 6.637203 47 H 6.623554 7.908474 3.466880 10.530169 7.726162 48 H 6.082406 6.931894 4.177893 11.320041 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965326 2.520032 1.502987 2.479412 17 C 7.200638 4.781526 4.814412 3.912116 4.671190 18 C 6.653075 4.379664 4.269476 3.668593 4.344504 19 C 10.345579 8.967805 8.932332 8.917769 9.256023 20 C 7.362030 5.360788 5.283602 4.931353 5.474615 21 C 8.355217 6.404927 6.529024 6.143690 6.764601 22 C 9.231559 7.485492 7.596221 7.341411 7.878846 23 C 9.227470 7.676946 7.631444 7.540366 7.927112 24 C 8.336141 6.830753 6.599264 6.595192 6.865329 25 C 7.360791 5.630809 5.342882 5.233301 5.556212 26 C 3.298542 2.513518 1.523521 2.534446 2.996441 27 C 3.697009 3.578311 2.531584 3.620625 3.664306 28 C 4.367179 4.718797 3.806458 4.768363 4.659543 29 C 4.692714 5.077796 4.349493 5.121802 5.099159 30 C 4.379330 4.391189 3.847979 4.419980 4.640407 31 C 3.689187 3.108521 2.562031 3.122545 3.617474 32 H 3.127793 4.450581 5.212158 6.616901 7.616004 33 H 1.081251 2.861440 3.567820 4.866342 5.897122 34 H 4.331508 2.644312 1.922164 2.491938 3.088019 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121484 5.739911 5.873738 4.948482 5.670681 37 H 8.602691 6.557153 6.819689 6.309594 7.042940 38 H 10.072295 8.348287 8.559047 8.273623 8.858613 39 H 8.581115 7.288061 6.941268 7.071716 7.207647 40 H 6.804876 5.139565 4.623178 4.606741 4.782830 41 H 3.967100 3.815765 2.721547 3.861044 3.816140 42 H 5.525345 6.125503 5.433292 6.173160 6.064323 43 H 5.038023 5.072266 4.697020 5.094321 5.353672 44 H 2.734473 1.091648 2.187360 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170089 46 H 6.042055 4.213962 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719912 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941109 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300164 6.765641 27 C 4.871232 7.236133 6.556592 10.540030 7.376693 28 C 6.125651 8.527966 7.909054 11.876573 8.756627 29 C 6.573434 8.982763 8.551637 12.922251 9.550057 30 C 5.866978 8.208799 7.960309 12.737006 9.094015 31 C 4.524784 6.846644 6.606911 11.493844 7.764302 32 H 6.732513 7.888361 6.999159 8.828255 7.084295 33 H 5.726785 7.628279 7.211462 11.266650 8.067327 34 H 2.451104 4.200380 3.185382 7.108880 3.792864 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740230 2.728119 4.582708 2.161615 38 H 6.864513 5.069583 4.647754 2.671565 3.407098 39 H 6.181799 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280205 9.778161 6.913794 42 H 7.638220 10.049856 9.628576 13.940957 10.620974 43 H 6.510791 8.766363 8.659658 13.628460 9.868003 44 H 3.388300 5.143703 5.011404 9.887128 6.131577 45 H 2.546026 3.913083 3.528338 8.131800 4.476686 46 H 2.764296 4.797989 4.187319 8.566614 5.081695 47 H 2.690423 4.481697 4.391620 9.421612 5.574941 48 H 3.434131 5.704591 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037592 9.080597 9.038034 7.930065 6.717725 27 C 8.707721 9.617746 9.376163 8.155205 7.068190 28 C 10.090590 11.001334 10.736284 9.493945 8.430756 29 C 10.847247 11.857692 11.719387 10.531997 9.387519 30 C 10.325622 11.435613 11.459812 10.366932 9.134059 31 C 8.970770 10.104161 10.188847 9.147712 7.883555 32 H 7.856348 8.302389 8.032859 7.270400 6.765251 33 H 9.090405 10.050057 10.099610 9.188397 8.134007 34 H 5.120944 6.012342 5.856928 4.738837 3.549833 35 H 6.800445 8.070158 8.399507 7.541862 6.166783 36 H 2.929411 4.249297 5.271603 5.283640 4.287650 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262530 9.057897 8.684972 7.412169 6.426452 42 H 11.924947 12.924537 12.757689 11.549909 10.427115 43 H 11.052799 12.215036 12.322643 11.275972 10.010503 44 H 7.097345 8.255512 8.567669 7.788496 6.551793 45 H 5.418687 6.521391 6.821672 6.100864 4.908244 46 H 6.437715 7.422972 7.300835 6.143229 4.914345 47 H 6.771941 7.925518 8.078726 7.113225 5.803303 48 H 7.827886 8.929390 8.929060 7.816113 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638964 6.474511 7.246089 7.254672 33 H 3.121883 3.604817 4.014636 4.035512 3.598846 34 H 3.194433 3.608131 4.993255 5.875258 5.633194 35 H 2.758629 4.036917 4.994000 5.048545 4.095296 36 H 7.295113 8.312033 9.598532 10.022270 9.203342 37 H 8.338216 9.149166 10.518450 11.160986 10.515021 38 H 10.059374 10.641797 12.027387 12.854193 12.386075 39 H 8.155163 8.195960 9.481305 10.612257 10.588802 40 H 5.896996 6.131483 7.471941 8.478048 8.316518 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459108 4.487516 5.711461 6.131350 5.425714 46 H 3.320583 3.653290 4.737908 5.443984 5.226281 47 H 4.006247 4.726047 5.640882 5.962966 5.409420 48 H 2.663621 3.188242 3.928235 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506817 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433170 4.951918 4.910492 0.000000 35 H 2.824021 7.117039 4.795807 3.492952 0.000000 36 H 7.843569 8.688676 8.556268 5.241774 5.201964 37 H 9.137481 8.315076 9.275423 5.649698 6.813025 38 H 11.038941 9.057754 10.896015 7.036243 8.940051 39 H 9.446152 7.324229 9.455389 5.024252 8.080821 40 H 7.124816 6.403547 7.536330 2.762081 5.623167 41 H 3.368415 5.283111 4.149025 3.165930 4.518271 42 H 3.389596 8.032553 4.802500 6.928983 6.056090 43 H 2.135099 8.047861 4.125997 6.554352 4.566538 44 H 2.794041 5.150831 2.702174 3.633598 2.572182 45 H 4.099030 4.582079 3.798093 2.546473 3.019069 46 H 4.247929 7.379907 6.214278 2.662283 3.061599 47 H 4.429267 8.570764 6.827300 3.900316 2.516915 48 H 3.068387 7.874462 5.718096 3.756730 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309160 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758643 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815021 10.103615 7.350905 5.444929 42 H 11.085364 12.244295 13.926224 11.589044 9.497615 43 H 9.711227 11.158569 13.134053 11.550448 9.235043 44 H 6.035334 7.109088 9.065083 8.302753 6.104970 45 H 4.819069 5.519166 7.341707 6.673107 4.592433 46 H 5.809595 6.874465 8.449167 6.369748 4.033464 47 H 5.372392 6.959685 8.856041 7.531685 5.145076 48 H 6.701137 8.108010 9.919667 8.081811 5.695769 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514083 0.000000 45 H 4.563384 7.190071 6.074725 1.773867 0.000000 46 H 3.492367 6.400427 6.061848 4.762900 4.395575 47 H 4.894386 6.878349 5.989845 4.918713 4.817702 48 H 3.550524 5.137172 4.551639 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213816434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000119 -0.000001025 -0.000000826 2 9 0.000000013 -0.000000230 -0.000000141 3 9 0.000000968 0.000001373 0.000000552 4 8 0.000000174 0.000000218 0.000000311 5 7 -0.000000251 0.000000027 0.000000058 6 7 -0.000000903 0.000000680 0.000001344 7 7 -0.000000988 0.000000607 0.000000833 8 7 0.000000124 -0.000000356 -0.000000262 9 7 -0.000000191 -0.000000058 0.000000109 10 6 -0.000000895 0.000000460 0.000000885 11 6 -0.000000823 0.000001058 0.000001207 12 6 -0.000000484 -0.000000249 0.000000140 13 6 0.000000079 0.000000096 0.000000008 14 6 0.000000268 -0.000000237 -0.000000371 15 6 0.000000833 -0.000000135 -0.000000613 16 6 0.000000071 -0.000000519 -0.000000568 17 6 -0.000000181 -0.000001077 -0.000000687 18 6 -0.000000155 -0.000000696 -0.000000495 19 6 -0.000000290 -0.000000311 -0.000000036 20 6 -0.000000186 -0.000000533 -0.000000341 21 6 -0.000000430 -0.000000809 -0.000000408 22 6 -0.000000477 -0.000000671 -0.000000274 23 6 -0.000000196 -0.000000249 -0.000000167 24 6 0.000000082 -0.000000037 -0.000000158 25 6 0.000000178 -0.000000216 -0.000000157 26 6 0.000000252 0.000000393 0.000000096 27 6 0.000000590 0.000000749 0.000000227 28 6 0.000000681 0.000000968 0.000000454 29 6 0.000000609 0.000000858 0.000000281 30 6 0.000000398 0.000000416 0.000000068 31 6 0.000000149 0.000000168 0.000000067 32 1 -0.000001016 0.000000841 0.000001280 33 1 -0.000000591 0.000000428 0.000000808 34 1 0.000000207 0.000000223 -0.000000025 35 1 0.000000164 -0.000000500 -0.000000477 36 1 -0.000000335 -0.000001353 -0.000000875 37 1 -0.000000606 -0.000001109 -0.000000554 38 1 -0.000000661 -0.000000910 -0.000000352 39 1 0.000000260 0.000000260 0.000000066 40 1 0.000000303 0.000000060 -0.000000159 41 1 0.000000599 0.000000906 0.000000347 42 1 0.000000755 0.000001009 0.000000378 43 1 0.000000306 0.000000264 0.000000045 44 1 -0.000000493 -0.000000229 0.000000098 45 1 -0.000000573 -0.000000248 0.000000145 46 1 0.000000921 0.000000052 -0.000000475 47 1 0.000000913 -0.000000388 -0.000000853 48 1 0.000000949 0.000000027 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001373 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000057 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= -2.59D-11 DEPred=-1.91D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-7.23152994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-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 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 -0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 -0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 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 0.000019 0.000004 NO Predicted change in Energy=-1.400681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972968 6.685674 2 9 0 -2.018491 10.802725 2.800187 3 9 0 2.366577 9.395220 -0.054845 4 8 0 1.083377 8.432580 4.455567 5 7 0 1.115330 11.190451 5.099053 6 7 0 2.097014 10.918156 5.982102 7 7 0 2.730049 12.575645 4.579132 8 7 0 -0.484681 7.382121 6.489046 9 7 0 3.758510 4.215862 11.982159 10 6 0 3.039209 11.773540 5.629293 11 6 0 1.511145 12.175291 4.271203 12 6 0 -0.112707 10.433346 5.106643 13 6 0 -0.057032 9.194295 4.172751 14 6 0 -1.349037 8.335053 4.371637 15 6 0 -1.352171 7.108865 3.451825 16 6 0 -1.469124 7.889810 5.802129 17 6 0 -2.181893 7.279906 8.045555 18 6 0 -0.861539 7.036549 7.767930 19 6 0 2.977799 4.698286 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111895 6.374191 10.061048 22 6 0 0.817386 5.800584 10.912231 23 6 0 2.015281 5.290111 10.393830 24 6 0 2.267856 5.364708 9.018327 25 6 0 1.329321 5.937633 8.175088 26 6 0 0.056487 9.651384 2.723854 27 6 0 1.173932 9.306748 1.963452 28 6 0 1.281482 9.742304 0.651786 29 6 0 0.308410 10.522353 0.047122 30 6 0 -0.810995 10.873871 0.793771 31 6 0 -0.916156 10.437337 2.103753 32 1 0 3.982964 11.823864 6.155266 33 1 0 0.886136 12.564630 3.479444 34 1 0 0.931539 8.013624 5.323169 35 1 0 -2.212458 8.963226 4.133945 36 1 0 -2.731945 7.071863 8.951964 37 1 0 -1.024010 6.787120 10.479760 38 1 0 0.627647 5.752023 11.979097 39 1 0 3.196192 4.971141 8.618308 40 1 0 1.519938 5.990329 7.109037 41 1 0 1.954615 8.701583 2.407151 42 1 0 0.428276 10.844593 -0.981050 43 1 0 -1.604696 11.481725 0.373489 44 1 0 -0.937382 11.088954 4.820664 45 1 0 -0.265812 10.108330 6.137468 46 1 0 -0.463405 6.500618 3.634180 47 1 0 -2.239515 6.496782 3.633177 48 1 0 -1.354677 7.415213 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240219 4.787180 0.000000 5 N 5.430684 3.905886 5.599209 2.832128 0.000000 6 N 5.895800 5.203391 6.231913 3.088019 1.348193 7 N 7.617019 5.371826 5.632137 4.460021 2.190068 8 N 2.554162 5.259353 7.416520 2.774403 4.358383 9 N 9.345095 12.691300 13.177735 9.032532 10.149308 10 C 7.181369 5.875938 6.198248 4.045359 2.079052 11 C 6.595163 4.062776 5.212990 3.771586 1.346074 12 C 4.082153 3.014663 5.819409 2.420244 1.442685 13 C 4.030377 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714199 3.809622 5.599397 2.948154 5.045916 16 C 1.736538 4.218831 7.161216 2.936510 4.250641 17 C 1.714008 6.320667 9.527834 4.987852 5.903043 18 C 2.541483 6.340433 8.785208 4.086974 5.318442 19 C 8.186117 11.573872 12.274897 7.997624 9.148228 20 C 3.980877 7.626934 9.489135 4.766858 6.027179 21 C 4.697982 8.715911 10.844387 6.089915 7.023093 22 C 6.071661 9.943282 11.644662 6.977583 7.932999 23 C 6.761598 10.213895 11.231658 6.782811 7.978634 24 C 6.292321 9.306452 9.928606 5.624376 7.115357 25 C 4.977391 7.985395 8.986802 4.485542 6.090968 26 C 5.255757 2.374225 3.622611 2.353469 3.021828 27 C 6.417352 3.623484 2.346008 2.642538 3.658383 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939849 5.159406 30 C 6.910543 2.342822 3.606040 4.791377 4.727198 31 C 5.590318 1.354131 4.064713 3.680789 3.696747 32 H 7.958649 6.951024 6.861232 4.774661 3.120917 33 H 6.794827 3.464470 4.972732 4.250359 2.136359 34 H 4.125039 4.779874 5.735083 0.975353 3.190021 35 H 2.837852 2.280415 6.220945 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051927 6.827095 37 H 4.422244 8.722953 11.369968 6.590866 7.274483 38 H 6.770292 10.805741 12.693012 7.999787 8.783471 39 H 7.118045 9.749401 9.771608 5.811537 7.442779 40 H 4.918925 7.365176 7.976922 3.632640 5.589724 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860999 4.504017 2.591438 5.983624 6.128565 43 H 7.348245 2.553650 4.506439 5.760762 5.460250 44 H 4.157617 2.309339 6.128252 3.357542 2.073989 45 H 3.482600 3.832950 6.766295 2.730795 2.038835 46 H 4.209663 4.649942 5.476900 2.607621 5.160696 47 H 3.466774 4.391341 6.574081 3.932589 5.952672 48 H 4.608275 3.474730 4.879401 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407459 6.399606 0.000000 9 N 9.147787 11.213764 7.629165 0.000000 10 C 1.320563 1.357126 5.695748 9.899231 0.000000 11 C 2.202454 1.319406 5.645940 11.307608 2.083457 12 C 2.425765 3.598468 3.370368 10.045703 3.464658 13 C 3.299298 4.400738 2.971882 10.016487 4.284942 14 C 4.597966 5.887667 2.477622 10.048622 5.715032 15 C 5.727991 6.915275 3.170477 10.356405 6.766445 16 C 4.681945 6.409822 1.303353 8.889253 5.953007 17 C 5.983623 8.011748 2.305145 7.757165 7.300067 18 C 5.197027 7.331407 1.377311 6.860092 6.498360 19 C 8.210846 10.337975 6.484091 1.162016 9.048408 20 C 5.583646 7.822407 2.460840 5.391210 6.796490 21 C 6.493435 8.751347 3.730159 4.830020 7.663085 22 C 7.220330 9.469312 4.874545 3.508034 8.277809 23 C 7.151568 9.348829 5.086615 2.591456 8.110739 24 C 6.331559 8.480429 4.247785 3.510869 7.290655 25 C 5.495831 7.678290 2.867034 4.833140 6.592617 26 C 4.047794 4.375076 4.429344 11.356323 4.673516 27 C 4.426993 4.466427 5.190009 11.531334 4.796115 28 C 5.519057 5.054722 6.539374 12.847357 5.656068 29 C 6.211260 5.533485 7.210301 13.932700 6.339035 30 C 5.947878 5.455638 6.688420 13.798169 6.246259 31 C 4.934771 4.898436 5.362025 12.575458 5.464411 32 H 2.099310 2.149225 6.308752 9.585653 1.081598 33 H 3.231160 2.146963 6.147784 12.257594 3.143788 34 H 3.198254 4.959865 1.940038 8.170490 4.321221 35 H 5.080255 6.138089 3.321387 10.944606 6.141168 36 H 6.850759 8.902059 3.348495 7.711344 8.151817 37 H 6.858219 9.078402 4.070712 5.633921 8.056125 38 H 8.050586 10.283064 5.833966 3.487421 9.077131 39 H 6.597330 8.623266 4.888293 3.493156 7.431789 40 H 5.087875 7.157595 2.517930 5.648651 6.159817 41 H 4.208770 4.508565 4.934877 10.726439 4.582081 42 H 7.160697 6.261814 8.283993 14.935706 7.167743 43 H 6.743649 6.137924 7.447230 14.707752 7.019579 44 H 3.253563 3.964674 4.090116 10.980793 4.115315 45 H 2.502579 4.182253 2.757486 9.223706 3.735550 46 H 5.619886 6.927989 2.987935 9.629820 6.637204 47 H 6.623555 7.908475 3.466880 10.530167 7.726162 48 H 6.082404 6.931892 4.177890 11.320034 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200629 4.781518 4.814409 3.912116 4.671194 18 C 6.653075 4.379661 4.269475 3.668593 4.344504 19 C 10.345594 8.967809 8.932334 8.917768 9.256018 20 C 7.362034 5.360787 5.283602 4.931353 5.474614 21 C 8.355197 6.404909 6.529015 6.143687 6.764603 22 C 9.231546 7.485479 7.596214 7.341409 7.878847 23 C 9.227482 7.676949 7.631446 7.540366 7.927108 24 C 8.336176 6.830771 6.599276 6.595194 6.865320 25 C 7.360826 5.630829 5.342895 5.233303 5.556204 26 C 3.298549 2.513518 1.523521 2.534446 2.996442 27 C 3.697022 3.578312 2.531584 3.620625 3.664306 28 C 4.367191 4.718798 3.806458 4.768363 4.659543 29 C 4.692721 5.077796 4.349494 5.121801 5.099160 30 C 4.379334 4.391188 3.847979 4.419979 4.640408 31 C 3.689189 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212156 6.616900 7.616001 33 H 1.081251 2.861440 3.567828 4.866347 5.897131 34 H 4.331518 2.644312 1.922165 2.491938 3.088017 35 H 4.919494 2.741597 2.168124 1.093890 2.155003 36 H 8.121473 5.739902 5.873735 4.948482 5.670686 37 H 8.602649 6.557120 6.819670 6.309588 7.042945 38 H 10.072268 8.348266 8.559035 8.273619 8.858616 39 H 8.581171 7.288092 6.941287 7.071720 7.207636 40 H 6.804934 5.139602 4.623203 4.606745 4.782816 41 H 3.967116 3.815767 2.721549 3.861045 3.816140 42 H 5.525353 6.125503 5.433292 6.173159 6.064324 43 H 5.038023 5.072266 4.697019 5.094320 5.353674 44 H 2.734469 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042066 4.213963 2.776885 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556594 10.540036 7.376696 28 C 6.125651 8.527965 7.909056 11.876580 8.756630 29 C 6.573433 8.982761 8.551637 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737010 9.094014 31 C 4.524782 6.846639 6.606909 11.493847 7.764301 32 H 6.732514 7.888359 6.999163 8.828278 7.084305 33 H 5.726784 7.628269 7.211461 11.266663 8.067329 34 H 2.451105 4.200379 3.185383 7.108882 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826414 2.740234 2.728118 4.582709 2.161615 38 H 6.864511 5.069586 4.647754 2.671565 3.407098 39 H 6.181801 5.880666 4.631872 2.674021 3.406832 40 H 3.774987 4.030339 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778169 6.913799 42 H 7.638219 10.049854 9.628576 13.940963 10.620976 43 H 6.510789 8.766358 8.659655 13.628462 9.868002 44 H 3.388295 5.143693 5.011398 9.887131 6.131575 45 H 2.546025 3.913073 3.528333 8.131803 4.476684 46 H 2.764295 4.797991 4.187317 8.566606 5.081690 47 H 2.690425 4.481706 4.391623 9.421610 5.574943 48 H 3.434131 5.704595 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037584 9.080591 9.038037 7.930077 6.717738 27 C 8.707715 9.617742 9.376168 8.155220 7.068204 28 C 10.090584 11.001330 10.736289 9.493960 8.430770 29 C 10.847240 11.857687 11.719391 10.532010 9.387532 30 C 10.325613 11.435606 11.459814 10.366943 9.134070 31 C 8.970760 10.104154 10.188849 9.147722 7.883566 32 H 7.856331 8.302379 8.032878 7.270447 6.765295 33 H 9.090386 10.050043 10.099620 9.188430 8.134038 34 H 5.120936 6.012336 5.856930 4.738849 3.549847 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929415 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143868 1.084241 41 H 8.262526 9.057895 8.684979 7.412185 6.426469 42 H 11.924940 12.924533 12.757694 11.549923 10.427128 43 H 11.052789 12.215028 12.322644 11.275982 10.010513 44 H 7.097326 8.255498 8.567671 7.788512 6.551810 45 H 5.418668 6.521376 6.821674 6.100883 4.908264 46 H 6.437714 7.422970 7.300827 6.143217 4.914333 47 H 6.771951 7.925526 8.078724 7.113215 5.803292 48 H 7.827887 8.929389 8.929054 7.816105 6.534945 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649024 5.638957 6.474503 7.246081 7.254665 33 H 3.121896 3.604837 4.014657 4.035528 3.598855 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758629 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338198 9.149152 10.518435 11.160969 10.515003 38 H 10.059362 10.641788 12.027378 12.854182 12.386063 39 H 8.155183 8.195983 9.481328 10.612279 10.588822 40 H 5.897019 6.131509 7.471965 8.478070 8.316538 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320588 3.653296 4.737914 5.443991 5.226287 47 H 4.006246 4.726046 5.640880 5.962964 5.409418 48 H 2.663620 3.188238 3.928232 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951919 4.910502 0.000000 35 H 2.824019 7.117039 4.795807 3.492952 0.000000 36 H 7.843565 8.688673 8.556254 5.241773 5.201964 37 H 9.137462 8.315036 9.275381 5.649682 6.813018 38 H 11.038928 9.057727 10.895988 7.036233 8.940047 39 H 9.446170 7.324302 9.455441 5.024271 8.080826 40 H 7.124837 6.403616 7.536383 2.762111 5.623173 41 H 3.368415 5.283106 4.149047 3.165933 4.518271 42 H 3.389596 8.032545 4.802516 6.928985 6.056087 43 H 2.135099 8.047854 4.126000 6.554353 4.566535 44 H 2.794040 5.150831 2.702168 3.633597 2.572182 45 H 4.099030 4.582082 3.798090 2.546473 3.019072 46 H 4.247934 7.379906 6.214293 2.662281 3.061599 47 H 4.429265 8.570763 6.827306 3.900317 2.516913 48 H 3.068389 7.874455 5.718106 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309173 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815008 10.103608 7.350930 5.444958 42 H 11.085362 12.244279 13.926214 11.589066 9.497636 43 H 9.711221 11.158549 13.134039 11.550466 9.235062 44 H 6.035323 7.109054 9.065061 8.302781 6.105002 45 H 4.819059 5.519130 7.341684 6.673136 4.592470 46 H 5.809597 6.874468 8.449167 6.369732 4.033444 47 H 5.372402 6.959702 8.856053 7.531668 5.145055 48 H 6.701142 8.108013 9.919668 8.081799 5.695757 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514082 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492372 6.400434 6.061854 4.762900 4.395574 47 H 4.894386 6.878347 5.989843 4.918711 4.817703 48 H 3.550518 5.137171 4.551642 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210578694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2392 2213. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000101 -0.000001073 -0.000000766 2 9 -0.000000044 -0.000000213 -0.000000166 3 9 0.000000940 0.000001381 0.000000570 4 8 0.000000297 0.000000440 0.000000024 5 7 -0.000001054 0.000000652 0.000001074 6 7 -0.000000516 0.000000047 0.000000177 7 7 -0.000000964 0.000001102 0.000001477 8 7 0.000000051 -0.000000393 -0.000000417 9 7 -0.000000284 -0.000000145 0.000000061 10 6 -0.000000848 0.000000776 0.000001243 11 6 -0.000000440 -0.000000214 0.000000296 12 6 -0.000000444 0.000000086 0.000000279 13 6 0.000000128 0.000000137 0.000000037 14 6 0.000000292 -0.000000292 -0.000000390 15 6 0.000000794 -0.000000136 -0.000000545 16 6 0.000000088 -0.000000538 -0.000000436 17 6 -0.000000265 -0.000001067 -0.000000757 18 6 -0.000000061 -0.000000622 -0.000000475 19 6 -0.000000361 0.000000019 -0.000000175 20 6 -0.000000113 -0.000000554 -0.000000394 21 6 -0.000000381 -0.000000857 -0.000000375 22 6 -0.000000293 -0.000000807 -0.000000383 23 6 -0.000000157 -0.000000391 -0.000000072 24 6 0.000000055 -0.000000038 0.000000132 25 6 0.000000113 -0.000000143 -0.000000180 26 6 0.000000315 0.000000311 0.000000120 27 6 0.000000501 0.000000758 0.000000357 28 6 0.000000716 0.000000995 0.000000357 29 6 0.000000641 0.000000798 0.000000302 30 6 0.000000359 0.000000407 0.000000160 31 6 0.000000230 0.000000213 0.000000025 32 1 -0.000001016 0.000000882 0.000001291 33 1 -0.000000667 0.000000445 0.000000686 34 1 0.000000149 0.000000140 0.000000097 35 1 0.000000164 -0.000000440 -0.000000481 36 1 -0.000000388 -0.000001342 -0.000000871 37 1 -0.000000640 -0.000001145 -0.000000564 38 1 -0.000000676 -0.000000937 -0.000000413 39 1 0.000000234 0.000000317 0.000000071 40 1 0.000000324 0.000000088 -0.000000133 41 1 0.000000608 0.000000886 0.000000389 42 1 0.000000769 0.000001012 0.000000373 43 1 0.000000308 0.000000270 0.000000038 44 1 -0.000000582 -0.000000241 0.000000132 45 1 -0.000000564 -0.000000275 0.000000094 46 1 0.000000919 0.000000085 -0.000000485 47 1 0.000000927 -0.000000405 -0.000000859 48 1 0.000000940 0.000000023 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001477 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000072 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= 7.41D-11 DEPred=-1.40D-11 R=-5.29D+00 Trust test=-5.29D+00 RLast= 6.32D-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 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.29556722D-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= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00001 -0.00001 3.11787 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00363 0.00000 0.00000 0.00001 0.00001 0.00365 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00517 -0.00000 0.00000 -0.00002 -0.00002 -0.00519 D11 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10432 -0.00000 0.00000 -0.00001 -0.00001 -3.10432 D13 0.04525 0.00000 0.00000 0.00001 0.00001 0.04525 D14 -1.58356 0.00000 0.00000 -0.00000 -0.00000 -1.58356 D15 2.55361 0.00000 0.00000 -0.00001 -0.00001 2.55361 D16 0.51161 0.00000 0.00000 -0.00001 -0.00001 0.51160 D17 1.51155 -0.00000 0.00000 -0.00002 -0.00002 1.51153 D18 -0.63446 -0.00000 0.00000 -0.00002 -0.00002 -0.63448 D19 -2.67647 -0.00000 0.00000 -0.00002 -0.00002 -2.67649 D20 -0.00107 -0.00000 0.00000 -0.00001 -0.00001 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00001 -0.00001 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D24 0.00414 0.00000 0.00000 0.00001 0.00001 0.00415 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 0.00001 0.00001 -3.12467 D28 0.01294 0.00000 0.00000 0.00000 0.00000 0.01294 D29 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0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.044875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961780 7.972962 6.685676 2 9 0 -2.018488 10.802736 2.800189 3 9 0 2.366569 9.395202 -0.054848 4 8 0 1.083372 8.432578 4.455566 5 7 0 1.115341 11.190445 5.099049 6 7 0 2.097022 10.918147 5.982102 7 7 0 2.730074 12.575622 4.579124 8 7 0 -0.484686 7.382130 6.489051 9 7 0 3.758521 4.215880 11.982157 10 6 0 3.039223 11.773524 5.629294 11 6 0 1.511171 12.175269 4.271187 12 6 0 -0.112701 10.433350 5.106643 13 6 0 -0.057035 9.194297 4.172752 14 6 0 -1.349044 8.335062 4.371643 15 6 0 -1.352189 7.108875 3.451829 16 6 0 -1.469129 7.889817 5.802134 17 6 0 -2.181900 7.279897 8.045555 18 6 0 -0.861544 7.036549 7.767933 19 6 0 2.977808 4.698302 11.269390 20 6 0 0.125554 6.445502 8.681325 21 6 0 -0.111920 6.374141 10.061042 22 6 0 0.817364 5.800538 10.912224 23 6 0 2.015287 5.290122 10.393830 24 6 0 2.267884 5.364772 9.018334 25 6 0 1.329345 5.937691 8.175097 26 6 0 0.056483 9.651383 2.723855 27 6 0 1.173925 9.306740 1.963451 28 6 0 1.281476 9.742293 0.651785 29 6 0 0.308408 10.522347 0.047121 30 6 0 -0.810994 10.873872 0.793771 31 6 0 -0.916156 10.437341 2.103753 32 1 0 3.982975 11.823847 6.155272 33 1 0 0.886169 12.564603 3.479420 34 1 0 0.931532 8.013624 5.323169 35 1 0 -2.212463 8.963241 4.133954 36 1 0 -2.731953 7.071849 8.951962 37 1 0 -1.024057 6.787023 10.479752 38 1 0 0.627606 5.751935 11.979086 39 1 0 3.196240 4.971249 8.618320 40 1 0 1.519981 5.990427 7.109050 41 1 0 1.954605 8.701571 2.407151 42 1 0 0.428274 10.844585 -0.981051 43 1 0 -1.604693 11.481730 0.373489 44 1 0 -0.937373 11.088963 4.820665 45 1 0 -0.265806 10.108335 6.137468 46 1 0 -0.463423 6.500626 3.634177 47 1 0 -2.239533 6.496793 3.633187 48 1 0 -1.354702 7.415224 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898411 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641970 4.240219 4.787177 0.000000 5 N 5.430700 3.905889 5.599207 2.832124 0.000000 6 N 5.895812 5.203394 6.231916 3.088018 1.348193 7 N 7.617036 5.371832 5.632131 4.460012 2.190068 8 N 2.554161 5.259354 7.416516 2.774402 4.358378 9 N 9.345096 12.691299 13.177724 9.032527 10.149292 10 C 7.181382 5.875943 6.198253 4.045357 2.079053 11 C 6.595182 4.062780 5.212970 3.771570 1.346074 12 C 4.082169 3.014665 5.819408 2.420244 1.442685 13 C 4.030383 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001173 5.875669 2.435816 3.841293 15 C 3.714189 3.809619 5.599395 2.948157 5.045915 16 C 1.736538 4.218835 7.161215 2.936511 4.250642 17 C 1.714008 6.320677 9.527833 4.987854 5.903057 18 C 2.541483 6.340438 8.785206 4.086975 5.318445 19 C 8.186119 11.573870 12.274887 7.997619 9.148213 20 C 3.980877 7.626938 9.489130 4.766858 6.027177 21 C 4.697981 8.715931 10.844397 6.089931 7.023128 22 C 6.071661 9.943297 11.644669 6.977595 7.933025 23 C 6.761600 10.213895 11.231649 6.782808 7.978622 24 C 6.292324 9.306438 9.928582 5.624354 7.115309 25 C 4.977394 7.985379 8.986779 4.485518 6.090918 26 C 5.255762 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642535 3.658381 28 C 7.585750 4.077983 1.340607 4.027822 4.680054 29 C 7.827126 3.615584 2.348804 4.939847 5.159406 30 C 6.910550 2.342822 3.606040 4.791376 4.727199 31 C 5.590327 1.354131 4.064713 3.680789 3.696748 32 H 7.958660 6.951030 6.861244 4.774663 3.120918 33 H 6.794848 3.464473 4.972699 4.250339 2.136359 34 H 4.125040 4.779874 5.735081 0.975353 3.190017 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229997 10.607333 6.051931 6.827111 37 H 4.422243 8.722989 11.369992 6.590897 7.274552 38 H 6.770291 10.805765 12.693027 7.999808 8.783517 39 H 7.118048 9.749374 9.771568 5.811500 7.442702 40 H 4.918930 7.365146 7.976881 3.632590 5.589636 41 H 6.558009 4.511634 2.590806 2.242188 3.761007 42 H 8.861004 4.504017 2.591438 5.983622 6.128565 43 H 7.348255 2.553651 4.506439 5.760761 5.460252 44 H 4.157638 2.309342 6.128253 3.357542 2.073990 45 H 3.482617 3.832952 6.766294 2.730795 2.038834 46 H 4.209656 4.649936 5.476889 2.607621 5.160692 47 H 3.466757 4.391342 6.574081 3.932589 5.952671 48 H 4.608264 3.474723 4.879406 3.345553 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407452 6.399598 0.000000 9 N 9.147767 11.213737 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899205 0.000000 11 C 2.202454 1.319406 5.645932 11.307587 2.083457 12 C 2.425764 3.598468 3.370366 10.045695 3.464658 13 C 3.299298 4.400736 2.971881 10.016482 4.284944 14 C 4.597964 5.887665 2.477623 10.048623 5.715033 15 C 5.727992 6.915272 3.170481 10.356412 6.766447 16 C 4.681944 6.409823 1.303353 8.889253 5.953007 17 C 5.983634 8.011762 2.305145 7.757167 7.300077 18 C 5.197028 7.331408 1.377311 6.860092 6.498361 19 C 8.210827 10.337950 6.484091 1.162016 9.048382 20 C 5.583641 7.822401 2.460840 5.391211 6.796483 21 C 6.493472 8.751384 3.730163 4.830019 7.663122 22 C 7.220357 9.469339 4.874549 3.508034 8.277836 23 C 7.151552 9.348809 5.086616 2.591456 8.110719 24 C 6.331499 8.480364 4.247782 3.510868 7.290588 25 C 5.495771 7.678228 2.867030 4.833140 6.592552 26 C 4.047797 4.375075 4.429343 11.356318 4.673521 27 C 4.426996 4.466423 5.190006 11.531325 4.796119 28 C 5.519060 5.054719 6.539371 12.847348 5.656074 29 C 6.211263 5.533484 7.210300 13.932692 6.339041 30 C 5.947881 5.455640 6.688420 13.798164 6.246265 31 C 4.934775 4.898438 5.362025 12.575454 5.464416 32 H 2.099310 2.149225 6.308745 9.585622 1.081598 33 H 3.231160 2.146963 6.147777 12.257574 3.143788 34 H 3.198252 4.959857 1.940036 8.170486 4.321218 35 H 5.080252 6.138089 3.321386 10.944605 6.141167 36 H 6.850772 8.902076 3.348495 7.711349 8.151831 37 H 6.858292 9.078479 4.070721 5.633919 8.056201 38 H 8.050637 10.283118 5.833970 3.487420 9.077185 39 H 6.597236 8.623161 4.888287 3.493157 7.431681 40 H 5.087771 7.157489 2.517921 5.648650 6.159707 41 H 4.208772 4.508557 4.934873 10.726429 4.582084 42 H 7.160700 6.261814 8.283992 14.935697 7.167750 43 H 6.743653 6.137928 7.447230 14.707747 7.019585 44 H 3.253562 3.964677 4.090116 10.980786 4.115315 45 H 2.502577 4.182253 2.757484 9.223700 3.735547 46 H 5.619886 6.927981 2.987943 9.629832 6.637204 47 H 6.623554 7.908472 3.466881 10.530172 7.726163 48 H 6.082408 6.931892 4.177895 11.320044 6.979334 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369741 1.552580 0.000000 14 C 4.789375 2.543930 1.564330 0.000000 15 C 5.876948 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520033 1.502987 2.479412 17 C 7.200645 4.781532 4.814414 3.912116 4.671187 18 C 6.653077 4.379667 4.269477 3.668593 4.344504 19 C 10.345574 8.967802 8.932330 8.917769 9.256025 20 C 7.362030 5.360789 5.283602 4.931353 5.474616 21 C 8.355234 6.404940 6.529032 6.143693 6.764600 22 C 9.231573 7.485502 7.596227 7.341413 7.878846 23 C 9.227466 7.676944 7.631443 7.540367 7.927114 24 C 8.336120 6.830739 6.599256 6.595191 6.865334 25 C 7.360770 5.630795 5.342873 5.233299 5.556218 26 C 3.298538 2.513518 1.523521 2.534446 2.996440 27 C 3.697004 3.578311 2.531583 3.620624 3.664305 28 C 4.367174 4.718798 3.806458 4.768362 4.659542 29 C 4.692710 5.077796 4.349493 5.121801 5.099157 30 C 4.379328 4.391189 3.847979 4.419980 4.640406 31 C 3.689184 3.108521 2.562031 3.122545 3.617474 32 H 3.127793 4.450581 5.212159 6.616902 7.616006 33 H 1.081251 2.861440 3.567816 4.866340 5.897116 34 H 4.331505 2.644311 1.922164 2.491938 3.088020 35 H 4.919492 2.741595 2.168123 1.093890 2.155004 36 H 8.121493 5.739917 5.873740 4.948481 5.670678 37 H 8.602723 6.557177 6.819703 6.309599 7.042937 38 H 10.072319 8.348304 8.559056 8.273626 8.858611 39 H 8.581079 7.288039 6.941254 7.071713 7.207655 40 H 6.804838 5.139538 4.623161 4.606737 4.782840 41 H 3.967095 3.815766 2.721547 3.861043 3.816139 42 H 5.525341 6.125503 5.433292 6.173159 6.064322 43 H 5.038021 5.072266 4.697020 5.094321 5.353671 44 H 2.734475 1.091648 2.187361 2.820472 4.229289 45 H 3.303463 1.091639 2.176962 2.726911 4.170090 46 H 6.042050 4.213962 2.776882 2.166411 1.092301 47 H 6.835196 4.710728 3.511545 2.171985 1.093121 48 H 5.861896 4.238157 2.825152 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027772 2.501814 3.716848 1.401822 22 C 5.975463 4.404757 3.772668 2.451532 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423041 25 C 4.156104 3.761268 2.484606 3.718625 1.401161 26 C 3.860883 6.241378 5.755246 10.300162 6.765642 27 C 4.871231 7.236134 6.556592 10.540028 7.376693 28 C 6.125651 8.527966 7.909055 11.876571 8.756627 29 C 6.573434 8.982764 8.551637 12.922249 9.550057 30 C 5.866978 8.208801 7.960310 12.737005 9.094015 31 C 4.524785 6.846646 6.606912 11.493843 7.764303 32 H 6.732514 7.888367 6.999162 8.828248 7.084296 33 H 5.726785 7.628287 7.211465 11.266645 8.067327 34 H 2.451104 4.200381 3.185383 7.108878 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603452 2.937840 37 H 4.826422 2.740226 2.728120 4.582708 2.161615 38 H 6.864515 5.069582 4.647754 2.671565 3.407098 39 H 6.181797 5.880672 4.631872 2.674021 3.406832 40 H 3.774982 4.030347 2.683312 4.593830 2.150249 41 H 4.889459 7.136065 6.280204 9.778159 6.913793 42 H 7.638220 10.049857 9.628576 13.940955 10.620974 43 H 6.510792 8.766365 8.659659 13.628458 9.868004 44 H 3.388301 5.143709 5.011406 9.887125 6.131578 45 H 2.546028 3.913090 3.528341 8.131797 4.476687 46 H 2.764296 4.797987 4.187320 8.566617 5.081697 47 H 2.690421 4.481692 4.391618 9.421614 5.574941 48 H 3.434131 5.704589 5.400961 10.235590 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787388 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037599 9.080603 9.038033 7.930057 6.717717 27 C 8.707728 9.617751 9.376161 8.155197 7.068181 28 C 10.090596 11.001339 10.736282 9.493938 8.430748 29 C 10.847254 11.857697 11.719386 10.531989 9.387511 30 C 10.325629 11.435618 11.459811 10.366925 9.134052 31 C 8.970777 10.104167 10.188847 9.147705 7.883548 32 H 7.856368 8.302406 8.032854 7.270373 6.765226 33 H 9.090422 10.050069 10.099607 9.188378 8.133987 34 H 5.120951 6.012347 5.856927 4.738829 3.549823 35 H 6.800448 8.070160 8.399507 7.541860 6.166781 36 H 2.929408 4.249296 5.271605 5.283644 4.287654 37 H 1.085257 2.133311 3.389056 3.872391 3.401661 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262536 9.057901 8.684970 7.412160 6.426443 42 H 11.924953 12.924543 12.757688 11.549902 10.427108 43 H 11.052807 12.215042 12.322642 11.275965 10.010496 44 H 7.097357 8.255521 8.567668 7.788483 6.551780 45 H 5.418702 6.521401 6.821670 6.100850 4.908229 46 H 6.437714 7.422972 7.300838 6.143237 4.914353 47 H 6.771935 7.925514 8.078728 7.113234 5.803312 48 H 7.827886 8.929390 8.929062 7.816118 6.534959 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826118 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649032 5.638967 6.474514 7.246092 7.254673 33 H 3.121876 3.604808 4.014627 4.035504 3.598840 34 H 3.194433 3.608131 4.993255 5.875258 5.633193 35 H 2.758629 4.036917 4.994000 5.048545 4.095296 36 H 7.295114 8.312034 9.598533 10.022271 9.203344 37 H 8.338229 9.149179 10.518462 11.160999 10.515035 38 H 10.059383 10.641806 12.027396 12.854202 12.386084 39 H 8.155149 8.195945 9.481291 10.612244 10.588789 40 H 5.896980 6.131466 7.471925 8.478034 8.316504 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320581 3.653287 4.737904 5.443981 5.226279 47 H 4.006247 4.726046 5.640880 5.962965 5.409420 48 H 2.663621 3.188242 3.928235 4.239075 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506819 0.000000 33 H 3.109033 4.159219 0.000000 34 H 4.433170 4.951919 4.910487 0.000000 35 H 2.824021 7.117039 4.795805 3.492951 0.000000 36 H 7.843571 8.688684 8.556277 5.241775 5.201964 37 H 9.137495 8.315113 9.275454 5.649710 6.813030 38 H 11.038950 9.057783 10.896037 7.036252 8.940054 39 H 9.446139 7.324184 9.455356 5.024238 8.080817 40 H 7.124802 6.403501 7.536294 2.762059 5.623163 41 H 3.368415 5.283115 4.149016 3.165929 4.518271 42 H 3.389596 8.032556 4.802493 6.928983 6.056090 43 H 2.135099 8.047862 4.125993 6.554352 4.566538 44 H 2.794042 5.150831 2.702177 3.633597 2.572182 45 H 4.099031 4.582078 3.798094 2.546472 3.019069 46 H 4.247927 7.379909 6.214271 2.662284 3.061599 47 H 4.429267 8.570765 6.827296 3.900316 2.516916 48 H 3.068386 7.874465 5.718090 3.756732 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309151 0.000000 38 H 4.710870 2.459146 0.000000 39 H 6.298200 4.957103 4.301407 0.000000 40 H 4.758650 4.297479 4.956860 2.475169 0.000000 41 H 8.213061 8.815033 10.103624 7.350890 5.444911 42 H 11.085365 12.244308 13.926233 11.589031 9.497601 43 H 9.711229 11.158582 13.134062 11.550436 9.235031 44 H 6.035340 7.109111 9.065099 8.302733 6.104946 45 H 4.819077 5.519193 7.341724 6.673084 4.592405 46 H 5.809592 6.874462 8.449165 6.369758 4.033478 47 H 5.372386 6.959674 8.856033 7.531697 5.145093 48 H 6.701133 8.108008 9.919666 8.081817 5.695777 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965285 4.514084 0.000000 45 H 4.563384 7.190071 6.074725 1.773867 0.000000 46 H 3.492364 6.400424 6.061846 4.762900 4.395575 47 H 4.894384 6.878348 5.989845 4.918713 4.817702 48 H 3.550524 5.137170 4.551637 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214631014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000024 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3609 3362. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2712 2644. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000138 -0.000001033 -0.000000819 2 9 -0.000000026 -0.000000211 -0.000000110 3 9 0.000000954 0.000001379 0.000000563 4 8 0.000000140 0.000000171 0.000000358 5 7 -0.000000105 -0.000000307 -0.000000131 6 7 -0.000001007 0.000000902 0.000001533 7 7 -0.000000807 0.000000359 0.000000731 8 7 0.000000157 -0.000000321 -0.000000297 9 7 -0.000000205 -0.000000025 0.000000091 10 6 -0.000000910 0.000000502 0.000000801 11 6 -0.000001006 0.000001436 0.000001514 12 6 -0.000000431 -0.000000300 0.000000098 13 6 0.000000057 0.000000084 0.000000023 14 6 0.000000274 -0.000000226 -0.000000370 15 6 0.000000826 -0.000000144 -0.000000626 16 6 0.000000122 -0.000000545 -0.000000530 17 6 -0.000000230 -0.000001053 -0.000000666 18 6 -0.000000180 -0.000000714 -0.000000545 19 6 -0.000000190 -0.000000418 0.000000061 20 6 -0.000000174 -0.000000544 -0.000000280 21 6 -0.000000466 -0.000000787 -0.000000430 22 6 -0.000000552 -0.000000630 -0.000000264 23 6 -0.000000205 -0.000000229 -0.000000151 24 6 0.000000091 -0.000000025 -0.000000250 25 6 0.000000167 -0.000000208 -0.000000212 26 6 0.000000237 0.000000404 0.000000111 27 6 0.000000599 0.000000753 0.000000201 28 6 0.000000669 0.000000977 0.000000439 29 6 0.000000604 0.000000863 0.000000299 30 6 0.000000430 0.000000412 0.000000022 31 6 0.000000199 0.000000125 0.000000040 32 1 -0.000001039 0.000000823 0.000001267 33 1 -0.000000624 0.000000452 0.000000771 34 1 0.000000210 0.000000257 -0.000000051 35 1 0.000000160 -0.000000514 -0.000000475 36 1 -0.000000313 -0.000001356 -0.000000876 37 1 -0.000000594 -0.000001104 -0.000000561 38 1 -0.000000661 -0.000000904 -0.000000318 39 1 0.000000292 0.000000234 0.000000051 40 1 0.000000293 0.000000052 -0.000000151 41 1 0.000000603 0.000000910 0.000000347 42 1 0.000000751 0.000001006 0.000000388 43 1 0.000000298 0.000000267 0.000000048 44 1 -0.000000479 -0.000000223 0.000000079 45 1 -0.000000574 -0.000000233 0.000000141 46 1 0.000000920 0.000000049 -0.000000473 47 1 0.000000914 -0.000000388 -0.000000856 48 1 0.000000952 0.000000024 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001533 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000085 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -5.14D-11 DEPred=-3.04D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.85131890D-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= 2.41177662D-03 Quartic linear search produced a step of -0.16521. Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 -0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 -0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 -0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 -0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 -0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 -0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 -0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 -0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 -0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 -0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 -0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 -0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 -0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 -0.00000 0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 -0.00000 -0.00000 0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.418571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972969 6.685679 2 9 0 -2.018489 10.802734 2.800186 3 9 0 2.366567 9.395198 -0.054850 4 8 0 1.083369 8.432577 4.455565 5 7 0 1.115342 11.190443 5.099052 6 7 0 2.097015 10.918149 5.982113 7 7 0 2.730085 12.575607 4.579124 8 7 0 -0.484687 7.382130 6.489051 9 7 0 3.758525 4.215883 11.982155 10 6 0 3.039224 11.773516 5.629301 11 6 0 1.511178 12.175265 4.271189 12 6 0 -0.112702 10.433351 5.106640 13 6 0 -0.057036 9.194296 4.172750 14 6 0 -1.349046 8.335063 4.371643 15 6 0 -1.352194 7.108876 3.451829 16 6 0 -1.469130 7.889819 5.802135 17 6 0 -2.181898 7.279905 8.045558 18 6 0 -0.861544 7.036553 7.767934 19 6 0 2.977811 4.698304 11.269388 20 6 0 0.125555 6.445504 8.681326 21 6 0 -0.111928 6.374124 10.061041 22 6 0 0.817358 5.800522 10.912222 23 6 0 2.015289 5.290124 10.393829 24 6 0 2.267894 5.364792 9.018335 25 6 0 1.329354 5.937712 8.175099 26 6 0 0.056482 9.651382 2.723853 27 6 0 1.173924 9.306738 1.963449 28 6 0 1.281475 9.742290 0.651782 29 6 0 0.308407 10.522344 0.047119 30 6 0 -0.810995 10.873869 0.793768 31 6 0 -0.916157 10.437339 2.103751 32 1 0 3.982975 11.823836 6.155282 33 1 0 0.886182 12.564599 3.479418 34 1 0 0.931530 8.013624 5.323169 35 1 0 -2.212464 8.963244 4.133956 36 1 0 -2.731951 7.071863 8.951967 37 1 0 -1.024072 6.786990 10.479749 38 1 0 0.627594 5.751904 11.979081 39 1 0 3.196256 4.971283 8.618322 40 1 0 1.519996 5.990461 7.109054 41 1 0 1.954604 8.701569 2.407149 42 1 0 0.428273 10.844581 -0.981054 43 1 0 -1.604694 11.481728 0.373486 44 1 0 -0.937371 11.088965 4.820660 45 1 0 -0.265811 10.108337 6.137465 46 1 0 -0.463426 6.500630 3.634171 47 1 0 -2.239535 6.496793 3.633193 48 1 0 -1.354715 7.415225 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898410 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430695 3.905893 5.599211 2.832124 0.000000 6 N 5.895803 5.203399 6.231930 3.088024 1.348193 7 N 7.617032 5.371839 5.632127 4.460005 2.190068 8 N 2.554161 5.259354 7.416517 2.774401 4.358376 9 N 9.345097 12.691299 13.177721 9.032525 10.149287 10 C 7.181374 5.875949 6.198261 4.045355 2.079053 11 C 6.595180 4.062788 5.212972 3.771568 1.346074 12 C 4.082166 3.014665 5.819408 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875671 2.435816 3.841293 15 C 3.714190 3.809616 5.599397 2.948159 5.045916 16 C 1.736538 4.218835 7.161215 2.936509 4.250640 17 C 1.714008 6.320677 9.527833 4.987852 5.903050 18 C 2.541484 6.340439 8.785206 4.086974 5.318441 19 C 8.186120 11.573870 12.274885 7.997617 9.148208 20 C 3.980877 7.626938 9.489130 4.766856 6.027173 21 C 4.697981 8.715938 10.844402 6.089935 7.023137 22 C 6.071661 9.943303 11.644673 6.977599 7.933032 23 C 6.761600 10.213895 11.231648 6.782806 7.978618 24 C 6.292325 9.306432 9.928575 5.624346 7.115292 25 C 4.977395 7.985373 8.986772 4.485508 6.090899 26 C 5.255762 2.374225 3.622611 2.353468 3.021832 27 C 6.417354 3.623484 2.346008 2.642537 3.658385 28 C 7.585750 4.077983 1.340607 4.027823 4.680059 29 C 7.827127 3.615584 2.348804 4.939848 5.159412 30 C 6.910550 2.342822 3.606040 4.791377 4.727205 31 C 5.590326 1.354131 4.064713 3.680789 3.696753 32 H 7.958650 6.951035 6.861253 4.774661 3.120917 33 H 6.794849 3.464482 4.972694 4.250336 2.136359 34 H 4.125038 4.779874 5.735082 0.975353 3.190015 35 H 2.837852 2.280416 6.220949 3.353738 4.118995 36 H 2.449668 7.229996 10.607333 6.051928 6.827102 37 H 4.422242 8.723002 11.370003 6.590907 7.274572 38 H 6.770291 10.805774 12.693034 7.999814 8.783531 39 H 7.118049 9.749364 9.771557 5.811487 7.442676 40 H 4.918932 7.365134 7.976869 3.632571 5.589604 41 H 6.558010 4.511634 2.590806 2.242190 3.761010 42 H 8.861005 4.504017 2.591437 5.983623 6.128570 43 H 7.348255 2.553651 4.506439 5.760762 5.460258 44 H 4.157638 2.309342 6.128250 3.357542 2.073990 45 H 3.482611 3.832950 6.766295 2.730796 2.038833 46 H 4.209662 4.649931 5.476884 2.607620 5.160692 47 H 3.466757 4.391343 6.574085 3.932589 5.952672 48 H 4.608263 3.474718 4.879414 3.345560 5.255739 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407448 6.399592 0.000000 9 N 9.147759 11.213722 7.629165 0.000000 10 C 1.320563 1.357126 5.695734 9.899190 0.000000 11 C 2.202454 1.319406 5.645930 11.307578 2.083457 12 C 2.425764 3.598468 3.370367 10.045696 3.464658 13 C 3.299303 4.400733 2.971881 10.016482 4.284944 14 C 4.597965 5.887663 2.477623 10.048623 5.715031 15 C 5.727996 6.915269 3.170482 10.356415 6.766447 16 C 4.681940 6.409819 1.303353 8.889253 5.953002 17 C 5.983621 8.011754 2.305145 7.757168 7.300065 18 C 5.197020 7.331400 1.377311 6.860093 6.498351 19 C 8.210819 10.337936 6.484091 1.162016 9.048369 20 C 5.583633 7.822391 2.460840 5.391211 6.796472 21 C 6.493477 8.751391 3.730166 4.830019 7.663126 22 C 7.220360 9.469342 4.874551 3.508034 8.277838 23 C 7.151544 9.348797 5.086616 2.591456 8.110705 24 C 6.331478 8.480335 4.247780 3.510869 7.290559 25 C 5.495748 7.678199 2.867027 4.833140 6.592522 26 C 4.047806 4.375075 4.429343 11.356317 4.673525 27 C 4.427008 4.466419 5.190007 11.531324 4.796125 28 C 5.519074 5.054718 6.539372 12.847346 5.656081 29 C 6.211275 5.533488 7.210300 13.932690 6.339050 30 C 5.947891 5.455647 6.688420 13.798163 6.246274 31 C 4.934783 4.898443 5.362026 12.575454 5.464423 32 H 2.099310 2.149225 6.308736 9.585603 1.081598 33 H 3.231160 2.146963 6.147776 12.257567 3.143788 34 H 3.198254 4.959848 1.940034 8.170485 4.321213 35 H 5.080251 6.138089 3.321386 10.944604 6.141166 36 H 6.850756 8.902067 3.348495 7.711351 8.151816 37 H 6.858308 9.078500 4.070725 5.633919 8.056218 38 H 8.050647 10.283130 5.833973 3.487420 9.077195 39 H 6.597207 8.623119 4.888284 3.493157 7.431640 40 H 5.087736 7.157445 2.517916 5.648650 6.159663 41 H 4.208785 4.508549 4.934873 10.726427 4.582087 42 H 7.160713 6.261818 8.283992 14.935696 7.167760 43 H 6.743661 6.137937 7.447231 14.707747 7.019595 44 H 3.253560 3.964679 4.090120 10.980789 4.115316 45 H 2.502574 4.182253 2.757484 9.223703 3.735547 46 H 5.619890 6.927972 2.987949 9.629838 6.637201 47 H 6.623556 7.908470 3.466878 10.530168 7.726161 48 H 6.082419 6.931895 4.177898 11.320049 6.979340 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369742 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876950 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965327 2.520033 1.502987 2.479412 17 C 7.200640 4.781530 4.814413 3.912116 4.671189 18 C 6.653074 4.379667 4.269477 3.668594 4.344506 19 C 10.345566 8.967803 8.932330 8.917769 9.256027 20 C 7.362025 5.360789 5.283602 4.931354 5.474618 21 C 8.355243 6.404951 6.529039 6.143695 6.764599 22 C 9.231578 7.485512 7.596232 7.341415 7.878846 23 C 9.227459 7.676945 7.631443 7.540367 7.927116 24 C 8.336099 6.830730 6.599250 6.595189 6.865338 25 C 7.360749 5.630784 5.342866 5.233297 5.556222 26 C 3.298542 2.513519 1.523522 2.534446 2.996440 27 C 3.697006 3.578312 2.531584 3.620625 3.664306 28 C 4.367177 4.718798 3.806458 4.768363 4.659543 29 C 4.692716 5.077796 4.349494 5.121802 5.099157 30 C 4.379336 4.391189 3.847979 4.419980 4.640405 31 C 3.689192 3.108521 2.562031 3.122545 3.617472 32 H 3.127793 4.450580 5.212159 6.616899 7.616005 33 H 1.081251 2.861440 3.567816 4.866342 5.897118 34 H 4.331501 2.644310 1.922164 2.491937 3.088022 35 H 4.919494 2.741593 2.168123 1.093890 2.155004 36 H 8.121486 5.739913 5.873738 4.948481 5.670681 37 H 8.602744 6.557197 6.819715 6.309604 7.042936 38 H 10.072332 8.348318 8.559065 8.273629 8.858610 39 H 8.581049 7.288024 6.941244 7.071710 7.207660 40 H 6.804803 5.139516 4.623145 4.606732 4.782847 41 H 3.967094 3.815766 2.721548 3.861044 3.816141 42 H 5.525347 6.125503 5.433292 6.173160 6.064322 43 H 5.038030 5.072266 4.697020 5.094321 5.353670 44 H 2.734476 1.091648 2.187361 2.820473 4.229289 45 H 3.303463 1.091639 2.176962 2.726908 4.170088 46 H 6.042047 4.213961 2.776880 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861902 4.238159 2.825155 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609111 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719916 3.027770 2.501814 3.716848 1.401822 22 C 5.975464 4.404756 3.772669 2.451533 2.423116 23 C 6.323230 5.204804 4.268666 1.429442 2.799762 24 C 5.539409 4.941114 3.761870 2.452637 2.423042 25 C 4.156103 3.761271 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755246 10.300161 6.765642 27 C 4.871232 7.236134 6.556593 10.540027 7.376693 28 C 6.125652 8.527966 7.909055 11.876570 8.756627 29 C 6.573434 8.982764 8.551638 12.922248 9.550057 30 C 5.866979 8.208801 7.960310 12.737004 9.094015 31 C 4.524785 6.846645 6.606913 11.493843 7.764303 32 H 6.732507 7.888353 6.999149 8.828230 7.084281 33 H 5.726786 7.628285 7.211464 11.266638 8.067324 34 H 2.451102 4.200378 3.185381 7.108877 3.792863 35 H 2.118397 4.258543 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603454 2.937841 37 H 4.826426 2.740222 2.728120 4.582707 2.161615 38 H 6.864517 5.069580 4.647754 2.671565 3.407098 39 H 6.181795 5.880675 4.631872 2.674021 3.406832 40 H 3.774980 4.030351 2.683312 4.593830 2.150249 41 H 4.889460 7.136065 6.280205 9.778157 6.913793 42 H 7.638220 10.049857 9.628577 13.940954 10.620975 43 H 6.510792 8.766365 8.659660 13.628458 9.868004 44 H 3.388303 5.143710 5.011409 9.887128 6.131581 45 H 2.546025 3.913085 3.528340 8.131800 4.476688 46 H 2.764300 4.797995 4.187327 8.566623 5.081704 47 H 2.690419 4.481691 4.391615 9.421611 5.574938 48 H 3.434131 5.704590 5.400963 10.235594 6.523069 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787388 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037606 9.080608 9.038033 7.930051 6.717710 27 C 8.707734 9.617755 9.376160 8.155190 7.068174 28 C 10.090602 11.001343 10.736282 9.493931 8.430741 29 C 10.847260 11.857702 11.719385 10.531983 9.387505 30 C 10.325635 11.435624 11.459811 10.366919 9.134046 31 C 8.970784 10.104172 10.188846 9.147699 7.883541 32 H 7.856369 8.302405 8.032836 7.270339 6.765192 33 H 9.090432 10.050077 10.099601 9.188360 8.133969 34 H 5.120956 6.012351 5.856926 4.738822 3.549814 35 H 6.800450 8.070162 8.399507 7.541858 6.166778 36 H 2.929404 4.249294 5.271607 5.283648 4.287659 37 H 1.085257 2.133311 3.389056 3.872391 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262542 9.057906 8.684969 7.412153 6.426436 42 H 11.924959 12.924547 12.757687 11.549895 10.427101 43 H 11.052813 12.215047 12.322642 11.275959 10.010490 44 H 7.097371 8.255533 8.567670 7.788476 6.551772 45 H 5.418715 6.521413 6.821673 6.100843 4.908219 46 H 6.437718 7.422977 7.300845 6.143245 4.914363 47 H 6.771927 7.925506 8.078724 7.113235 5.803314 48 H 7.827887 8.929392 8.929067 7.816125 6.534965 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649037 5.638973 6.474523 7.246102 7.254683 33 H 3.121877 3.604805 4.014624 4.035506 3.598846 34 H 3.194433 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036918 4.994002 5.048547 4.095297 36 H 7.295114 8.312034 9.598533 10.022271 9.203344 37 H 8.338241 9.149190 10.518473 11.161010 10.515047 38 H 10.059391 10.641814 12.027404 12.854210 12.386093 39 H 8.155138 8.195934 9.481279 10.612232 10.588779 40 H 5.896966 6.131452 7.471912 8.478021 8.316492 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910840 4.965855 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320576 3.653282 4.737898 5.443974 5.226272 47 H 4.006249 4.726049 5.640884 5.962969 5.409423 48 H 2.663625 3.188250 3.928241 4.239078 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506826 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951913 4.910483 0.000000 35 H 2.824022 7.117037 4.795809 3.492950 0.000000 36 H 7.843570 8.688666 8.556274 5.241772 5.201963 37 H 9.137507 8.315128 9.275477 5.649719 6.813035 38 H 11.038959 9.057791 10.896052 7.036257 8.940057 39 H 9.446129 7.324137 9.455328 5.024227 8.080813 40 H 7.124790 6.403453 7.536263 2.762040 5.623158 41 H 3.368415 5.283119 4.149010 3.165931 4.518272 42 H 3.389596 8.032567 4.802494 6.928984 6.056092 43 H 2.135099 8.047872 4.126001 6.554352 4.566539 44 H 2.794040 5.150831 2.702179 3.633597 2.572181 45 H 4.099030 4.582078 3.798095 2.546473 3.019064 46 H 4.247921 7.379906 6.214267 2.662287 3.061599 47 H 4.429269 8.570762 6.827300 3.900314 2.516918 48 H 3.068384 7.874471 5.718094 3.756738 2.475624 36 37 38 39 40 36 H 0.000000 37 H 2.309139 0.000000 38 H 4.710865 2.459146 0.000000 39 H 6.298206 4.957103 4.301407 0.000000 40 H 4.758656 4.297479 4.956860 2.475169 0.000000 41 H 8.213061 8.815043 10.103631 7.350877 5.444896 42 H 11.085365 12.244320 13.926241 11.589020 9.497589 43 H 9.711228 11.158595 13.134071 11.550426 9.235019 44 H 6.035340 7.109135 9.065116 8.302720 6.104928 45 H 4.819070 5.519215 7.341741 6.673071 4.592384 46 H 5.809601 6.874465 8.449168 6.369767 4.033491 47 H 5.372386 6.959663 8.856023 7.531701 5.145101 48 H 6.701134 8.108009 9.919667 8.081825 5.695786 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965282 4.514082 0.000000 45 H 4.563386 7.190071 6.074724 1.773866 0.000000 46 H 3.492360 6.400417 6.061839 4.762899 4.395576 47 H 4.894387 6.878353 5.989849 4.918715 4.817699 48 H 3.550534 5.137173 4.551634 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214865634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000011 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3101 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3424 1979. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 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 -0.000000197 -0.000000926 -0.000000789 2 9 -0.000000014 -0.000000226 -0.000000140 3 9 0.000001030 0.000001353 0.000000512 4 8 0.000000210 0.000000293 0.000000222 5 7 -0.000000657 0.000000530 0.000000769 6 7 -0.000000714 0.000000204 0.000000430 7 7 -0.000001024 0.000001315 0.000001541 8 7 0.000000041 -0.000000288 -0.000000264 9 7 -0.000000273 -0.000000066 0.000000045 10 6 -0.000000786 0.000000462 0.000000980 11 6 -0.000000635 -0.000000129 0.000000465 12 6 -0.000000561 0.000000041 0.000000373 13 6 0.000000129 0.000000219 -0.000000054 14 6 0.000000220 -0.000000188 -0.000000378 15 6 0.000000887 -0.000000087 -0.000000599 16 6 0.000000302 -0.000000663 -0.000000425 17 6 -0.000000300 -0.000001214 -0.000000721 18 6 -0.000000015 -0.000000564 -0.000000684 19 6 -0.000000077 -0.000000320 0.000000129 20 6 -0.000000155 -0.000000586 -0.000000290 21 6 -0.000000395 -0.000000680 -0.000000462 22 6 -0.000000506 -0.000000708 -0.000000275 23 6 -0.000000293 -0.000000249 -0.000000174 24 6 0.000000108 -0.000000019 -0.000000181 25 6 0.000000004 -0.000000262 -0.000000248 26 6 0.000000249 0.000000391 0.000000133 27 6 0.000000495 0.000000767 0.000000317 28 6 0.000000631 0.000000983 0.000000504 29 6 0.000000629 0.000000844 0.000000258 30 6 0.000000374 0.000000409 0.000000112 31 6 0.000000282 0.000000113 0.000000106 32 1 -0.000001010 0.000000886 0.000001296 33 1 -0.000000626 0.000000438 0.000000702 34 1 0.000000236 0.000000163 0.000000003 35 1 0.000000100 -0.000000533 -0.000000499 36 1 -0.000000356 -0.000001382 -0.000000879 37 1 -0.000000584 -0.000001104 -0.000000557 38 1 -0.000000643 -0.000000913 -0.000000332 39 1 0.000000286 0.000000239 0.000000069 40 1 0.000000301 0.000000076 -0.000000116 41 1 0.000000615 0.000000896 0.000000341 42 1 0.000000757 0.000001010 0.000000367 43 1 0.000000298 0.000000271 0.000000043 44 1 -0.000000541 -0.000000262 0.000000075 45 1 -0.000000593 -0.000000221 0.000000102 46 1 0.000000904 0.000000040 -0.000000445 47 1 0.000000903 -0.000000381 -0.000000873 48 1 0.000000968 0.000000030 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001541 RMS 0.000000569 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 0.000000062 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 1.46D-11 DEPred=-3.42D-12 R=-4.26D+00 Trust test=-4.26D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.07791654D-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= 2.41177661D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 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0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 -0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 -0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 -0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.852224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961775 7.972961 6.685671 2 9 0 -2.018489 10.802729 2.800191 3 9 0 2.366573 9.395216 -0.054847 4 8 0 1.083376 8.432578 4.455565 5 7 0 1.115334 11.190448 5.099053 6 7 0 2.097018 10.918149 5.982100 7 7 0 2.730053 12.575643 4.579136 8 7 0 -0.484682 7.382122 6.489046 9 7 0 3.758514 4.215873 11.982161 10 6 0 3.039213 11.773534 5.629295 11 6 0 1.511152 12.175284 4.271201 12 6 0 -0.112705 10.433345 5.106644 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349039 8.335055 4.371638 15 6 0 -1.352175 7.108868 3.451823 16 6 0 -1.469125 7.889809 5.802129 17 6 0 -2.181896 7.279898 8.045552 18 6 0 -0.861541 7.036547 7.767929 19 6 0 2.977802 4.698295 11.269393 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111899 6.374186 10.061046 22 6 0 0.817383 5.800582 10.912230 23 6 0 2.015283 5.290117 10.393831 24 6 0 2.267860 5.364719 9.018329 25 6 0 1.329324 5.937640 8.175089 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173930 9.306746 1.963451 28 6 0 1.281480 9.742302 0.651786 29 6 0 0.308409 10.522354 0.047123 30 6 0 -0.810995 10.873873 0.793773 31 6 0 -0.916155 10.437339 2.103755 32 1 0 3.982967 11.823859 6.155269 33 1 0 0.886144 12.564623 3.479440 34 1 0 0.931539 8.013623 5.323168 35 1 0 -2.212459 8.963230 4.133947 36 1 0 -2.731948 7.071851 8.951960 37 1 0 -1.024016 6.787109 10.479757 38 1 0 0.627642 5.752017 11.979096 39 1 0 3.196199 4.971157 8.618311 40 1 0 1.519943 5.990341 7.109038 41 1 0 1.954612 8.701579 2.407150 42 1 0 0.428274 10.844594 -0.981049 43 1 0 -1.604696 11.481729 0.373493 44 1 0 -0.937379 11.088955 4.820666 45 1 0 -0.265810 10.108329 6.137469 46 1 0 -0.463410 6.500620 3.634176 47 1 0 -2.239519 6.496786 3.633176 48 1 0 -1.354683 7.415218 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898401 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430690 3.905885 5.599209 2.832127 0.000000 6 N 5.895806 5.203390 6.231911 3.088015 1.348193 7 N 7.617025 5.371826 5.632143 4.460022 2.190068 8 N 2.554162 5.259351 7.416519 2.774403 4.358380 9 N 9.345095 12.691297 13.177734 9.032531 10.149299 10 C 7.181375 5.875937 6.198251 4.045359 2.079053 11 C 6.595169 4.062775 5.212985 3.771582 1.346074 12 C 4.082158 3.014661 5.819409 2.420245 1.442685 13 C 4.030379 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001171 5.875669 2.435816 3.841293 15 C 3.714195 3.809620 5.599394 2.948155 5.045915 16 C 1.736539 4.218831 7.161215 2.936510 4.250642 17 C 1.714008 6.320668 9.527833 4.987853 5.903048 18 C 2.541483 6.340432 8.785207 4.086974 5.318442 19 C 8.186118 11.573868 12.274897 7.997623 9.148220 20 C 3.980877 7.626933 9.489135 4.766858 6.027177 21 C 4.697982 8.715911 10.844388 6.089916 7.023094 22 C 6.071661 9.943280 11.644663 6.977584 7.932998 23 C 6.761598 10.213892 11.231657 6.782810 7.978627 24 C 6.292321 9.306448 9.928604 5.624373 7.115347 25 C 4.977392 7.985391 8.986800 4.485539 6.090959 26 C 5.255758 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939848 5.159406 30 C 6.910543 2.342822 3.606040 4.791376 4.727197 31 C 5.590320 1.354131 4.064713 3.680789 3.696745 32 H 7.958655 6.951024 6.861238 4.774663 3.120917 33 H 6.794833 3.464469 4.972725 4.250355 2.136359 34 H 4.125041 4.779874 5.735083 0.975353 3.190020 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229989 10.607333 6.051929 6.827101 37 H 4.422244 8.722953 11.369970 6.590869 7.274489 38 H 6.770292 10.805740 12.693013 7.999789 8.783472 39 H 7.118045 9.749396 9.771604 5.811532 7.442765 40 H 4.918925 7.365171 7.976918 3.632634 5.589710 41 H 6.558010 4.511634 2.590805 2.242191 3.761010 42 H 8.860999 4.504018 2.591438 5.983624 6.128564 43 H 7.348246 2.553650 4.506439 5.760762 5.460249 44 H 4.157624 2.309338 6.128253 3.357542 2.073989 45 H 3.482606 3.832949 6.766295 2.730795 2.038835 46 H 4.209660 4.649940 5.476895 2.607621 5.160695 47 H 3.466768 4.391340 6.574078 3.932589 5.952671 48 H 4.608271 3.474727 4.879400 3.345547 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407455 6.399605 0.000000 9 N 9.147776 11.213753 7.629165 0.000000 10 C 1.320563 1.357126 5.695745 9.899220 0.000000 11 C 2.202454 1.319406 5.645936 11.307598 2.083457 12 C 2.425764 3.598468 3.370366 10.045697 3.464658 13 C 3.299295 4.400740 2.971881 10.016484 4.284943 14 C 4.597964 5.887668 2.477623 10.048623 5.715033 15 C 5.727989 6.915276 3.170479 10.356410 6.766445 16 C 4.681945 6.409824 1.303353 8.889253 5.953008 17 C 5.983629 8.011753 2.305145 7.757165 7.300072 18 C 5.197027 7.331407 1.377311 6.860092 6.498361 19 C 8.210837 10.337965 6.484091 1.162016 9.048397 20 C 5.583643 7.822404 2.460840 5.391210 6.796488 21 C 6.493437 8.751348 3.730159 4.830020 7.663086 22 C 7.220328 9.469310 4.874546 3.508035 8.277807 23 C 7.151560 9.348822 5.086615 2.591457 8.110731 24 C 6.331545 8.480417 4.247784 3.510869 7.290642 25 C 5.495819 7.678281 2.867034 4.833140 6.592606 26 C 4.047792 4.375079 4.429343 11.356321 4.673517 27 C 4.426990 4.466431 5.190008 11.531332 4.796116 28 C 5.519055 5.054727 6.539373 12.847355 5.656070 29 C 6.211258 5.533489 7.210300 13.932698 6.339037 30 C 5.947876 5.455640 6.688419 13.798167 6.246260 31 C 4.934770 4.898437 5.362024 12.575456 5.464411 32 H 2.099310 2.149225 6.308750 9.585640 1.081598 33 H 3.231160 2.146963 6.147781 12.257585 3.143788 34 H 3.198250 4.959865 1.940038 8.170488 4.321220 35 H 5.080253 6.138090 3.321387 10.944605 6.141168 36 H 6.850766 8.902065 3.348495 7.711344 8.151824 37 H 6.858226 9.078408 4.070712 5.633921 8.056132 38 H 8.050587 10.283064 5.833966 3.487421 9.077132 39 H 6.597312 8.623249 4.888292 3.493157 7.431770 40 H 5.087858 7.157582 2.517929 5.648651 6.159801 41 H 4.208768 4.508570 4.934876 10.726438 4.582083 42 H 7.160695 6.261819 8.283992 14.935704 7.167746 43 H 6.743648 6.137926 7.447228 14.707749 7.019579 44 H 3.253563 3.964674 4.090115 10.980787 4.115315 45 H 2.502580 4.182252 2.757484 9.223700 3.735549 46 H 5.619884 6.927990 2.987939 9.629827 6.637205 47 H 6.623553 7.908476 3.466882 10.530172 7.726163 48 H 6.082402 6.931894 4.177893 11.320040 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876954 3.914954 2.558541 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200634 4.781523 4.814410 3.912116 4.671192 18 C 6.653075 4.379661 4.269475 3.668593 4.344505 19 C 10.345585 8.967804 8.932332 8.917769 9.256023 20 C 7.362031 5.360785 5.283601 4.931353 5.474616 21 C 8.355199 6.404910 6.529016 6.143687 6.764605 22 C 9.231545 7.485478 7.596214 7.341409 7.878849 23 C 9.227475 7.676945 7.631444 7.540366 7.927112 24 C 8.336164 6.830764 6.599272 6.595195 6.865326 25 C 7.360816 5.630823 5.342892 5.233304 5.556209 26 C 3.298545 2.513518 1.523521 2.534445 2.996440 27 C 3.697017 3.578312 2.531584 3.620624 3.664304 28 C 4.367186 4.718798 3.806458 4.768361 4.659541 29 C 4.692718 5.077796 4.349494 5.121800 5.099157 30 C 4.379331 4.391188 3.847978 4.419978 4.640406 31 C 3.689186 3.108519 2.562030 3.122544 3.617474 32 H 3.127793 4.450581 5.212157 6.616901 7.616003 33 H 1.081251 2.861440 3.567825 4.866344 5.897126 34 H 4.331514 2.644312 1.922165 2.491940 3.088019 35 H 4.919493 2.741596 2.168124 1.093890 2.155003 36 H 8.121480 5.739907 5.873737 4.948482 5.670684 37 H 8.602655 6.557124 6.819672 6.309588 7.042945 38 H 10.072269 8.348266 8.559035 8.273620 8.858618 39 H 8.581154 7.288083 6.941283 7.071720 7.207643 40 H 6.804919 5.139593 4.623197 4.606745 4.782822 41 H 3.967111 3.815768 2.721549 3.861044 3.816138 42 H 5.525349 6.125503 5.433292 6.173158 6.064322 43 H 5.038020 5.072265 4.697019 5.094319 5.353672 44 H 2.734470 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042061 4.213963 2.776884 2.166411 1.092301 47 H 6.835200 4.710727 3.511545 2.171984 1.093121 48 H 5.861900 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799761 24 C 5.539411 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300165 6.765641 27 C 4.871232 7.236134 6.556593 10.540035 7.376695 28 C 6.125650 8.527965 7.909055 11.876578 8.756629 29 C 6.573432 8.982761 8.551636 12.922255 9.550058 30 C 5.866975 8.208795 7.960306 12.737008 9.094013 31 C 4.524782 6.846640 6.606908 11.493844 7.764300 32 H 6.732515 7.888364 6.999163 8.828266 7.084302 33 H 5.726784 7.628274 7.211461 11.266655 8.067327 34 H 2.451106 4.200381 3.185384 7.108880 3.792866 35 H 2.118398 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826414 2.740234 2.728119 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407098 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778168 6.913798 42 H 7.638218 10.049854 9.628575 13.940962 10.620975 43 H 6.510788 8.766358 8.659654 13.628460 9.868001 44 H 3.388297 5.143698 5.011399 9.887126 6.131573 45 H 2.546026 3.913079 3.528334 8.131798 4.476683 46 H 2.764295 4.797990 4.187319 8.566613 5.081694 47 H 2.690424 4.481702 4.391623 9.421615 5.574945 48 H 3.434131 5.704593 5.400961 10.235586 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037584 9.080591 9.038035 7.930074 6.717735 27 C 8.707716 9.617742 9.376166 8.155217 7.068201 28 C 10.090585 11.001330 10.736288 9.493958 8.430768 29 C 10.847240 11.857687 11.719390 10.532007 9.387529 30 C 10.325612 11.435605 11.459812 10.366940 9.134067 31 C 8.970759 10.104153 10.188846 9.147719 7.883563 32 H 7.856332 8.302377 8.032869 7.270433 6.765284 33 H 9.090387 10.050042 10.099614 9.188419 8.134029 34 H 5.120938 6.012337 5.856928 4.738846 3.549844 35 H 6.800442 8.070155 8.399506 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262528 9.057895 8.684978 7.412183 6.426467 42 H 11.924940 12.924533 12.757692 11.549920 10.427126 43 H 11.052789 12.215027 12.322642 11.275979 10.010510 44 H 7.097327 8.255497 8.567667 7.788505 6.551804 45 H 5.418669 6.521375 6.821670 6.100875 4.908257 46 H 6.437718 7.422975 7.300834 6.143224 4.914340 47 H 6.771951 7.925528 8.078729 7.113222 5.803298 48 H 7.827888 8.929391 8.929059 7.816110 6.534950 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395808 2.380416 2.724131 2.395103 1.384801 32 H 5.649026 5.638961 6.474508 7.246085 7.254667 33 H 3.121890 3.604830 4.014650 4.035522 3.598850 34 H 3.194434 3.608132 4.993256 5.875260 5.633194 35 H 2.758628 4.036916 4.993997 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203339 37 H 8.338200 9.149153 10.518437 11.160971 10.515004 38 H 10.059363 10.641789 12.027379 12.854183 12.386063 39 H 8.155178 8.195979 9.481324 10.612275 10.588817 40 H 5.897014 6.131504 7.471961 8.478066 8.316534 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034612 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320586 3.653293 4.737910 5.443987 5.226284 47 H 4.006245 4.726045 5.640878 5.962962 5.409416 48 H 2.663619 3.188237 3.928230 4.239073 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951919 4.910499 0.000000 35 H 2.824019 7.117039 4.795806 3.492954 0.000000 36 H 7.843566 8.688679 8.556261 5.241775 5.201964 37 H 9.137463 8.315042 9.275388 5.649685 6.813017 38 H 11.038927 9.057728 10.895989 7.036235 8.940046 39 H 9.446165 7.324282 9.455425 5.024266 8.080826 40 H 7.124832 6.403600 7.536370 2.762105 5.623172 41 H 3.368415 5.283111 4.149040 3.165932 4.518271 42 H 3.389596 8.032549 4.802510 6.928984 6.056087 43 H 2.135099 8.047855 4.125997 6.554353 4.566534 44 H 2.794039 5.150831 2.702169 3.633598 2.572182 45 H 4.099029 4.582081 3.798091 2.546473 3.019072 46 H 4.247931 7.379908 6.214287 2.662283 3.061599 47 H 4.429264 8.570765 6.827302 3.900318 2.516913 48 H 3.068387 7.874457 5.718100 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309172 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815011 10.103610 7.350926 5.444953 42 H 11.085362 12.244280 13.926215 11.589063 9.497633 43 H 9.711222 11.158550 13.134039 11.550462 9.235058 44 H 6.035329 7.109057 9.065061 8.302772 6.104994 45 H 4.819066 5.519134 7.341684 6.673127 4.592460 46 H 5.809595 6.874470 8.449171 6.369740 4.033453 47 H 5.372397 6.959700 8.856054 7.531676 5.145063 48 H 6.701139 8.108013 9.919670 8.081806 5.695763 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965284 4.514081 0.000000 45 H 4.563387 7.190072 6.074723 1.773867 0.000000 46 H 3.492369 6.400430 6.061851 4.762900 4.395575 47 H 4.894384 6.878345 5.989841 4.918711 4.817702 48 H 3.550518 5.137168 4.551639 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212826067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000037 0.000009 -0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1363. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3098. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3134 1526. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001159 -0.000000738 2 9 -0.000000123 -0.000000159 -0.000000163 3 9 0.000000826 0.000001421 0.000000645 4 8 0.000000237 0.000000469 -0.000000024 5 7 -0.000000484 -0.000000337 0.000000369 6 7 -0.000000836 0.000000575 0.000000899 7 7 -0.000000481 0.000000027 0.000000625 8 7 0.000000096 -0.000000381 -0.000000475 9 7 -0.000000293 -0.000000118 0.000000052 10 6 -0.000001081 0.000001092 0.000001259 11 6 -0.000000984 0.000001336 0.000001381 12 6 -0.000000220 -0.000000069 0.000000105 13 6 0.000000101 -0.000000076 0.000000133 14 6 0.000000332 -0.000000361 -0.000000399 15 6 0.000000730 -0.000000198 -0.000000538 16 6 -0.000000019 -0.000000404 -0.000000516 17 6 -0.000000232 -0.000000994 -0.000000734 18 6 -0.000000173 -0.000000725 -0.000000295 19 6 -0.000000256 -0.000000096 -0.000000079 20 6 -0.000000117 -0.000000554 -0.000000395 21 6 -0.000000383 -0.000000850 -0.000000398 22 6 -0.000000458 -0.000000710 -0.000000360 23 6 -0.000000142 -0.000000376 -0.000000105 24 6 0.000000065 -0.000000034 0.000000009 25 6 0.000000092 -0.000000125 -0.000000169 26 6 0.000000358 0.000000305 0.000000127 27 6 0.000000572 0.000000750 0.000000296 28 6 0.000000808 0.000000992 0.000000209 29 6 0.000000627 0.000000790 0.000000371 30 6 0.000000371 0.000000422 0.000000114 31 6 0.000000200 0.000000243 -0.000000130 32 1 -0.000001038 0.000000814 0.000001252 33 1 -0.000000689 0.000000475 0.000000712 34 1 0.000000058 0.000000190 0.000000129 35 1 0.000000195 -0.000000464 -0.000000451 36 1 -0.000000369 -0.000001326 -0.000000894 37 1 -0.000000624 -0.000001148 -0.000000551 38 1 -0.000000664 -0.000000943 -0.000000377 39 1 0.000000269 0.000000288 0.000000066 40 1 0.000000352 0.000000053 -0.000000146 41 1 0.000000597 0.000000887 0.000000419 42 1 0.000000769 0.000001009 0.000000388 43 1 0.000000308 0.000000268 0.000000036 44 1 -0.000000544 -0.000000240 0.000000138 45 1 -0.000000546 -0.000000253 0.000000123 46 1 0.000000931 0.000000086 -0.000000487 47 1 0.000000936 -0.000000407 -0.000000878 48 1 0.000000948 0.000000013 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 RMS 0.000000578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000073 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= 4.73D-11 DEPred=-3.85D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.28480061D-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= 2.41177670D-03 Quartic linear search produced a step of -0.81692. Iteration 1 RMS(Cart)= 0.00003520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 -0.00000 0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 -0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 -0.00000 0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 -0.00000 0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 0.00000 -0.00000 2.04392 R17 2.04327 0.00000 -0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R21 2.95616 0.00000 -0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 -0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 0.00000 2.84023 R25 2.06715 -0.00000 -0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 0.00000 2.06415 R27 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 -0.00000 0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 -0.00000 0.00000 2.64781 R35 2.61650 -0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05084 0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 -0.00000 0.00000 -0.00000 2.64654 R40 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 -0.00000 0.00000 1.56401 A2 1.86141 -0.00000 -0.00000 0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 -0.00000 0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 -0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 -0.00000 -0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 -0.00000 0.00000 -0.00000 1.92850 A13 2.14578 0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 -0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 -0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 -0.00000 0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 -0.00000 0.00000 -0.00000 1.91285 A20 1.89677 0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 -0.00000 0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 0.00000 1.92806 A29 1.88479 -0.00000 -0.00000 0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 -0.00000 0.00000 0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 -0.00000 0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 -0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 -0.00000 0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 -0.00000 0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 -0.00000 0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 -0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 -0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 0.00000 2.09263 A50 2.07452 -0.00000 -0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 -0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 -0.00000 0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 0.00000 2.09116 A62 2.10045 -0.00000 -0.00000 0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 -0.00000 0.00000 2.08135 A65 2.09364 -0.00000 -0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 -0.00000 0.00000 2.09477 A70 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 -0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 -0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 -0.00000 0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 -0.00000 0.00000 2.06365 A76 2.09834 -0.00000 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-0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 -0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 -0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-8.071015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972977 6.685681 2 9 0 -2.018490 10.802732 2.800185 3 9 0 2.366569 9.395199 -0.054849 4 8 0 1.083371 8.432579 4.455566 5 7 0 1.115340 11.190445 5.099051 6 7 0 2.097015 10.918149 5.982110 7 7 0 2.730079 12.575616 4.579128 8 7 0 -0.484686 7.382128 6.489050 9 7 0 3.758522 4.215875 11.982153 10 6 0 3.039221 11.773521 5.629302 11 6 0 1.511175 12.175267 4.271189 12 6 0 -0.112703 10.433352 5.106640 13 6 0 -0.057036 9.194297 4.172750 14 6 0 -1.349045 8.335062 4.371643 15 6 0 -1.352189 7.108875 3.451830 16 6 0 -1.469128 7.889820 5.802135 17 6 0 -2.181896 7.279913 8.045560 18 6 0 -0.861543 7.036554 7.767934 19 6 0 2.977809 4.698298 11.269387 20 6 0 0.125555 6.445504 8.681326 21 6 0 -0.111926 6.374127 10.061041 22 6 0 0.817359 5.800523 10.912222 23 6 0 2.015287 5.290120 10.393828 24 6 0 2.267890 5.364784 9.018334 25 6 0 1.329351 5.937706 8.175098 26 6 0 0.056483 9.651382 2.723853 27 6 0 1.173925 9.306738 1.963450 28 6 0 1.281476 9.742290 0.651783 29 6 0 0.308407 10.522342 0.047118 30 6 0 -0.810996 10.873867 0.793767 31 6 0 -0.916158 10.437337 2.103750 32 1 0 3.982971 11.823843 6.155283 33 1 0 0.886178 12.564602 3.479418 34 1 0 0.931531 8.013625 5.323170 35 1 0 -2.212463 8.963241 4.133954 36 1 0 -2.731948 7.071873 8.951970 37 1 0 -1.024067 6.786998 10.479751 38 1 0 0.627597 5.751908 11.979082 39 1 0 3.196251 4.971271 8.618319 40 1 0 1.519991 5.990452 7.109053 41 1 0 1.954606 8.701571 2.407151 42 1 0 0.428273 10.844579 -0.981055 43 1 0 -1.604695 11.481724 0.373484 44 1 0 -0.937373 11.088966 4.820657 45 1 0 -0.265814 10.108339 6.137465 46 1 0 -0.463419 6.500631 3.634172 47 1 0 -2.239529 6.496789 3.633195 48 1 0 -1.354713 7.415223 2.402882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898406 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240218 4.787179 0.000000 5 N 5.430688 3.905893 5.599211 2.832123 0.000000 6 N 5.895796 5.203398 6.231926 3.088020 1.348193 7 N 7.617024 5.371840 5.632134 4.460008 2.190068 8 N 2.554161 5.259355 7.416517 2.774402 4.358378 9 N 9.345097 12.691300 13.177722 9.032527 10.149293 10 C 7.181367 5.875949 6.198261 4.045355 2.079053 11 C 6.595173 4.062787 5.212973 3.771568 1.346074 12 C 4.082160 3.014664 5.819408 2.420244 1.442685 13 C 4.030380 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001171 5.875670 2.435816 3.841292 15 C 3.714194 3.809617 5.599396 2.948158 5.045915 16 C 1.736538 4.218834 7.161215 2.936509 4.250639 17 C 1.714008 6.320674 9.527832 4.987851 5.903046 18 C 2.541484 6.340438 8.785206 4.086974 5.318441 19 C 8.186120 11.573872 12.274885 7.997619 9.148214 20 C 3.980877 7.626938 9.489131 4.766857 6.027175 21 C 4.697981 8.715937 10.844401 6.089935 7.023137 22 C 6.071661 9.943303 11.644672 6.977599 7.933033 23 C 6.761600 10.213896 11.231649 6.782807 7.978622 24 C 6.292325 9.306434 9.928576 5.624349 7.115299 25 C 4.977395 7.985374 8.986773 4.485511 6.090906 26 C 5.255760 2.374225 3.622611 2.353468 3.021831 27 C 6.417352 3.623484 2.346008 2.642537 3.658384 28 C 7.585749 4.077983 1.340607 4.027823 4.680058 29 C 7.827124 3.615584 2.348804 4.939848 5.159411 30 C 6.910548 2.342822 3.606040 4.791376 4.727204 31 C 5.590323 1.354131 4.064713 3.680789 3.696753 32 H 7.958643 6.951035 6.861254 4.774661 3.120918 33 H 6.794842 3.464483 4.972697 4.250336 2.136359 34 H 4.125037 4.779874 5.735082 0.975353 3.190015 35 H 2.837852 2.280415 6.220948 3.353738 4.118996 36 H 2.449668 7.229992 10.607332 6.051927 6.827097 37 H 4.422242 8.723000 11.370001 6.590905 7.274569 38 H 6.770291 10.805774 12.693033 7.999813 8.783531 39 H 7.118049 9.749367 9.771559 5.811491 7.442686 40 H 4.918932 7.365136 7.976871 3.632576 5.589613 41 H 6.558009 4.511634 2.590806 2.242189 3.761009 42 H 8.861002 4.504018 2.591438 5.983623 6.128570 43 H 7.348251 2.553651 4.506439 5.760762 5.460258 44 H 4.157633 2.309340 6.128249 3.357542 2.073989 45 H 3.482603 3.832948 6.766295 2.730797 2.038834 46 H 4.209668 4.649930 5.476881 2.607618 5.160689 47 H 3.466763 4.391345 6.574084 3.932587 5.952671 48 H 4.608266 3.474718 4.879414 3.345561 5.255739 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407450 6.399596 0.000000 9 N 9.147765 11.213730 7.629165 0.000000 10 C 1.320563 1.357126 5.695737 9.899198 0.000000 11 C 2.202454 1.319406 5.645932 11.307584 2.083457 12 C 2.425764 3.598468 3.370370 10.045700 3.464658 13 C 3.299300 4.400735 2.971883 10.016484 4.284944 14 C 4.597964 5.887664 2.477623 10.048623 5.715031 15 C 5.727993 6.915271 3.170479 10.356411 6.766446 16 C 4.681939 6.409819 1.303353 8.889253 5.953001 17 C 5.983617 8.011749 2.305145 7.757169 7.300060 18 C 5.197019 7.331401 1.377311 6.860093 6.498351 19 C 8.210825 10.337944 6.484091 1.162016 9.048376 20 C 5.583635 7.822394 2.460840 5.391211 6.796475 21 C 6.493477 8.751390 3.730166 4.830020 7.663126 22 C 7.220362 9.469343 4.874550 3.508034 8.277839 23 C 7.151549 9.348803 5.086616 2.591456 8.110712 24 C 6.331486 8.480346 4.247779 3.510869 7.290569 25 C 5.495754 7.678208 2.867027 4.833140 6.592531 26 C 4.047803 4.375078 4.429344 11.356318 4.673525 27 C 4.427004 4.466424 5.190007 11.531325 4.796125 28 C 5.519070 5.054723 6.539372 12.847347 5.656082 29 C 6.211273 5.533493 7.210300 13.932691 6.339051 30 C 5.947889 5.455650 6.688420 13.798164 6.246274 31 C 4.934781 4.898446 5.362026 12.575455 5.464423 32 H 2.099310 2.149225 6.308739 9.585612 1.081598 33 H 3.231160 2.146963 6.147779 12.257573 3.143788 34 H 3.198251 4.959852 1.940036 8.170486 4.321213 35 H 5.080251 6.138090 3.321386 10.944605 6.141166 36 H 6.850751 8.902060 3.348495 7.711351 8.151810 37 H 6.858305 9.078495 4.070725 5.633920 8.056214 38 H 8.050647 10.283129 5.833973 3.487421 9.077195 39 H 6.597218 8.623135 4.888284 3.493157 7.431655 40 H 5.087745 7.157458 2.517915 5.648651 6.159675 41 H 4.208780 4.508555 4.934874 10.726428 4.582087 42 H 7.160710 6.261823 8.283992 14.935697 7.167761 43 H 6.743660 6.137939 7.447231 14.707748 7.019595 44 H 3.253561 3.964677 4.090123 10.980794 4.115315 45 H 2.502576 4.182253 2.757489 9.223709 3.735547 46 H 5.619885 6.927973 2.987946 9.629834 6.637198 47 H 6.623552 7.908472 3.466873 10.530161 7.726160 48 H 6.082416 6.931899 4.177896 11.320046 6.979341 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369741 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876950 3.914955 2.558542 1.532841 0.000000 16 C 5.439767 2.965326 2.520032 1.502987 2.479412 17 C 7.200635 4.781526 4.814411 3.912116 4.671191 18 C 6.653073 4.379667 4.269477 3.668593 4.344505 19 C 10.345572 8.967807 8.932332 8.917769 9.256023 20 C 7.362027 5.360791 5.283603 4.931353 5.474616 21 C 8.355242 6.404951 6.529038 6.143695 6.764598 22 C 9.231580 7.485513 7.596232 7.341415 7.878843 23 C 9.227464 7.676949 7.631444 7.540366 7.927113 24 C 8.336107 6.830736 6.599252 6.595189 6.865333 25 C 7.360756 5.630789 5.342868 5.233296 5.556218 26 C 3.298542 2.513518 1.523521 2.534446 2.996439 27 C 3.697006 3.578311 2.531584 3.620625 3.664305 28 C 4.367178 4.718798 3.806458 4.768363 4.659542 29 C 4.692717 5.077796 4.349493 5.121801 5.099157 30 C 4.379336 4.391188 3.847978 4.419979 4.640404 31 C 3.689192 3.108520 2.562030 3.122545 3.617472 32 H 3.127793 4.450581 5.212159 6.616899 7.616005 33 H 1.081251 2.861440 3.567816 4.866342 5.897119 34 H 4.331502 2.644312 1.922164 2.491938 3.088020 35 H 4.919495 2.741593 2.168123 1.093890 2.155003 36 H 8.121480 5.739908 5.873736 4.948481 5.670683 37 H 8.602740 6.557195 6.819714 6.309604 7.042936 38 H 10.072332 8.348319 8.559064 8.273629 8.858608 39 H 8.581060 7.288032 6.941247 7.071709 7.207654 40 H 6.804813 5.139524 4.623149 4.606732 4.782841 41 H 3.967094 3.815766 2.721548 3.861044 3.816141 42 H 5.525348 6.125503 5.433292 6.173160 6.064321 43 H 5.038030 5.072266 4.697019 5.094321 5.353670 44 H 2.734475 1.091648 2.187361 2.820474 4.229289 45 H 3.303462 1.091639 2.176962 2.726908 4.170088 46 H 6.042045 4.213960 2.776878 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861903 4.238159 2.825156 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609112 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719916 3.027770 2.501815 3.716849 1.401822 22 C 5.975464 4.404756 3.772669 2.451533 2.423116 23 C 6.323230 5.204804 4.268666 1.429442 2.799762 24 C 5.539409 4.941114 3.761870 2.452637 2.423042 25 C 4.156102 3.761270 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755246 10.300162 6.765642 27 C 4.871231 7.236133 6.556592 10.540028 7.376693 28 C 6.125651 8.527965 7.909055 11.876570 8.756627 29 C 6.573433 8.982763 8.551637 12.922249 9.550057 30 C 5.866978 8.208799 7.960310 12.737006 9.094015 31 C 4.524784 6.846643 6.606912 11.493844 7.764303 32 H 6.732506 7.888348 6.999149 8.828239 7.084284 33 H 5.726785 7.628281 7.211463 11.266644 8.067326 34 H 2.451102 4.200378 3.185382 7.108878 3.792864 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603454 2.937841 37 H 4.826426 2.740222 2.728121 4.582708 2.161615 38 H 6.864517 5.069580 4.647754 2.671565 3.407098 39 H 6.181795 5.880675 4.631872 2.674021 3.406832 40 H 3.774979 4.030350 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280205 9.778158 6.913794 42 H 7.638220 10.049856 9.628576 13.940955 10.620975 43 H 6.510791 8.766363 8.659659 13.628459 9.868004 44 H 3.388304 5.143707 5.011410 9.887133 6.131584 45 H 2.546025 3.913080 3.528340 8.131806 4.476691 46 H 2.764301 4.797998 4.187327 8.566620 5.081702 47 H 2.690418 4.481692 4.391612 9.421603 5.574933 48 H 3.434131 5.704591 5.400962 10.235592 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037605 9.080608 9.038033 7.930053 6.717712 27 C 8.707733 9.617755 9.376161 8.155192 7.068175 28 C 10.090601 11.001343 10.736282 9.493932 8.430742 29 C 10.847259 11.857702 11.719386 10.531984 9.387506 30 C 10.325635 11.435623 11.459812 10.366920 9.134047 31 C 8.970783 10.104172 10.188847 9.147700 7.883543 32 H 7.856369 8.302406 8.032844 7.270351 6.765202 33 H 9.090432 10.050078 10.099606 9.188367 8.133975 34 H 5.120956 6.012351 5.856927 4.738824 3.549816 35 H 6.800451 8.070162 8.399507 7.541858 6.166778 36 H 2.929404 4.249294 5.271607 5.283648 4.287659 37 H 1.085257 2.133311 3.389056 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262541 9.057905 8.684970 7.412155 6.426438 42 H 11.924959 12.924547 12.757688 11.549897 10.427103 43 H 11.052812 12.215047 12.322643 11.275961 10.010491 44 H 7.097372 8.255536 8.567675 7.788483 6.551777 45 H 5.418715 6.521415 6.821678 6.100851 4.908226 46 H 6.437717 7.422975 7.300841 6.143240 4.914358 47 H 6.771923 7.925501 8.078717 7.113226 5.803305 48 H 7.827886 8.929390 8.929064 7.816121 6.534962 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649037 5.638974 6.474524 7.246103 7.254683 33 H 3.121878 3.604807 4.014627 4.035509 3.598848 34 H 3.194433 3.608131 4.993255 5.875259 5.633194 35 H 2.758630 4.036918 4.994001 5.048546 4.095296 36 H 7.295112 8.312032 9.598531 10.022269 9.203341 37 H 8.338240 9.149188 10.518471 11.161009 10.515045 38 H 10.059390 10.641813 12.027403 12.854209 12.386092 39 H 8.155141 8.195936 9.481281 10.612235 10.588781 40 H 5.896969 6.131455 7.471915 8.478023 8.316494 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974613 4.910839 4.965854 4.034611 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320574 3.653279 4.737896 5.443972 5.226270 47 H 4.006249 4.726049 5.640884 5.962970 5.409424 48 H 2.663626 3.188250 3.928241 4.239078 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506826 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951914 4.910485 0.000000 35 H 2.824021 7.117037 4.795810 3.492951 0.000000 36 H 7.843568 8.688660 8.556268 5.241772 5.201962 37 H 9.137505 8.315122 9.275473 5.649718 6.813035 38 H 11.038958 9.057790 10.896052 7.036257 8.940057 39 H 9.446131 7.324153 9.455338 5.024230 8.080813 40 H 7.124792 6.403467 7.536272 2.762045 5.623157 41 H 3.368415 5.283119 4.149012 3.165931 4.518272 42 H 3.389596 8.032569 4.802497 6.928983 6.056091 43 H 2.135099 8.047873 4.126003 6.554352 4.566538 44 H 2.794039 5.150831 2.702177 3.633599 2.572182 45 H 4.099029 4.582079 3.798094 2.546475 3.019064 46 H 4.247919 7.379903 6.214266 2.662284 3.061599 47 H 4.429270 8.570761 6.827301 3.900312 2.516919 48 H 3.068385 7.874472 5.718096 3.756738 2.475623 36 37 38 39 40 36 H 0.000000 37 H 2.309139 0.000000 38 H 4.710865 2.459146 0.000000 39 H 6.298206 4.957104 4.301407 0.000000 40 H 4.758656 4.297479 4.956860 2.475169 0.000000 41 H 8.213060 8.815042 10.103630 7.350880 5.444900 42 H 11.085364 12.244318 13.926240 11.589022 9.497591 43 H 9.711225 11.158593 13.134070 11.550428 9.235020 44 H 6.035336 7.109134 9.065118 8.302727 6.104935 45 H 4.819065 5.519213 7.341741 6.673081 4.592393 46 H 5.809606 6.874466 8.449167 6.369761 4.033484 47 H 5.372389 6.959662 8.856019 7.531691 5.145090 48 H 6.701136 8.108009 9.919666 8.081821 5.695782 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965281 4.514080 0.000000 45 H 4.563387 7.190071 6.074723 1.773866 0.000000 46 H 3.492357 6.400415 6.061838 4.762898 4.395575 47 H 4.894386 6.878354 5.989850 4.918716 4.817698 48 H 3.550535 5.137173 4.551634 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0215546662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= -0.000019 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000042 -0.000007 0.000013 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3248 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1331 706. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000119 -0.000001013 -0.000000807 2 9 -0.000000020 -0.000000208 -0.000000159 3 9 0.000000951 0.000001380 0.000000563 4 8 0.000000183 0.000000334 0.000000161 5 7 -0.000000337 0.000000159 0.000000258 6 7 -0.000000792 0.000000424 0.000001011 7 7 -0.000000950 0.000000639 0.000000883 8 7 0.000000119 -0.000000293 -0.000000221 9 7 -0.000000224 -0.000000091 0.000000094 10 6 -0.000000962 0.000000624 0.000001064 11 6 -0.000000814 0.000000882 0.000001069 12 6 -0.000000476 -0.000000135 0.000000223 13 6 0.000000107 0.000000049 0.000000008 14 6 0.000000259 -0.000000266 -0.000000389 15 6 0.000000829 -0.000000141 -0.000000601 16 6 0.000000116 -0.000000514 -0.000000512 17 6 -0.000000217 -0.000001177 -0.000000757 18 6 -0.000000094 -0.000000642 -0.000000502 19 6 -0.000000254 -0.000000232 -0.000000032 20 6 -0.000000164 -0.000000567 -0.000000351 21 6 -0.000000340 -0.000000704 -0.000000418 22 6 -0.000000470 -0.000000702 -0.000000308 23 6 -0.000000229 -0.000000268 -0.000000179 24 6 0.000000086 -0.000000034 -0.000000102 25 6 0.000000053 -0.000000302 -0.000000173 26 6 0.000000296 0.000000376 0.000000126 27 6 0.000000570 0.000000749 0.000000254 28 6 0.000000696 0.000000970 0.000000426 29 6 0.000000626 0.000000836 0.000000292 30 6 0.000000378 0.000000421 0.000000086 31 6 0.000000172 0.000000180 0.000000035 32 1 -0.000001000 0.000000843 0.000001283 33 1 -0.000000601 0.000000419 0.000000783 34 1 0.000000164 0.000000183 0.000000052 35 1 0.000000136 -0.000000519 -0.000000466 36 1 -0.000000362 -0.000001368 -0.000000879 37 1 -0.000000601 -0.000001107 -0.000000550 38 1 -0.000000653 -0.000000918 -0.000000360 39 1 0.000000257 0.000000264 0.000000072 40 1 0.000000321 0.000000069 -0.000000137 41 1 0.000000598 0.000000900 0.000000359 42 1 0.000000756 0.000001009 0.000000376 43 1 0.000000308 0.000000266 0.000000042 44 1 -0.000000533 -0.000000251 0.000000097 45 1 -0.000000551 -0.000000219 0.000000146 46 1 0.000000900 0.000000046 -0.000000437 47 1 0.000000905 -0.000000379 -0.000000895 48 1 0.000000977 0.000000027 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001380 RMS 0.000000562 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 0.000000040 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= -7.73D-11 DEPred=-8.07D-12 R= 9.58D+00 Trust test= 9.58D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-5.10841455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.855821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972966 6.685673 2 9 0 -2.018489 10.802728 2.800190 3 9 0 2.366574 9.395216 -0.054847 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115333 11.190450 5.099052 6 7 0 2.097017 10.918155 5.982101 7 7 0 2.730052 12.575643 4.579130 8 7 0 -0.484681 7.382122 6.489047 9 7 0 3.758511 4.215867 11.982161 10 6 0 3.039212 11.773538 5.629292 11 6 0 1.511148 12.175289 4.271201 12 6 0 -0.112705 10.433346 5.106644 13 6 0 -0.057031 9.194295 4.172751 14 6 0 -1.349038 8.335054 4.371638 15 6 0 -1.352173 7.108867 3.451824 16 6 0 -1.469124 7.889810 5.802130 17 6 0 -2.181894 7.279903 8.045554 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977800 4.698289 11.269393 20 6 0 0.125556 6.445499 8.681325 21 6 0 -0.111899 6.374184 10.061047 22 6 0 0.817382 5.800578 10.912230 23 6 0 2.015281 5.290113 10.393831 24 6 0 2.267860 5.364717 9.018329 25 6 0 1.329324 5.937640 8.175090 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173931 9.306747 1.963451 28 6 0 1.281480 9.742302 0.651785 29 6 0 0.308409 10.522353 0.047122 30 6 0 -0.810995 10.873872 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982967 11.823862 6.155264 33 1 0 0.886140 12.564626 3.479441 34 1 0 0.931539 8.013624 5.323169 35 1 0 -2.212458 8.963228 4.133947 36 1 0 -2.731946 7.071857 8.951962 37 1 0 -1.024017 6.787107 10.479758 38 1 0 0.627640 5.752012 11.979096 39 1 0 3.196198 4.971155 8.618311 40 1 0 1.519944 5.990342 7.109039 41 1 0 1.954613 8.701580 2.407150 42 1 0 0.428274 10.844592 -0.981050 43 1 0 -1.604696 11.481727 0.373491 44 1 0 -0.937380 11.088955 4.820666 45 1 0 -0.265809 10.108330 6.137469 46 1 0 -0.463407 6.500621 3.634178 47 1 0 -2.239517 6.496784 3.633177 48 1 0 -1.354681 7.415216 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430687 3.905885 5.599209 2.832128 0.000000 6 N 5.895805 5.203390 6.231913 3.088019 1.348193 7 N 7.617023 5.371825 5.632138 4.460021 2.190068 8 N 2.554162 5.259352 7.416520 2.774403 4.358382 9 N 9.345095 12.691299 13.177736 9.032532 10.149305 10 C 7.181373 5.875937 6.198249 4.045359 2.079052 11 C 6.595167 4.062774 5.212988 3.771585 1.346074 12 C 4.082156 3.014662 5.819410 2.420244 1.442685 13 C 4.030378 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841294 15 C 3.714197 3.809621 5.599394 2.948154 5.045915 16 C 1.736539 4.218831 7.161215 2.936510 4.250642 17 C 1.714008 6.320668 9.527834 4.987852 5.903047 18 C 2.541483 6.340433 8.785208 4.086974 5.318443 19 C 8.186117 11.573870 12.274898 7.997624 9.148226 20 C 3.980877 7.626934 9.489136 4.766859 6.027180 21 C 4.697982 8.715913 10.844390 6.089917 7.023099 22 C 6.071661 9.943283 11.644665 6.977585 7.933003 23 C 6.761598 10.213893 11.231659 6.782811 7.978632 24 C 6.292321 9.306450 9.928605 5.624374 7.115351 25 C 4.977392 7.985392 8.986801 4.485540 6.090962 26 C 5.255758 2.374225 3.622611 2.353469 3.021827 27 C 6.417351 3.623484 2.346008 2.642538 3.658383 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939849 5.159406 30 C 6.910543 2.342822 3.606040 4.791377 4.727197 31 C 5.590319 1.354131 4.064713 3.680789 3.696746 32 H 7.958653 6.951023 6.861234 4.774662 3.120917 33 H 6.794830 3.464468 4.972730 4.250358 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190021 35 H 2.837851 2.280415 6.220945 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827099 37 H 4.422244 8.722956 11.369972 6.590871 7.274493 38 H 6.770292 10.805742 12.693015 7.999790 8.783477 39 H 7.118045 9.749397 9.771605 5.811533 7.442769 40 H 4.918925 7.365172 7.976918 3.632634 5.589712 41 H 6.558010 4.511634 2.590805 2.242192 3.761011 42 H 8.860999 4.504017 2.591438 5.983624 6.128564 43 H 7.348245 2.553650 4.506439 5.760762 5.460249 44 H 4.157620 2.309339 6.128254 3.357542 2.073989 45 H 3.482604 3.832950 6.766295 2.730795 2.038834 46 H 4.209662 4.649940 5.476896 2.607620 5.160695 47 H 3.466770 4.391341 6.574079 3.932588 5.952672 48 H 4.608272 3.474728 4.879401 3.345548 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407458 6.399606 0.000000 9 N 9.147784 11.213762 7.629165 0.000000 10 C 1.320563 1.357126 5.695748 9.899229 0.000000 11 C 2.202454 1.319406 5.645939 11.307606 2.083457 12 C 2.425764 3.598468 3.370367 10.045700 3.464658 13 C 3.299298 4.400738 2.971882 10.016486 4.284942 14 C 4.597966 5.887667 2.477623 10.048623 5.715033 15 C 5.727991 6.915275 3.170478 10.356408 6.766445 16 C 4.681946 6.409823 1.303353 8.889253 5.953008 17 C 5.983628 8.011752 2.305145 7.757165 7.300071 18 C 5.197030 7.331409 1.377311 6.860092 6.498363 19 C 8.210844 10.337974 6.484091 1.162016 9.048407 20 C 5.583648 7.822408 2.460840 5.391210 6.796492 21 C 6.493442 8.751354 3.730159 4.830020 7.663092 22 C 7.220335 9.469317 4.874546 3.508034 8.277815 23 C 7.151567 9.348829 5.086615 2.591457 8.110738 24 C 6.331552 8.480423 4.247784 3.510869 7.290648 25 C 5.495824 7.678284 2.867034 4.833140 6.592610 26 C 4.047794 4.375076 4.429344 11.356323 4.673516 27 C 4.426993 4.466428 5.190009 11.531334 4.796115 28 C 5.519057 5.054723 6.539373 12.847357 5.656069 29 C 6.211260 5.533485 7.210301 13.932700 6.339035 30 C 5.947878 5.455637 6.688420 13.798169 6.246258 31 C 4.934771 4.898435 5.362025 12.575458 5.464410 32 H 2.099310 2.149225 6.308752 9.585651 1.081598 33 H 3.231160 2.146963 6.147783 12.257592 3.143787 34 H 3.198254 4.959865 1.940038 8.170490 4.321221 35 H 5.080255 6.138089 3.321387 10.944605 6.141168 36 H 6.850764 8.902064 3.348495 7.711344 8.151823 37 H 6.858231 9.078414 4.070713 5.633921 8.056138 38 H 8.050594 10.283073 5.833966 3.487421 9.077141 39 H 6.597318 8.623254 4.888292 3.493157 7.431776 40 H 5.087862 7.157583 2.517928 5.648651 6.159804 41 H 4.208771 4.508567 4.934877 10.726440 4.582082 42 H 7.160697 6.261815 8.283993 14.935706 7.167744 43 H 6.743648 6.137923 7.447229 14.707751 7.019578 44 H 3.253562 3.964674 4.090115 10.980790 4.115315 45 H 2.502579 4.182253 2.757485 9.223703 3.735549 46 H 5.619886 6.927988 2.987938 9.629824 6.637204 47 H 6.623555 7.908475 3.466881 10.530168 7.726162 48 H 6.082404 6.931893 4.177892 11.320038 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200633 4.781521 4.814410 3.912116 4.671193 18 C 6.653076 4.379661 4.269475 3.668593 4.344505 19 C 10.345592 8.967807 8.932334 8.917769 9.256021 20 C 7.362034 5.360787 5.283602 4.931353 5.474615 21 C 8.355203 6.404913 6.529017 6.143688 6.764604 22 C 9.231550 7.485481 7.596216 7.341409 7.878848 23 C 9.227481 7.676947 7.631445 7.540366 7.927110 24 C 8.336170 6.830766 6.599274 6.595194 6.865324 25 C 7.360820 5.630824 5.342892 5.233303 5.556207 26 C 3.298547 2.513518 1.523521 2.534445 2.996441 27 C 3.697020 3.578312 2.531584 3.620624 3.664305 28 C 4.367189 4.718799 3.806458 4.768362 4.659541 29 C 4.692720 5.077797 4.349494 5.121800 5.099158 30 C 4.379332 4.391189 3.847979 4.419978 4.640407 31 C 3.689187 3.108520 2.562030 3.122544 3.617475 32 H 3.127792 4.450581 5.212156 6.616901 7.616002 33 H 1.081251 2.861440 3.567827 4.866345 5.897128 34 H 4.331517 2.644312 1.922165 2.491939 3.088018 35 H 4.919493 2.741596 2.168124 1.093890 2.155003 36 H 8.121477 5.739905 5.873736 4.948482 5.670685 37 H 8.602660 6.557126 6.819674 6.309589 7.042945 38 H 10.072275 8.348270 8.559037 8.273620 8.858617 39 H 8.581160 7.288084 6.941283 7.071720 7.207640 40 H 6.804923 5.139593 4.623197 4.606745 4.782821 41 H 3.967115 3.815768 2.721549 3.861044 3.816139 42 H 5.525351 6.125504 5.433292 6.173158 6.064322 43 H 5.038021 5.072265 4.697019 5.094319 5.353672 44 H 2.734470 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042063 4.213962 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027774 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539411 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556594 10.540037 7.376697 28 C 6.125651 8.527965 7.909055 11.876580 8.756630 29 C 6.573432 8.982761 8.551637 12.922257 9.550059 30 C 5.866976 8.208795 7.960307 12.737010 9.094014 31 C 4.524782 6.846640 6.606909 11.493846 7.764301 32 H 6.732515 7.888364 6.999166 8.828277 7.084306 33 H 5.726784 7.628272 7.211461 11.266661 8.067329 34 H 2.451105 4.200380 3.185384 7.108882 3.792866 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213956 6.603447 2.937837 37 H 4.826415 2.740233 2.728119 4.582709 2.161615 38 H 6.864512 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280208 9.778170 6.913800 42 H 7.638218 10.049854 9.628576 13.940963 10.620976 43 H 6.510788 8.766358 8.659655 13.628462 9.868002 44 H 3.388296 5.143695 5.011398 9.887129 6.131574 45 H 2.546026 3.913077 3.528334 8.131801 4.476684 46 H 2.764296 4.797991 4.187319 8.566610 5.081693 47 H 2.690424 4.481703 4.391622 9.421611 5.574943 48 H 3.434131 5.704594 5.400961 10.235584 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037586 9.080593 9.038036 7.930075 6.717736 27 C 8.707718 9.617744 9.376168 8.155218 7.068202 28 C 10.090586 11.001332 10.736290 9.493959 8.430769 29 C 10.847242 11.857689 11.719391 10.532009 9.387530 30 C 10.325614 11.435607 11.459814 10.366941 9.134068 31 C 8.970761 10.104155 10.188848 9.147720 7.883564 32 H 7.856339 8.302386 8.032878 7.270440 6.765289 33 H 9.090390 10.050047 10.099619 9.188424 8.134032 34 H 5.120939 6.012338 5.856930 4.738847 3.549844 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929413 4.249298 5.271600 5.283635 4.287645 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394928 2.143868 1.084241 41 H 8.262529 9.057897 8.684980 7.412184 6.426468 42 H 11.924942 12.924534 12.757694 11.549921 10.427126 43 H 11.052790 12.215029 12.322643 11.275980 10.010511 44 H 7.097329 8.255499 8.567669 7.788507 6.551805 45 H 5.418671 6.521378 6.821672 6.100877 4.908258 46 H 6.437716 7.422973 7.300831 6.143222 4.914338 47 H 6.771949 7.925525 8.078725 7.113218 5.803295 48 H 7.827888 8.929390 8.929057 7.816109 6.534949 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649025 5.638959 6.474505 7.246082 7.254664 33 H 3.121893 3.604834 4.014654 4.035525 3.598852 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758629 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203338 37 H 8.338202 9.149156 10.518439 11.160973 10.515006 38 H 10.059365 10.641792 12.027382 12.854185 12.386065 39 H 8.155179 8.195980 9.481325 10.612276 10.588818 40 H 5.897015 6.131504 7.471961 8.478066 8.316534 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487517 5.711462 6.131351 5.425714 46 H 3.320586 3.653293 4.737910 5.443987 5.226284 47 H 4.006246 4.726045 5.640878 5.962963 5.409417 48 H 2.663620 3.188238 3.928231 4.239074 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951920 4.910501 0.000000 35 H 2.824019 7.117039 4.795806 3.492953 0.000000 36 H 7.843565 8.688679 8.556258 5.241774 5.201964 37 H 9.137465 8.315049 9.275391 5.649687 6.813018 38 H 11.038930 9.057738 10.895994 7.036236 8.940047 39 H 9.446166 7.324288 9.455430 5.024267 8.080825 40 H 7.124832 6.403603 7.536372 2.762105 5.623171 41 H 3.368415 5.283108 4.149045 3.165933 4.518271 42 H 3.389596 8.032546 4.802513 6.928985 6.056087 43 H 2.135099 8.047853 4.125998 6.554353 4.566535 44 H 2.794041 5.150831 2.702169 3.633597 2.572182 45 H 4.099030 4.582081 3.798090 2.546472 3.019073 46 H 4.247932 7.379907 6.214289 2.662282 3.061599 47 H 4.429265 8.570764 6.827304 3.900317 2.516913 48 H 3.068387 7.874456 5.718102 3.756727 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309170 0.000000 38 H 4.710876 2.459148 0.000000 39 H 6.298188 4.957104 4.301408 0.000000 40 H 4.758636 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815013 10.103612 7.350927 5.444953 42 H 11.085362 12.244283 13.926217 11.589064 9.497633 43 H 9.711221 11.158552 13.134041 11.550463 9.235058 44 H 6.035325 7.109059 9.065064 8.302774 6.104993 45 H 4.819064 5.519138 7.341687 6.673128 4.592460 46 H 5.809597 6.874470 8.449170 6.369738 4.033451 47 H 5.372399 6.959698 8.856051 7.531673 5.145060 48 H 6.701140 8.108013 9.919669 8.081804 5.695762 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459624 5.965285 4.514083 0.000000 45 H 4.563387 7.190072 6.074724 1.773867 0.000000 46 H 3.492369 6.400430 6.061851 4.762900 4.395575 47 H 4.894384 6.878346 5.989843 4.918711 4.817703 48 H 3.550518 5.137169 4.551640 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210825952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000038 0.000007 -0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2866 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000029 -0.000001133 -0.000000702 2 9 -0.000000094 -0.000000194 -0.000000153 3 9 0.000000886 0.000001398 0.000000607 4 8 0.000000336 0.000000459 -0.000000043 5 7 -0.000001178 0.000000236 0.000001038 6 7 -0.000000570 0.000000225 0.000000150 7 7 -0.000000612 0.000000720 0.000001443 8 7 0.000000053 -0.000000373 -0.000000560 9 7 -0.000000343 -0.000000130 0.000000012 10 6 -0.000000820 0.000001063 0.000001227 11 6 -0.000000614 0.000000124 0.000000579 12 6 -0.000000279 0.000000087 0.000000199 13 6 0.000000086 0.000000105 0.000000099 14 6 0.000000331 -0.000000297 -0.000000411 15 6 0.000000755 -0.000000174 -0.000000497 16 6 0.000000032 -0.000000507 -0.000000479 17 6 -0.000000304 -0.000001032 -0.000000771 18 6 -0.000000121 -0.000000664 -0.000000296 19 6 -0.000000146 -0.000000073 0.000000006 20 6 -0.000000087 -0.000000570 -0.000000407 21 6 -0.000000420 -0.000000831 -0.000000437 22 6 -0.000000427 -0.000000741 -0.000000340 23 6 -0.000000160 -0.000000411 -0.000000070 24 6 0.000000061 -0.000000037 0.000000000 25 6 0.000000032 -0.000000087 -0.000000208 26 6 0.000000322 0.000000298 0.000000122 27 6 0.000000498 0.000000759 0.000000378 28 6 0.000000752 0.000001028 0.000000238 29 6 0.000000646 0.000000769 0.000000346 30 6 0.000000363 0.000000398 0.000000175 31 6 0.000000259 0.000000240 -0.000000065 32 1 -0.000001061 0.000000859 0.000001266 33 1 -0.000000731 0.000000489 0.000000631 34 1 0.000000100 0.000000160 0.000000132 35 1 0.000000174 -0.000000438 -0.000000470 36 1 -0.000000371 -0.000001327 -0.000000894 37 1 -0.000000622 -0.000001138 -0.000000557 38 1 -0.000000657 -0.000000941 -0.000000372 39 1 0.000000276 0.000000285 0.000000070 40 1 0.000000342 0.000000062 -0.000000136 41 1 0.000000614 0.000000876 0.000000422 42 1 0.000000774 0.000001011 0.000000381 43 1 0.000000304 0.000000270 0.000000036 44 1 -0.000000581 -0.000000241 0.000000121 45 1 -0.000000575 -0.000000280 0.000000094 46 1 0.000000926 0.000000083 -0.000000496 47 1 0.000000924 -0.000000404 -0.000000867 48 1 0.000000957 0.000000016 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001443 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000063 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= 1.86D-11 DEPred=-2.86D-11 R=-6.53D-01 Trust test=-6.53D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.98225987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.350217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972964 6.685676 2 9 0 -2.018490 10.802733 2.800187 3 9 0 2.366570 9.395206 -0.054847 4 8 0 1.083372 8.432579 4.455566 5 7 0 1.115339 11.190445 5.099051 6 7 0 2.097018 10.918147 5.982105 7 7 0 2.730072 12.575623 4.579130 8 7 0 -0.484685 7.382128 6.489050 9 7 0 3.758521 4.215878 11.982157 10 6 0 3.039220 11.773524 5.629299 11 6 0 1.511168 12.175272 4.271193 12 6 0 -0.112703 10.433350 5.106642 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349044 8.335060 4.371641 15 6 0 -1.352186 7.108873 3.451827 16 6 0 -1.469128 7.889816 5.802133 17 6 0 -2.181898 7.279899 8.045555 18 6 0 -0.861543 7.036550 7.767932 19 6 0 2.977808 4.698300 11.269390 20 6 0 0.125555 6.445502 8.681325 21 6 0 -0.111915 6.374151 10.061043 22 6 0 0.817369 5.800548 10.912225 23 6 0 2.015287 5.290121 10.393830 24 6 0 2.267880 5.364761 9.018332 25 6 0 1.329341 5.937681 8.175094 26 6 0 0.056483 9.651383 2.723854 27 6 0 1.173926 9.306742 1.963451 28 6 0 1.281477 9.742295 0.651784 29 6 0 0.308408 10.522347 0.047120 30 6 0 -0.810995 10.873871 0.793770 31 6 0 -0.916157 10.437339 2.103752 32 1 0 3.982972 11.823846 6.155277 33 1 0 0.886168 12.564608 3.479426 34 1 0 0.931533 8.013625 5.323169 35 1 0 -2.212462 8.963238 4.133952 36 1 0 -2.731951 7.071853 8.951963 37 1 0 -1.024048 6.787042 10.479753 38 1 0 0.627615 5.751952 11.979088 39 1 0 3.196232 4.971230 8.618317 40 1 0 1.519973 5.990409 7.109047 41 1 0 1.954607 8.701574 2.407151 42 1 0 0.428274 10.844585 -0.981052 43 1 0 -1.604694 11.481728 0.373488 44 1 0 -0.937375 11.088963 4.820662 45 1 0 -0.265811 10.108335 6.137467 46 1 0 -0.463420 6.500626 3.634176 47 1 0 -2.239529 6.496791 3.633185 48 1 0 -1.354699 7.415222 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430695 3.905891 5.599209 2.832123 0.000000 6 N 5.895806 5.203396 6.231918 3.088017 1.348193 7 N 7.617031 5.371835 5.632134 4.460012 2.190068 8 N 2.554161 5.259354 7.416517 2.774402 4.358377 9 N 9.345096 12.691299 13.177725 9.032528 10.149293 10 C 7.181376 5.875946 6.198256 4.045356 2.079053 11 C 6.595178 4.062784 5.212975 3.771572 1.346074 12 C 4.082165 3.014664 5.819408 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714191 3.809619 5.599396 2.948157 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320675 9.527833 4.987853 5.903052 18 C 2.541483 6.340437 8.785206 4.086974 5.318442 19 C 8.186119 11.573871 12.274888 7.997620 9.148214 20 C 3.980877 7.626937 9.489131 4.766857 6.027175 21 C 4.697981 8.715928 10.844395 6.089927 7.023119 22 C 6.071661 9.943295 11.644667 6.977592 7.933018 23 C 6.761599 10.213895 11.231651 6.782808 7.978622 24 C 6.292323 9.306440 9.928586 5.624358 7.115315 25 C 4.977394 7.985382 8.986783 4.485522 6.090925 26 C 5.255761 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642536 3.658382 28 C 7.585749 4.077983 1.340607 4.027823 4.680056 29 C 7.827125 3.615584 2.348804 4.939847 5.159409 30 C 6.910549 2.342822 3.606040 4.791376 4.727201 31 C 5.590325 1.354131 4.064713 3.680789 3.696750 32 H 7.958654 6.951032 6.861246 4.774661 3.120918 33 H 6.794846 3.464478 4.972705 4.250342 2.136359 34 H 4.125040 4.779874 5.735081 0.975353 3.190016 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229995 10.607333 6.051929 6.827105 37 H 4.422243 8.722983 11.369987 6.590891 7.274537 38 H 6.770292 10.805761 12.693024 7.999804 8.783506 39 H 7.118048 9.749379 9.771575 5.811507 7.442714 40 H 4.918929 7.365151 7.976888 3.632599 5.589650 41 H 6.558009 4.511634 2.590806 2.242189 3.761008 42 H 8.861003 4.504017 2.591438 5.983623 6.128567 43 H 7.348253 2.553651 4.506439 5.760761 5.460255 44 H 4.157636 2.309341 6.128250 3.357542 2.073990 45 H 3.482612 3.832950 6.766294 2.730796 2.038834 46 H 4.209658 4.649936 5.476891 2.607621 5.160692 47 H 3.466760 4.391342 6.574082 3.932589 5.952671 48 H 4.608266 3.474723 4.879406 3.345553 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407449 6.399597 0.000000 9 N 9.147766 11.213735 7.629165 0.000000 10 C 1.320563 1.357126 5.695738 9.899203 0.000000 11 C 2.202454 1.319406 5.645932 11.307587 2.083457 12 C 2.425764 3.598469 3.370367 10.045698 3.464658 13 C 3.299298 4.400736 2.971881 10.016484 4.284943 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727991 6.915273 3.170480 10.356412 6.766446 16 C 4.681942 6.409821 1.303353 8.889253 5.953005 17 C 5.983627 8.011756 2.305145 7.757167 7.300070 18 C 5.197024 7.331404 1.377311 6.860093 6.498355 19 C 8.210826 10.337948 6.484092 1.162016 9.048380 20 C 5.583637 7.822397 2.460840 5.391211 6.796479 21 C 6.493460 8.751372 3.730163 4.830020 7.663109 22 C 7.220347 9.469328 4.874548 3.508034 8.277824 23 C 7.151550 9.348807 5.086616 2.591456 8.110715 24 C 6.331506 8.480370 4.247782 3.510869 7.290594 25 C 5.495777 7.678234 2.867030 4.833140 6.592558 26 C 4.047799 4.375077 4.429343 11.356319 4.673522 27 C 4.426998 4.466425 5.190007 11.531327 4.796121 28 C 5.519063 5.054722 6.539372 12.847349 5.656076 29 C 6.211266 5.533489 7.210300 13.932693 6.339045 30 C 5.947884 5.455646 6.688420 13.798165 6.246269 31 C 4.934777 4.898442 5.362025 12.575455 5.464419 32 H 2.099310 2.149225 6.308741 9.585618 1.081598 33 H 3.231160 2.146964 6.147778 12.257575 3.143788 34 H 3.198249 4.959855 1.940036 8.170487 4.321215 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850764 8.902070 3.348495 7.711348 8.151823 37 H 6.858274 9.078460 4.070719 5.633920 8.056181 38 H 8.050622 10.283102 5.833970 3.487421 9.077168 39 H 6.597250 8.623174 4.888288 3.493157 7.431695 40 H 5.087787 7.157504 2.517922 5.648651 6.159722 41 H 4.208773 4.508558 4.934873 10.726431 4.582084 42 H 7.160703 6.261820 8.283992 14.935699 7.167754 43 H 6.743655 6.137934 7.447230 14.707748 7.019589 44 H 3.253562 3.964677 4.090118 10.980790 4.115316 45 H 2.502577 4.182253 2.757485 9.223704 3.735548 46 H 5.619885 6.927981 2.987943 9.629831 6.637202 47 H 6.623553 7.908473 3.466881 10.530171 7.726162 48 H 6.082408 6.931894 4.177895 11.320043 6.979334 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520032 1.502987 2.479412 17 C 7.200640 4.781530 4.814413 3.912116 4.671189 18 C 6.653075 4.379666 4.269477 3.668593 4.344504 19 C 10.345574 8.967804 8.932331 8.917769 9.256025 20 C 7.362028 5.360789 5.283602 4.931353 5.474616 21 C 8.355224 6.404935 6.529029 6.143692 6.764601 22 C 9.231564 7.485498 7.596225 7.341412 7.878846 23 C 9.227466 7.676946 7.631443 7.540367 7.927114 24 C 8.336126 6.830746 6.599260 6.595191 6.865332 25 C 7.360778 5.630802 5.342877 5.233300 5.556215 26 C 3.298542 2.513518 1.523521 2.534446 2.996440 27 C 3.697008 3.578311 2.531584 3.620624 3.664305 28 C 4.367179 4.718798 3.806458 4.768363 4.659542 29 C 4.692716 5.077796 4.349493 5.121801 5.099158 30 C 4.379333 4.391189 3.847979 4.419980 4.640406 31 C 3.689189 3.108520 2.562031 3.122545 3.617473 32 H 3.127793 4.450581 5.212158 6.616900 7.616004 33 H 1.081251 2.861440 3.567819 4.866343 5.897121 34 H 4.331505 2.644311 1.922164 2.491938 3.088020 35 H 4.919494 2.741595 2.168124 1.093890 2.155004 36 H 8.121487 5.739914 5.873739 4.948482 5.670680 37 H 8.602707 6.557167 6.819697 6.309597 7.042939 38 H 10.072306 8.348297 8.559052 8.273625 8.858612 39 H 8.581093 7.288050 6.941261 7.071714 7.207652 40 H 6.804853 5.139550 4.623168 4.606738 4.782836 41 H 3.967098 3.815766 2.721548 3.861044 3.816140 42 H 5.525347 6.125503 5.433292 6.173159 6.064322 43 H 5.038027 5.072266 4.697019 5.094321 5.353671 44 H 2.734474 1.091648 2.187360 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042053 4.213962 2.776882 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238157 2.825152 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609110 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423041 25 C 4.156104 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241377 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556592 10.540030 7.376693 28 C 6.125651 8.527966 7.909055 11.876572 8.756627 29 C 6.573433 8.982764 8.551637 12.922250 9.550057 30 C 5.866978 8.208800 7.960309 12.737006 9.094015 31 C 4.524784 6.846645 6.606912 11.493844 7.764302 32 H 6.732510 7.888360 6.999155 8.828244 7.084290 33 H 5.726786 7.628284 7.211463 11.266645 8.067326 34 H 2.451104 4.200380 3.185383 7.108879 3.792864 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603452 2.937840 37 H 4.826421 2.740228 2.728120 4.582708 2.161615 38 H 6.864515 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880672 4.631872 2.674021 3.406832 40 H 3.774983 4.030345 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280205 9.778160 6.913794 42 H 7.638219 10.049856 9.628576 13.940956 10.620974 43 H 6.510791 8.766364 8.659658 13.628459 9.868004 44 H 3.388302 5.143709 5.011407 9.887129 6.131580 45 H 2.546026 3.913086 3.528339 8.131801 4.476688 46 H 2.764296 4.797989 4.187321 8.566616 5.081697 47 H 2.690422 4.481694 4.391619 9.421613 5.574941 48 H 3.434131 5.704590 5.400961 10.235589 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037596 9.080601 9.038034 7.930061 6.717721 27 C 8.707725 9.617749 9.376162 8.155201 7.068185 28 C 10.090594 11.001337 10.736283 9.493941 8.430752 29 C 10.847251 11.857695 11.719387 10.531993 9.387515 30 C 10.325626 11.435616 11.459812 10.366928 9.134055 31 C 8.970774 10.104165 10.188847 9.147708 7.883551 32 H 7.856353 8.302392 8.032849 7.270378 6.765231 33 H 9.090414 10.050062 10.099607 9.188385 8.133995 34 H 5.120948 6.012345 5.856927 4.738832 3.549827 35 H 6.800447 8.070159 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271605 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262534 9.057900 8.684972 7.412164 6.426448 42 H 11.924951 12.924541 12.757689 11.549905 10.427111 43 H 11.052803 12.215039 12.322642 11.275968 10.010499 44 H 7.097354 8.255520 8.567670 7.788490 6.551787 45 H 5.418696 6.521398 6.821673 6.100859 4.908237 46 H 6.437715 7.422973 7.300837 6.143234 4.914350 47 H 6.771938 7.925516 8.078727 7.113230 5.803307 48 H 7.827886 8.929390 8.929062 7.816117 6.534957 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649033 5.638968 6.474516 7.246095 7.254677 33 H 3.121882 3.604813 4.014633 4.035512 3.598848 34 H 3.194433 3.608131 4.993255 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048545 4.095296 36 H 7.295114 8.312034 9.598533 10.022271 9.203343 37 H 8.338224 9.149174 10.518457 11.160993 10.515029 38 H 10.059379 10.641803 12.027393 12.854198 12.386080 39 H 8.155155 8.195952 9.481297 10.612250 10.588795 40 H 5.896987 6.131474 7.471932 8.478040 8.316510 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320581 3.653288 4.737905 5.443981 5.226279 47 H 4.006247 4.726047 5.640881 5.962965 5.409420 48 H 2.663621 3.188243 3.928235 4.239075 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506821 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951915 4.910488 0.000000 35 H 2.824021 7.117038 4.795809 3.492951 0.000000 36 H 7.843570 8.688675 8.556273 5.241774 5.201964 37 H 9.137489 8.315090 9.275440 5.649704 6.813028 38 H 11.038946 9.057763 10.896026 7.036248 8.940053 39 H 9.446145 7.324197 9.455369 5.024244 8.080819 40 H 7.124808 6.403516 7.536309 2.762069 5.623164 41 H 3.368415 5.283114 4.149020 3.165930 4.518272 42 H 3.389596 8.032560 4.802500 6.928983 6.056090 43 H 2.135099 8.047866 4.126000 6.554352 4.566538 44 H 2.794040 5.150831 2.702175 3.633598 2.572182 45 H 4.099030 4.582079 3.798093 2.546473 3.019067 46 H 4.247927 7.379907 6.214275 2.662284 3.061599 47 H 4.429267 8.570763 6.827301 3.900317 2.516915 48 H 3.068385 7.874464 5.718095 3.756732 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309155 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298198 4.957104 4.301407 0.000000 40 H 4.758647 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815028 10.103620 7.350897 5.444919 42 H 11.085365 12.244303 13.926229 11.589037 9.497607 43 H 9.711227 11.158577 13.134058 11.550441 9.235036 44 H 6.035340 7.109104 9.065094 8.302743 6.104958 45 H 4.819072 5.519182 7.341718 6.673096 4.592419 46 H 5.809595 6.874464 8.449167 6.369754 4.033472 47 H 5.372389 6.959679 8.856037 7.531692 5.145085 48 H 6.701135 8.108010 9.919667 8.081815 5.695774 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965283 4.514082 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492365 6.400424 6.061846 4.762900 4.395575 47 H 4.894385 6.878349 5.989845 4.918714 4.817701 48 H 3.550525 5.137171 4.551637 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213808566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000017 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2577 463. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000169 -0.000001024 -0.000000845 2 9 0.000000003 -0.000000222 -0.000000157 3 9 0.000000956 0.000001379 0.000000559 4 8 0.000000160 0.000000247 0.000000269 5 7 -0.000000149 0.000000137 0.000000116 6 7 -0.000000871 0.000000559 0.000001298 7 7 -0.000001063 0.000000599 0.000000771 8 7 0.000000129 -0.000000367 -0.000000214 9 7 -0.000000188 -0.000000074 0.000000116 10 6 -0.000000981 0.000000454 0.000000980 11 6 -0.000000875 0.000001051 0.000001108 12 6 -0.000000465 -0.000000192 0.000000175 13 6 0.000000083 0.000000067 -0.000000002 14 6 0.000000288 -0.000000246 -0.000000384 15 6 0.000000829 -0.000000140 -0.000000603 16 6 0.000000066 -0.000000529 -0.000000497 17 6 -0.000000131 -0.000001068 -0.000000726 18 6 -0.000000110 -0.000000705 -0.000000536 19 6 -0.000000329 -0.000000259 -0.000000078 20 6 -0.000000181 -0.000000528 -0.000000367 21 6 -0.000000400 -0.000000817 -0.000000399 22 6 -0.000000441 -0.000000682 -0.000000309 23 6 -0.000000205 -0.000000253 -0.000000184 24 6 0.000000056 -0.000000034 -0.000000108 25 6 0.000000180 -0.000000228 -0.000000145 26 6 0.000000295 0.000000390 0.000000090 27 6 0.000000574 0.000000748 0.000000249 28 6 0.000000710 0.000000946 0.000000458 29 6 0.000000610 0.000000862 0.000000284 30 6 0.000000375 0.000000421 0.000000091 31 6 0.000000157 0.000000166 0.000000056 32 1 -0.000000978 0.000000841 0.000001305 33 1 -0.000000577 0.000000420 0.000000825 34 1 0.000000201 0.000000213 -0.000000017 35 1 0.000000163 -0.000000506 -0.000000473 36 1 -0.000000356 -0.000001356 -0.000000849 37 1 -0.000000616 -0.000001101 -0.000000554 38 1 -0.000000663 -0.000000904 -0.000000360 39 1 0.000000241 0.000000263 0.000000064 40 1 0.000000300 0.000000054 -0.000000145 41 1 0.000000589 0.000000911 0.000000347 42 1 0.000000756 0.000001012 0.000000367 43 1 0.000000305 0.000000266 0.000000041 44 1 -0.000000497 -0.000000238 0.000000103 45 1 -0.000000567 -0.000000235 0.000000145 46 1 0.000000913 0.000000060 -0.000000477 47 1 0.000000918 -0.000000381 -0.000000855 48 1 0.000000955 0.000000022 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000058 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -1.36D-11 DEPred=-1.35D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-6.85215709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14352 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00363 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00001 0.00001 -0.00517 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-0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.663601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972966 6.685673 2 9 0 -2.018490 10.802727 2.800189 3 9 0 2.366576 9.395218 -0.054846 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115332 11.190450 5.099052 6 7 0 2.097016 10.918155 5.982101 7 7 0 2.730051 12.575643 4.579131 8 7 0 -0.484681 7.382121 6.489047 9 7 0 3.758511 4.215865 11.982160 10 6 0 3.039211 11.773538 5.629292 11 6 0 1.511146 12.175290 4.271202 12 6 0 -0.112705 10.433346 5.106644 13 6 0 -0.057032 9.194295 4.172751 14 6 0 -1.349038 8.335054 4.371638 15 6 0 -1.352172 7.108866 3.451825 16 6 0 -1.469124 7.889810 5.802130 17 6 0 -2.181894 7.279903 8.045554 18 6 0 -0.861540 7.036549 7.767930 19 6 0 2.977800 4.698288 11.269392 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111898 6.374187 10.061047 22 6 0 0.817383 5.800581 10.912230 23 6 0 2.015281 5.290112 10.393831 24 6 0 2.267858 5.364713 9.018328 25 6 0 1.329323 5.937637 8.175089 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173931 9.306747 1.963451 28 6 0 1.281481 9.742303 0.651786 29 6 0 0.308410 10.522353 0.047122 30 6 0 -0.810995 10.873871 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982967 11.823861 6.155264 33 1 0 0.886138 12.564629 3.479443 34 1 0 0.931539 8.013624 5.323169 35 1 0 -2.212459 8.963227 4.133946 36 1 0 -2.731946 7.071859 8.951963 37 1 0 -1.024014 6.787113 10.479759 38 1 0 0.627643 5.752017 11.979097 39 1 0 3.196196 4.971149 8.618310 40 1 0 1.519942 5.990337 7.109038 41 1 0 1.954614 8.701582 2.407151 42 1 0 0.428275 10.844593 -0.981049 43 1 0 -1.604696 11.481726 0.373490 44 1 0 -0.937381 11.088954 4.820665 45 1 0 -0.265810 10.108330 6.137468 46 1 0 -0.463407 6.500619 3.634180 47 1 0 -2.239517 6.496783 3.633177 48 1 0 -1.354678 7.415214 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240219 4.787180 0.000000 5 N 5.430687 3.905886 5.599209 2.832128 0.000000 6 N 5.895803 5.203391 6.231912 3.088018 1.348193 7 N 7.617022 5.371826 5.632137 4.460021 2.190068 8 N 2.554162 5.259352 7.416520 2.774403 4.358382 9 N 9.345095 12.691300 13.177735 9.032532 10.149306 10 C 7.181372 5.875937 6.198247 4.045358 2.079052 11 C 6.595166 4.062776 5.212989 3.771586 1.346074 12 C 4.082155 3.014663 5.819409 2.420244 1.442685 13 C 4.030378 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841294 15 C 3.714197 3.809622 5.599396 2.948154 5.045916 16 C 1.736539 4.218831 7.161216 2.936510 4.250642 17 C 1.714008 6.320668 9.527834 4.987852 5.903046 18 C 2.541483 6.340433 8.785208 4.086974 5.318443 19 C 8.186117 11.573871 12.274898 7.997624 9.148226 20 C 3.980877 7.626934 9.489135 4.766858 6.027179 21 C 4.697982 8.715912 10.844388 6.089916 7.023096 22 C 6.071661 9.943282 11.644663 6.977584 7.933001 23 C 6.761598 10.213894 11.231658 6.782811 7.978632 24 C 6.292321 9.306451 9.928605 5.624375 7.115353 25 C 4.977392 7.985393 8.986801 4.485541 6.090964 26 C 5.255758 2.374225 3.622611 2.353469 3.021827 27 C 6.417352 3.623484 2.346008 2.642538 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939849 5.159406 30 C 6.910543 2.342822 3.606040 4.791377 4.727198 31 C 5.590319 1.354131 4.064713 3.680789 3.696746 32 H 7.958652 6.951024 6.861231 4.774661 3.120917 33 H 6.794829 3.464469 4.972732 4.250359 2.136359 34 H 4.125039 4.779874 5.735083 0.975353 3.190021 35 H 2.837852 2.280415 6.220945 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827098 37 H 4.422244 8.722955 11.369970 6.590869 7.274489 38 H 6.770292 10.805742 12.693013 7.999789 8.783474 39 H 7.118045 9.749399 9.771606 5.811534 7.442773 40 H 4.918925 7.365173 7.976919 3.632637 5.589717 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860999 4.504017 2.591438 5.983624 6.128564 43 H 7.348246 2.553650 4.506439 5.760762 5.460250 44 H 4.157620 2.309339 6.128252 3.357542 2.073989 45 H 3.482603 3.832950 6.766295 2.730795 2.038835 46 H 4.209662 4.649942 5.476899 2.607621 5.160696 47 H 3.466772 4.391340 6.574080 3.932588 5.952672 48 H 4.608274 3.474729 4.879401 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407458 6.399606 0.000000 9 N 9.147784 11.213762 7.629165 0.000000 10 C 1.320563 1.357126 5.695747 9.899229 0.000000 11 C 2.202455 1.319406 5.645939 11.307606 2.083457 12 C 2.425764 3.598468 3.370367 10.045701 3.464658 13 C 3.299297 4.400738 2.971882 10.016486 4.284942 14 C 4.597966 5.887667 2.477622 10.048622 5.715032 15 C 5.727991 6.915274 3.170478 10.356407 6.766445 16 C 4.681946 6.409823 1.303353 8.889253 5.953008 17 C 5.983626 8.011751 2.305145 7.757165 7.300070 18 C 5.197029 7.331408 1.377311 6.860092 6.498362 19 C 8.210845 10.337974 6.484091 1.162016 9.048406 20 C 5.583647 7.822407 2.460840 5.391210 6.796491 21 C 6.493439 8.751351 3.730159 4.830020 7.663089 22 C 7.220332 9.469314 4.874546 3.508034 8.277812 23 C 7.151566 9.348828 5.086615 2.591456 8.110738 24 C 6.331554 8.480425 4.247784 3.510869 7.290650 25 C 5.495826 7.678286 2.867034 4.833140 6.592612 26 C 4.047794 4.375075 4.429344 11.356323 4.673515 27 C 4.426992 4.466427 5.190009 11.531334 4.796114 28 C 5.519056 5.054722 6.539374 12.847357 5.656067 29 C 6.211259 5.533484 7.210301 13.932699 6.339034 30 C 5.947878 5.455637 6.688420 13.798169 6.246258 31 C 4.934771 4.898435 5.362025 12.575458 5.464410 32 H 2.099310 2.149225 6.308752 9.585651 1.081598 33 H 3.231161 2.146963 6.147784 12.257593 3.143788 34 H 3.198254 4.959865 1.940038 8.170490 4.321220 35 H 5.080255 6.138089 3.321387 10.944605 6.141168 36 H 6.850763 8.902063 3.348495 7.711344 8.151821 37 H 6.858226 9.078408 4.070712 5.633921 8.056132 38 H 8.050590 10.283069 5.833966 3.487421 9.077136 39 H 6.597323 8.623258 4.888292 3.493156 7.431781 40 H 5.087867 7.157588 2.517929 5.648651 6.159809 41 H 4.208770 4.508565 4.934877 10.726439 4.582080 42 H 7.160696 6.261814 8.283993 14.935705 7.167743 43 H 6.743649 6.137923 7.447229 14.707751 7.019578 44 H 3.253563 3.964674 4.090116 10.980791 4.115315 45 H 2.502579 4.182253 2.757485 9.223704 3.735549 46 H 5.619886 6.927989 2.987937 9.629822 6.637204 47 H 6.623555 7.908475 3.466881 10.530168 7.726162 48 H 6.082403 6.931892 4.177891 11.320035 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200631 4.781520 4.814410 3.912116 4.671193 18 C 6.653075 4.379661 4.269475 3.668593 4.344504 19 C 10.345593 8.967808 8.932334 8.917769 9.256020 20 C 7.362034 5.360787 5.283602 4.931353 5.474614 21 C 8.355200 6.404911 6.529016 6.143687 6.764603 22 C 9.231548 7.485480 7.596215 7.341409 7.878847 23 C 9.227481 7.676948 7.631445 7.540366 7.927109 24 C 8.336173 6.830768 6.599274 6.595194 6.865322 25 C 7.360822 5.630826 5.342893 5.233303 5.556206 26 C 3.298548 2.513518 1.523521 2.534446 2.996441 27 C 3.697021 3.578312 2.531584 3.620625 3.664306 28 C 4.367190 4.718798 3.806458 4.768362 4.659543 29 C 4.692721 5.077796 4.349494 5.121801 5.099159 30 C 4.379333 4.391189 3.847979 4.419979 4.640408 31 C 3.689188 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212156 6.616900 7.616001 33 H 1.081251 2.861439 3.567828 4.866346 5.897130 34 H 4.331518 2.644312 1.922165 2.491939 3.088018 35 H 4.919494 2.741597 2.168124 1.093890 2.155003 36 H 8.121476 5.739904 5.873736 4.948482 5.670685 37 H 8.602655 6.557123 6.819672 6.309588 7.042945 38 H 10.072272 8.348268 8.559036 8.273620 8.858616 39 H 8.581164 7.288087 6.941285 7.071720 7.207638 40 H 6.804928 5.139596 4.623199 4.606745 4.782819 41 H 3.967116 3.815767 2.721549 3.861045 3.816139 42 H 5.525352 6.125503 5.433292 6.173159 6.064324 43 H 5.038022 5.072266 4.697019 5.094320 5.353673 44 H 2.734469 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042066 4.213963 2.776885 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556594 10.540036 7.376696 28 C 6.125651 8.527965 7.909056 11.876580 8.756630 29 C 6.573433 8.982761 8.551637 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737010 9.094014 31 C 4.524782 6.846640 6.606909 11.493846 7.764301 32 H 6.732515 7.888362 6.999164 8.828276 7.084305 33 H 5.726785 7.628271 7.211461 11.266662 8.067329 34 H 2.451105 4.200380 3.185383 7.108882 3.792866 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826415 2.740234 2.728118 4.582709 2.161615 38 H 6.864511 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778169 6.913799 42 H 7.638219 10.049854 9.628576 13.940963 10.620976 43 H 6.510789 8.766358 8.659655 13.628462 9.868002 44 H 3.388296 5.143695 5.011399 9.887130 6.131574 45 H 2.546026 3.913076 3.528334 8.131802 4.476684 46 H 2.764295 4.797990 4.187317 8.566607 5.081691 47 H 2.690425 4.481704 4.391623 9.421611 5.574943 48 H 3.434131 5.704595 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037585 9.080592 9.038036 7.930076 6.717737 27 C 8.707716 9.617743 9.376168 8.155219 7.068203 28 C 10.090585 11.001331 10.736289 9.493959 8.430769 29 C 10.847241 11.857688 11.719391 10.532009 9.387530 30 C 10.325613 11.435607 11.459814 10.366942 9.134069 31 C 8.970760 10.104154 10.188848 9.147721 7.883565 32 H 7.856335 8.302382 8.032877 7.270442 6.765290 33 H 9.090388 10.050045 10.099619 9.188426 8.134035 34 H 5.120938 6.012337 5.856930 4.738848 3.549845 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143868 1.084241 41 H 8.262528 9.057896 8.684979 7.412184 6.426468 42 H 11.924941 12.924533 12.757693 11.549922 10.427127 43 H 11.052790 12.215029 12.322644 11.275981 10.010511 44 H 7.097328 8.255499 8.567669 7.788509 6.551807 45 H 5.418670 6.521377 6.821673 6.100879 4.908261 46 H 6.437714 7.422971 7.300829 6.143219 4.914335 47 H 6.771950 7.925526 8.078725 7.113218 5.803295 48 H 7.827887 8.929389 8.929055 7.816106 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649024 5.638957 6.474502 7.246081 7.254664 33 H 3.121895 3.604837 4.014657 4.035528 3.598854 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758629 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203339 37 H 8.338200 9.149154 10.518437 11.160971 10.515005 38 H 10.059364 10.641790 12.027380 12.854184 12.386064 39 H 8.155181 8.195981 9.481326 10.612277 10.588820 40 H 5.897016 6.131506 7.471962 8.478068 8.316536 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320588 3.653296 4.737914 5.443990 5.226287 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188238 3.928231 4.239075 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951919 4.910502 0.000000 35 H 2.824019 7.117039 4.795807 3.492953 0.000000 36 H 7.843565 8.688677 8.556257 5.241774 5.201964 37 H 9.137463 8.315043 9.275386 5.649685 6.813018 38 H 11.038929 9.057733 10.895991 7.036235 8.940047 39 H 9.446168 7.324293 9.455435 5.024268 8.080826 40 H 7.124834 6.403607 7.536377 2.762107 5.623172 41 H 3.368415 5.283105 4.149047 3.165933 4.518271 42 H 3.389596 8.032544 4.802516 6.928985 6.056087 43 H 2.135099 8.047853 4.126000 6.554353 4.566535 44 H 2.794040 5.150831 2.702168 3.633597 2.572182 45 H 4.099030 4.582082 3.798090 2.546473 3.019073 46 H 4.247934 7.379906 6.214293 2.662282 3.061599 47 H 4.429265 8.570763 6.827305 3.900317 2.516912 48 H 3.068388 7.874454 5.718105 3.756726 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309171 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815011 10.103610 7.350928 5.444955 42 H 11.085362 12.244281 13.926215 11.589065 9.497634 43 H 9.711221 11.158551 13.134040 11.550464 9.235060 44 H 6.035325 7.109057 9.065062 8.302777 6.104997 45 H 4.819062 5.519134 7.341686 6.673132 4.592464 46 H 5.809596 6.874468 8.449168 6.369735 4.033447 47 H 5.372401 6.959700 8.856053 7.531672 5.145059 48 H 6.701141 8.108013 9.919668 8.081801 5.695759 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514082 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492372 6.400434 6.061854 4.762900 4.395575 47 H 4.894385 6.878346 5.989842 4.918711 4.817703 48 H 3.550517 5.137170 4.551641 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210748244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000019 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3095 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1615 1398. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000055 -0.000001095 -0.000000752 2 9 -0.000000050 -0.000000211 -0.000000161 3 9 0.000000930 0.000001383 0.000000575 4 8 0.000000314 0.000000459 0.000000002 5 7 -0.000001130 0.000000527 0.000001109 6 7 -0.000000559 0.000000121 0.000000095 7 7 -0.000000825 0.000001043 0.000001463 8 7 0.000000027 -0.000000382 -0.000000474 9 7 -0.000000293 -0.000000152 0.000000057 10 6 -0.000000822 0.000000856 0.000001266 11 6 -0.000000474 -0.000000191 0.000000393 12 6 -0.000000399 0.000000093 0.000000251 13 6 0.000000105 0.000000116 0.000000045 14 6 0.000000311 -0.000000291 -0.000000400 15 6 0.000000781 -0.000000144 -0.000000531 16 6 0.000000072 -0.000000519 -0.000000456 17 6 -0.000000282 -0.000001059 -0.000000754 18 6 -0.000000087 -0.000000628 -0.000000418 19 6 -0.000000391 0.000000061 -0.000000209 20 6 -0.000000104 -0.000000560 -0.000000402 21 6 -0.000000374 -0.000000868 -0.000000346 22 6 -0.000000262 -0.000000819 -0.000000397 23 6 -0.000000134 -0.000000416 -0.000000042 24 6 0.000000056 -0.000000049 0.000000187 25 6 0.000000113 -0.000000132 -0.000000189 26 6 0.000000298 0.000000303 0.000000121 27 6 0.000000494 0.000000762 0.000000369 28 6 0.000000728 0.000001008 0.000000324 29 6 0.000000643 0.000000787 0.000000306 30 6 0.000000353 0.000000408 0.000000171 31 6 0.000000242 0.000000218 0.000000010 32 1 -0.000001023 0.000000884 0.000001279 33 1 -0.000000682 0.000000458 0.000000675 34 1 0.000000133 0.000000141 0.000000119 35 1 0.000000169 -0.000000431 -0.000000482 36 1 -0.000000385 -0.000001337 -0.000000883 37 1 -0.000000640 -0.000001150 -0.000000568 38 1 -0.000000678 -0.000000938 -0.000000426 39 1 0.000000230 0.000000324 0.000000067 40 1 0.000000328 0.000000087 -0.000000137 41 1 0.000000611 0.000000882 0.000000397 42 1 0.000000771 0.000001012 0.000000375 43 1 0.000000310 0.000000269 0.000000036 44 1 -0.000000593 -0.000000242 0.000000132 45 1 -0.000000565 -0.000000284 0.000000081 46 1 0.000000920 0.000000086 -0.000000490 47 1 0.000000927 -0.000000408 -0.000000862 48 1 0.000000942 0.000000021 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001463 RMS 0.000000575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000075 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 2.91D-11 DEPred=-1.66D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.27313526D-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= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 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D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.329453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961781 7.972960 6.685676 2 9 0 -2.018488 10.802737 2.800189 3 9 0 2.366566 9.395198 -0.054849 4 8 0 1.083370 8.432577 4.455565 5 7 0 1.115344 11.190443 5.099050 6 7 0 2.097022 10.918145 5.982104 7 7 0 2.730080 12.575616 4.579124 8 7 0 -0.484686 7.382132 6.489052 9 7 0 3.758523 4.215884 11.982157 10 6 0 3.039226 11.773519 5.629296 11 6 0 1.511177 12.175265 4.271187 12 6 0 -0.112700 10.433351 5.106642 13 6 0 -0.057036 9.194297 4.172751 14 6 0 -1.349046 8.335064 4.371643 15 6 0 -1.352192 7.108877 3.451829 16 6 0 -1.469130 7.889818 5.802135 17 6 0 -2.181901 7.279895 8.045554 18 6 0 -0.861545 7.036550 7.767933 19 6 0 2.977810 4.698306 11.269390 20 6 0 0.125554 6.445502 8.681326 21 6 0 -0.111925 6.374132 10.061041 22 6 0 0.817360 5.800530 10.912223 23 6 0 2.015288 5.290125 10.393831 24 6 0 2.267890 5.364784 9.018336 25 6 0 1.329350 5.937703 8.175098 26 6 0 0.056482 9.651383 2.723854 27 6 0 1.173924 9.306738 1.963450 28 6 0 1.281474 9.742291 0.651784 29 6 0 0.308407 10.522345 0.047120 30 6 0 -0.810995 10.873872 0.793770 31 6 0 -0.916157 10.437341 2.103753 32 1 0 3.982977 11.823841 6.155275 33 1 0 0.886177 12.564600 3.479418 34 1 0 0.931531 8.013624 5.323169 35 1 0 -2.212463 8.963244 4.133956 36 1 0 -2.731955 7.071846 8.951961 37 1 0 -1.024066 6.787005 10.479750 38 1 0 0.627599 5.751919 11.979084 39 1 0 3.196250 4.971270 8.618322 40 1 0 1.519990 5.990445 7.109053 41 1 0 1.954603 8.701569 2.407150 42 1 0 0.428273 10.844583 -0.981052 43 1 0 -1.604693 11.481731 0.373489 44 1 0 -0.937371 11.088965 4.820663 45 1 0 -0.265807 10.108337 6.137467 46 1 0 -0.463426 6.500628 3.634176 47 1 0 -2.239536 6.496796 3.633188 48 1 0 -1.354707 7.415226 2.402882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898413 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641971 4.240219 4.787177 0.000000 5 N 5.430702 3.905890 5.599208 2.832123 0.000000 6 N 5.895813 5.203396 6.231920 3.088018 1.348193 7 N 7.617039 5.371835 5.632131 4.460010 2.190068 8 N 2.554161 5.259354 7.416516 2.774401 4.358376 9 N 9.345096 12.691298 13.177722 9.032526 10.149288 10 C 7.181384 5.875946 6.198257 4.045356 2.079053 11 C 6.595186 4.062783 5.212969 3.771568 1.346074 12 C 4.082172 3.014664 5.819408 2.420244 1.442685 13 C 4.030384 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001173 5.875669 2.435816 3.841292 15 C 3.714187 3.809618 5.599395 2.948158 5.045915 16 C 1.736538 4.218836 7.161214 2.936511 4.250642 17 C 1.714008 6.320679 9.527833 4.987855 5.903058 18 C 2.541484 6.340439 8.785206 4.086975 5.318445 19 C 8.186119 11.573869 12.274885 7.997618 9.148209 20 C 3.980877 7.626938 9.489130 4.766857 6.027176 21 C 4.697981 8.715935 10.844399 6.089934 7.023134 22 C 6.071661 9.943300 11.644670 6.977597 7.933029 23 C 6.761600 10.213895 11.231648 6.782807 7.978619 24 C 6.292324 9.306435 9.928578 5.624350 7.115298 25 C 4.977395 7.985376 8.986775 4.485513 6.090908 26 C 5.255763 2.374225 3.622611 2.353468 3.021829 27 C 6.417354 3.623484 2.346008 2.642536 3.658382 28 C 7.585750 4.077983 1.340607 4.027822 4.680056 29 C 7.827127 3.615584 2.348804 4.939847 5.159408 30 C 6.910551 2.342822 3.606040 4.791376 4.727201 31 C 5.590328 1.354131 4.064713 3.680789 3.696750 32 H 7.958661 6.951032 6.861249 4.774663 3.120918 33 H 6.794853 3.464476 4.972696 4.250337 2.136359 34 H 4.125041 4.779874 5.735081 0.975353 3.190015 35 H 2.837854 2.280416 6.220947 3.353738 4.118996 36 H 2.449668 7.229999 10.607333 6.051931 6.827113 37 H 4.422243 8.722995 11.369997 6.590903 7.274564 38 H 6.770291 10.805769 12.693031 7.999811 8.783525 39 H 7.118049 9.749369 9.771562 5.811494 7.442686 40 H 4.918931 7.365140 7.976874 3.632580 5.589618 41 H 6.558009 4.511634 2.590806 2.242188 3.761007 42 H 8.861005 4.504018 2.591438 5.983622 6.128566 43 H 7.348256 2.553651 4.506439 5.760761 5.460254 44 H 4.157643 2.309342 6.128252 3.357542 2.073990 45 H 3.482620 3.832951 6.766294 2.730795 2.038834 46 H 4.209655 4.649935 5.476888 2.607622 5.160692 47 H 3.466753 4.391342 6.574081 3.932590 5.952671 48 H 4.608262 3.474722 4.879406 3.345554 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407448 6.399595 0.000000 9 N 9.147761 11.213728 7.629165 0.000000 10 C 1.320563 1.357126 5.695737 9.899196 0.000000 11 C 2.202454 1.319406 5.645930 11.307580 2.083457 12 C 2.425764 3.598468 3.370366 10.045694 3.464658 13 C 3.299299 4.400735 2.971881 10.016482 4.284944 14 C 4.597964 5.887665 2.477623 10.048623 5.715032 15 C 5.727992 6.915271 3.170482 10.356414 6.766447 16 C 4.681943 6.409822 1.303353 8.889253 5.953006 17 C 5.983633 8.011763 2.305145 7.757167 7.300077 18 C 5.197026 7.331406 1.377311 6.860092 6.498358 19 C 8.210821 10.337941 6.484091 1.162016 9.048374 20 C 5.583638 7.822397 2.460840 5.391211 6.796479 21 C 6.493476 8.751389 3.730164 4.830019 7.663126 22 C 7.220359 9.469341 4.874550 3.508034 8.277838 23 C 7.151547 9.348803 5.086616 2.591456 8.110711 24 C 6.331486 8.480348 4.247781 3.510868 7.290572 25 C 5.495757 7.678213 2.867029 4.833140 6.592537 26 C 4.047799 4.375076 4.429343 11.356317 4.673523 27 C 4.426999 4.466423 5.190006 11.531324 4.796122 28 C 5.519064 5.054720 6.539371 12.847346 5.656077 29 C 6.211267 5.533487 7.210299 13.932691 6.339045 30 C 5.947884 5.455644 6.688420 13.798163 6.246269 31 C 4.934777 4.898441 5.362025 12.575453 5.464419 32 H 2.099310 2.149225 6.308740 9.585611 1.081598 33 H 3.231160 2.146964 6.147775 12.257569 3.143788 34 H 3.198250 4.959853 1.940035 8.170486 4.321215 35 H 5.080251 6.138090 3.321386 10.944605 6.141167 36 H 6.850772 8.902079 3.348495 7.711350 8.151831 37 H 6.858303 9.078492 4.070722 5.633919 8.056213 38 H 8.050643 10.283125 5.833971 3.487420 9.077192 39 H 6.597217 8.623138 4.888286 3.493157 7.431657 40 H 5.087750 7.157466 2.517919 5.648650 6.159683 41 H 4.208775 4.508556 4.934872 10.726428 4.582086 42 H 7.160704 6.261817 8.283991 14.935696 7.167754 43 H 6.743655 6.137932 7.447230 14.707746 7.019589 44 H 3.253562 3.964678 4.090117 10.980786 4.115316 45 H 2.502576 4.182253 2.757483 9.223699 3.735547 46 H 5.619886 6.927979 2.987945 9.629834 6.637203 47 H 6.623554 7.908472 3.466882 10.530174 7.726162 48 H 6.082409 6.931893 4.177896 11.320046 6.979335 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369740 1.552580 0.000000 14 C 4.789375 2.543930 1.564330 0.000000 15 C 5.876948 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965328 2.520033 1.502987 2.479411 17 C 7.200647 4.781535 4.814415 3.912116 4.671186 18 C 6.653077 4.379668 4.269477 3.668594 4.344504 19 C 10.345568 8.967801 8.932329 8.917769 9.256027 20 C 7.362028 5.360789 5.283602 4.931354 5.474617 21 C 8.355239 6.404946 6.529036 6.143694 6.764599 22 C 9.231576 7.485507 7.596229 7.341414 7.878846 23 C 9.227462 7.676944 7.631442 7.540367 7.927116 24 C 8.336108 6.830734 6.599253 6.595190 6.865337 25 C 7.360759 5.630789 5.342869 5.233298 5.556221 26 C 3.298538 2.513518 1.523521 2.534446 2.996439 27 C 3.697003 3.578311 2.531583 3.620624 3.664304 28 C 4.367174 4.718798 3.806458 4.768362 4.659541 29 C 4.692711 5.077796 4.349493 5.121801 5.099157 30 C 4.379330 4.391189 3.847979 4.419980 4.640405 31 C 3.689186 3.108521 2.562031 3.122545 3.617473 32 H 3.127793 4.450581 5.212160 6.616901 7.616005 33 H 1.081251 2.861440 3.567815 4.866340 5.897116 34 H 4.331502 2.644311 1.922164 2.491938 3.088021 35 H 4.919493 2.741594 2.168123 1.093890 2.155004 36 H 8.121496 5.739920 5.873741 4.948481 5.670676 37 H 8.602735 6.557188 6.819709 6.309601 7.042936 38 H 10.072326 8.348311 8.559060 8.273627 8.858610 39 H 8.581061 7.288030 6.941248 7.071712 7.207659 40 H 6.804819 5.139526 4.623153 4.606735 4.782844 41 H 3.967093 3.815766 2.721547 3.861043 3.816139 42 H 5.525343 6.125503 5.433292 6.173159 6.064321 43 H 5.038024 5.072266 4.697020 5.094321 5.353671 44 H 2.734476 1.091648 2.187361 2.820473 4.229289 45 H 3.303463 1.091639 2.176962 2.726910 4.170089 46 H 6.042049 4.213962 2.776882 2.166411 1.092301 47 H 6.835196 4.710728 3.511545 2.171985 1.093121 48 H 5.861896 4.238157 2.825152 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719915 3.027771 2.501814 3.716848 1.401822 22 C 5.975463 4.404756 3.772669 2.451532 2.423115 23 C 6.323230 5.204804 4.268665 1.429442 2.799761 24 C 5.539410 4.941112 3.761870 2.452636 2.423041 25 C 4.156104 3.761269 2.484606 3.718625 1.401161 26 C 3.860883 6.241379 5.755246 10.300161 6.765642 27 C 4.871231 7.236134 6.556592 10.540027 7.376693 28 C 6.125651 8.527966 7.909055 11.876570 8.756627 29 C 6.573434 8.982765 8.551638 12.922248 9.550057 30 C 5.866978 8.208802 7.960310 12.737004 9.094015 31 C 4.524785 6.846647 6.606913 11.493842 7.764303 32 H 6.732512 7.888366 6.999158 8.828237 7.084290 33 H 5.726786 7.628290 7.211465 11.266640 8.067326 34 H 2.451104 4.200381 3.185383 7.108877 3.792864 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603453 2.937841 37 H 4.826423 2.740225 2.728120 4.582707 2.161615 38 H 6.864516 5.069581 4.647754 2.671565 3.407098 39 H 6.181796 5.880674 4.631872 2.674021 3.406832 40 H 3.774982 4.030349 2.683312 4.593830 2.150249 41 H 4.889459 7.136065 6.280204 9.778157 6.913793 42 H 7.638220 10.049857 9.628576 13.940954 10.620974 43 H 6.510792 8.766367 8.659660 13.628458 9.868004 44 H 3.388303 5.143714 5.011409 9.887125 6.131580 45 H 2.546028 3.913093 3.528342 8.131797 4.476688 46 H 2.764297 4.797986 4.187321 8.566620 5.081698 47 H 2.690421 4.481689 4.391618 9.421616 5.574941 48 H 3.434131 5.704588 5.400961 10.235591 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787388 2.425019 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037603 9.080605 9.038032 7.930054 6.717714 27 C 8.707730 9.617753 9.376161 8.155193 7.068177 28 C 10.090599 11.001341 10.736282 9.493934 8.430744 29 C 10.847256 11.857699 11.719385 10.531986 9.387508 30 C 10.325632 11.435621 11.459811 10.366921 9.134049 31 C 8.970780 10.104170 10.188846 9.147701 7.883545 32 H 7.856371 8.302407 8.032845 7.270354 6.765208 33 H 9.090427 10.050073 10.099603 9.188367 8.133977 34 H 5.120954 6.012349 5.856926 4.738825 3.549818 35 H 6.800449 8.070161 8.399507 7.541859 6.166780 36 H 2.929407 4.249295 5.271606 5.283646 4.287656 37 H 1.085257 2.133311 3.389056 3.872391 3.401661 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872141 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262539 9.057903 8.684969 7.412156 6.426439 42 H 11.924956 12.924545 12.757687 11.549898 10.427104 43 H 11.052810 12.215044 12.322642 11.275962 10.010493 44 H 7.097364 8.255527 8.567668 7.788479 6.551776 45 H 5.418708 6.521407 6.821670 6.100845 4.908223 46 H 6.437714 7.422973 7.300841 6.143241 4.914357 47 H 6.771933 7.925512 8.078729 7.113238 5.803316 48 H 7.827886 8.929390 8.929064 7.816121 6.534961 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826118 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649034 5.638970 6.474518 7.246097 7.254678 33 H 3.121875 3.604805 4.014624 4.035504 3.598842 34 H 3.194433 3.608131 4.993255 5.875258 5.633193 35 H 2.758630 4.036917 4.994000 5.048545 4.095297 36 H 7.295115 8.312034 9.598533 10.022272 9.203345 37 H 8.338235 9.149184 10.518467 11.161004 10.515041 38 H 10.059387 10.641810 12.027400 12.854206 12.386088 39 H 8.155143 8.195939 9.481284 10.612238 10.588784 40 H 5.896973 6.131459 7.471918 8.478027 8.316498 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320580 3.653286 4.737903 5.443979 5.226277 47 H 4.006246 4.726046 5.640880 5.962965 5.409420 48 H 2.663621 3.188243 3.928235 4.239074 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506822 0.000000 33 H 3.109034 4.159219 0.000000 34 H 4.433170 4.951916 4.910484 0.000000 35 H 2.824022 7.117038 4.795807 3.492951 0.000000 36 H 7.843573 8.688683 8.556281 5.241775 5.201964 37 H 9.137501 8.315123 9.275467 5.649715 6.813032 38 H 11.038954 9.057789 10.896045 7.036255 8.940055 39 H 9.446134 7.324156 9.455339 5.024232 8.080816 40 H 7.124796 6.403476 7.536277 2.762049 5.623161 41 H 3.368415 5.283117 4.149012 3.165929 4.518271 42 H 3.389596 8.032561 4.802492 6.928983 6.056091 43 H 2.135099 8.047867 4.125996 6.554352 4.566539 44 H 2.794041 5.150831 2.702178 3.633597 2.572182 45 H 4.099030 4.582078 3.798095 2.546472 3.019067 46 H 4.247926 7.379908 6.214269 2.662286 3.061599 47 H 4.429267 8.570764 6.827297 3.900317 2.516916 48 H 3.068385 7.874466 5.718090 3.756733 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309147 0.000000 38 H 4.710868 2.459146 0.000000 39 H 6.298202 4.957103 4.301407 0.000000 40 H 4.758652 4.297479 4.956860 2.475169 0.000000 41 H 8.213061 8.815038 10.103627 7.350883 5.444903 42 H 11.085366 12.244314 13.926237 11.589025 9.497594 43 H 9.711230 11.158589 13.134067 11.550430 9.235025 44 H 6.035346 7.109124 9.065107 8.302724 6.104937 45 H 4.819080 5.519205 7.341732 6.673076 4.592393 46 H 5.809591 6.874461 8.449165 6.369763 4.033484 47 H 5.372383 6.959669 8.856030 7.531704 5.145100 48 H 6.701131 8.108008 9.919666 8.081821 5.695781 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514083 0.000000 45 H 4.563385 7.190071 6.074724 1.773867 0.000000 46 H 3.492363 6.400422 6.061844 4.762900 4.395576 47 H 4.894384 6.878348 5.989845 4.918714 4.817701 48 H 3.550525 5.137170 4.551636 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214892325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000028 -0.000010 0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3514 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3193 2688. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000164 -0.000001016 -0.000000838 2 9 -0.000000012 -0.000000218 -0.000000122 3 9 0.000000957 0.000001380 0.000000562 4 8 0.000000139 0.000000159 0.000000362 5 7 -0.000000081 -0.000000160 -0.000000162 6 7 -0.000000939 0.000000801 0.000001607 7 7 -0.000000967 0.000000407 0.000000745 8 7 0.000000179 -0.000000346 -0.000000226 9 7 -0.000000182 -0.000000034 0.000000109 10 6 -0.000000925 0.000000453 0.000000789 11 6 -0.000000936 0.000001413 0.000001399 12 6 -0.000000479 -0.000000309 0.000000119 13 6 0.000000077 0.000000088 0.000000024 14 6 0.000000272 -0.000000221 -0.000000367 15 6 0.000000833 -0.000000140 -0.000000630 16 6 0.000000090 -0.000000544 -0.000000533 17 6 -0.000000182 -0.000001063 -0.000000681 18 6 -0.000000153 -0.000000723 -0.000000541 19 6 -0.000000182 -0.000000434 0.000000078 20 6 -0.000000180 -0.000000534 -0.000000317 21 6 -0.000000478 -0.000000770 -0.000000466 22 6 -0.000000584 -0.000000614 -0.000000241 23 6 -0.000000196 -0.000000226 -0.000000183 24 6 0.000000080 -0.000000016 -0.000000304 25 6 0.000000152 -0.000000212 -0.000000187 26 6 0.000000256 0.000000409 0.000000107 27 6 0.000000612 0.000000748 0.000000189 28 6 0.000000667 0.000000965 0.000000462 29 6 0.000000606 0.000000868 0.000000294 30 6 0.000000429 0.000000412 0.000000021 31 6 0.000000163 0.000000140 0.000000055 32 1 -0.000001035 0.000000821 0.000001277 33 1 -0.000000605 0.000000434 0.000000799 34 1 0.000000217 0.000000257 -0.000000063 35 1 0.000000155 -0.000000519 -0.000000475 36 1 -0.000000320 -0.000001359 -0.000000868 37 1 -0.000000593 -0.000001097 -0.000000555 38 1 -0.000000660 -0.000000899 -0.000000302 39 1 0.000000288 0.000000229 0.000000054 40 1 0.000000290 0.000000047 -0.000000144 41 1 0.000000599 0.000000914 0.000000344 42 1 0.000000749 0.000001008 0.000000386 43 1 0.000000298 0.000000267 0.000000048 44 1 -0.000000471 -0.000000222 0.000000079 45 1 -0.000000573 -0.000000231 0.000000159 46 1 0.000000922 0.000000047 -0.000000470 47 1 0.000000912 -0.000000384 -0.000000853 48 1 0.000000953 0.000000026 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001607 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000088 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= -3.37D-11 DEPred=-3.33D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.81179494D-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= 2.41177661D-03 Quartic linear search produced a step of -0.23794. Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 -0.00000 0.00000 3.23900 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 -0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 -0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 -0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 -0.00000 0.00000 2.46298 R14 2.60274 -0.00000 -0.00000 0.00000 -0.00000 2.60274 R15 2.19589 0.00000 -0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 -0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 -0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 -0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 -0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 -0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 -0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 -0.00000 0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 -0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 -0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 -0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 -0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 -0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 -0.00000 0.00000 -0.00000 1.91270 A26 1.92543 0.00000 -0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 -0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 -0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 -0.00000 0.00000 -0.00000 1.90432 A32 1.89005 0.00000 -0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A34 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A35 1.93024 0.00000 -0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 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2.09412 A58 2.09695 0.00000 -0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 -0.00000 -0.00000 0.00000 -0.00000 2.09157 A61 2.09116 0.00000 -0.00000 0.00000 0.00000 2.09116 A62 2.10045 0.00000 0.00000 -0.00000 0.00000 2.10045 A63 2.10818 0.00000 -0.00000 0.00000 0.00000 2.10818 A64 2.08135 -0.00000 -0.00000 0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 -0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 -0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A71 2.10291 -0.00000 -0.00000 0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 -0.00000 0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 -0.00000 0.00000 -0.00000 2.06365 A76 2.09834 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-3.12467 D28 0.01294 -0.00000 -0.00000 -0.00000 -0.00000 0.01294 D29 3.13921 -0.00000 -0.00000 0.00000 -0.00000 3.13921 D30 0.90108 0.00000 0.00000 -0.00000 -0.00000 0.90107 D31 3.01984 0.00000 0.00000 -0.00000 -0.00000 3.01984 D32 -1.15020 -0.00000 0.00000 -0.00000 -0.00000 -1.15020 D33 3.03378 0.00000 0.00000 -0.00000 -0.00000 3.03378 D34 -1.13063 0.00000 0.00000 -0.00000 -0.00000 -1.13064 D35 0.98251 -0.00000 0.00000 -0.00000 -0.00000 0.98251 D36 -1.16052 0.00000 0.00000 -0.00000 -0.00000 -1.16052 D37 0.95824 -0.00000 0.00000 -0.00000 -0.00000 0.95824 D38 3.07139 -0.00000 0.00000 -0.00000 -0.00000 3.07138 D39 -1.04338 -0.00000 0.00000 -0.00000 -0.00000 -1.04338 D40 1.08498 0.00000 0.00000 -0.00000 -0.00000 1.08498 D41 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D42 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D43 -1.02970 0.00000 0.00000 -0.00000 0.00000 -1.02970 D44 1.03430 -0.00000 0.00000 -0.00000 -0.00000 1.03430 D45 1.01971 0.00000 0.00000 -0.00000 -0.00000 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0.00430 0.00000 -0.00000 0.00000 0.00000 0.00430 D101 -3.12461 0.00000 -0.00000 0.00000 0.00000 -3.12461 D102 0.01295 -0.00000 -0.00000 0.00000 0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 0.00000 0.00000 -0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 -0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 -0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 -0.00000 0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 0.00000 -0.00000 0.00000 0.00000 -3.14091 D120 0.00163 -0.00000 -0.00000 0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.178777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972968 6.685678 2 9 0 -2.018489 10.802734 2.800186 3 9 0 2.366567 9.395200 -0.054850 4 8 0 1.083370 8.432577 4.455565 5 7 0 1.115342 11.190443 5.099052 6 7 0 2.097016 10.918148 5.982112 7 7 0 2.730083 12.575610 4.579126 8 7 0 -0.484686 7.382130 6.489051 9 7 0 3.758524 4.215882 11.982156 10 6 0 3.039224 11.773516 5.629301 11 6 0 1.511177 12.175267 4.271191 12 6 0 -0.112702 10.433351 5.106640 13 6 0 -0.057036 9.194296 4.172750 14 6 0 -1.349045 8.335063 4.371642 15 6 0 -1.352192 7.108875 3.451828 16 6 0 -1.469129 7.889818 5.802134 17 6 0 -2.181898 7.279904 8.045557 18 6 0 -0.861543 7.036552 7.767933 19 6 0 2.977810 4.698303 11.269389 20 6 0 0.125555 6.445504 8.681326 21 6 0 -0.111925 6.374129 10.061041 22 6 0 0.817359 5.800527 10.912222 23 6 0 2.015288 5.290124 10.393830 24 6 0 2.267891 5.364786 9.018335 25 6 0 1.329352 5.937706 8.175098 26 6 0 0.056482 9.651382 2.723853 27 6 0 1.173924 9.306738 1.963449 28 6 0 1.281475 9.742291 0.651782 29 6 0 0.308406 10.522344 0.047119 30 6 0 -0.810996 10.873869 0.793768 31 6 0 -0.916158 10.437339 2.103751 32 1 0 3.982975 11.823836 6.155282 33 1 0 0.886180 12.564602 3.479421 34 1 0 0.931531 8.013625 5.323169 35 1 0 -2.212463 8.963242 4.133955 36 1 0 -2.731951 7.071861 8.951966 37 1 0 -1.024067 6.787000 10.479750 38 1 0 0.627597 5.751913 11.979083 39 1 0 3.196252 4.971273 8.618321 40 1 0 1.519992 5.990451 7.109053 41 1 0 1.954604 8.701570 2.407149 42 1 0 0.428272 10.844582 -0.981054 43 1 0 -1.604695 11.481727 0.373486 44 1 0 -0.937371 11.088965 4.820659 45 1 0 -0.265812 10.108337 6.137465 46 1 0 -0.463424 6.500629 3.634172 47 1 0 -2.239534 6.496792 3.633191 48 1 0 -1.354711 7.415224 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898410 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430695 3.905893 5.599211 2.832124 0.000000 6 N 5.895803 5.203398 6.231929 3.088023 1.348193 7 N 7.617031 5.371839 5.632130 4.460006 2.190068 8 N 2.554161 5.259354 7.416517 2.774401 4.358376 9 N 9.345097 12.691299 13.177723 9.032526 10.149287 10 C 7.181374 5.875949 6.198261 4.045355 2.079053 11 C 6.595179 4.062788 5.212974 3.771569 1.346074 12 C 4.082166 3.014664 5.819409 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714190 3.809617 5.599396 2.948158 5.045916 16 C 1.736538 4.218835 7.161215 2.936510 4.250640 17 C 1.714008 6.320676 9.527833 4.987853 5.903050 18 C 2.541484 6.340438 8.785207 4.086974 5.318441 19 C 8.186119 11.573870 12.274886 7.997618 9.148209 20 C 3.980877 7.626938 9.489131 4.766857 6.027173 21 C 4.697981 8.715936 10.844402 6.089934 7.023134 22 C 6.071661 9.943301 11.644672 6.977598 7.933029 23 C 6.761600 10.213895 11.231649 6.782807 7.978618 24 C 6.292324 9.306434 9.928578 5.624349 7.115296 25 C 4.977395 7.985375 8.986775 4.485511 6.090904 26 C 5.255762 2.374225 3.622611 2.353468 3.021831 27 C 6.417354 3.623484 2.346008 2.642537 3.658385 28 C 7.585750 4.077983 1.340607 4.027823 4.680059 29 C 7.827126 3.615584 2.348804 4.939848 5.159412 30 C 6.910550 2.342822 3.606040 4.791377 4.727205 31 C 5.590326 1.354131 4.064713 3.680789 3.696753 32 H 7.958650 6.951035 6.861253 4.774660 3.120917 33 H 6.794849 3.464483 4.972698 4.250337 2.136359 34 H 4.125038 4.779874 5.735082 0.975353 3.190014 35 H 2.837852 2.280416 6.220948 3.353738 4.118996 36 H 2.449668 7.229995 10.607333 6.051929 6.827103 37 H 4.422242 8.722998 11.370000 6.590904 7.274565 38 H 6.770291 10.805772 12.693033 7.999813 8.783526 39 H 7.118049 9.749367 9.771561 5.811491 7.442683 40 H 4.918931 7.365137 7.976873 3.632577 5.589612 41 H 6.558010 4.511634 2.590806 2.242190 3.761010 42 H 8.861004 4.504017 2.591437 5.983623 6.128570 43 H 7.348254 2.553651 4.506439 5.760762 5.460258 44 H 4.157639 2.309341 6.128249 3.357542 2.073990 45 H 3.482611 3.832949 6.766295 2.730797 2.038834 46 H 4.209661 4.649932 5.476886 2.607621 5.160692 47 H 3.466757 4.391343 6.574084 3.932589 5.952672 48 H 4.608264 3.474719 4.879411 3.345559 5.255738 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407447 6.399593 0.000000 9 N 9.147759 11.213723 7.629165 0.000000 10 C 1.320563 1.357126 5.695734 9.899191 0.000000 11 C 2.202454 1.319406 5.645930 11.307579 2.083457 12 C 2.425764 3.598468 3.370367 10.045696 3.464658 13 C 3.299302 4.400733 2.971882 10.016482 4.284943 14 C 4.597965 5.887663 2.477623 10.048623 5.715031 15 C 5.727995 6.915270 3.170482 10.356414 6.766446 16 C 4.681940 6.409819 1.303353 8.889253 5.953002 17 C 5.983621 8.011754 2.305145 7.757168 7.300065 18 C 5.197020 7.331401 1.377311 6.860093 6.498351 19 C 8.210820 10.337937 6.484091 1.162016 9.048370 20 C 5.583633 7.822392 2.460840 5.391211 6.796472 21 C 6.493473 8.751387 3.730165 4.830019 7.663122 22 C 7.220357 9.469339 4.874550 3.508034 8.277834 23 C 7.151544 9.348798 5.086616 2.591456 8.110706 24 C 6.331483 8.480341 4.247780 3.510869 7.290564 25 C 5.495752 7.678205 2.867028 4.833140 6.592528 26 C 4.047805 4.375076 4.429344 11.356317 4.673525 27 C 4.427007 4.466421 5.190007 11.531325 4.796124 28 C 5.519073 5.054720 6.539372 12.847347 5.656081 29 C 6.211275 5.533490 7.210300 13.932691 6.339050 30 C 5.947891 5.455648 6.688420 13.798164 6.246274 31 C 4.934782 4.898444 5.362026 12.575454 5.464423 32 H 2.099310 2.149225 6.308736 9.585604 1.081598 33 H 3.231160 2.146963 6.147777 12.257568 3.143788 34 H 3.198252 4.959849 1.940035 8.170486 4.321212 35 H 5.080251 6.138089 3.321386 10.944604 6.141166 36 H 6.850757 8.902067 3.348495 7.711350 8.151817 37 H 6.858301 9.078492 4.070724 5.633919 8.056211 38 H 8.050641 10.283124 5.833972 3.487420 9.077189 39 H 6.597214 8.623129 4.888285 3.493157 7.431649 40 H 5.087744 7.157455 2.517917 5.648650 6.159673 41 H 4.208783 4.508552 4.934874 10.726429 4.582087 42 H 7.160712 6.261820 8.283992 14.935697 7.167760 43 H 6.743661 6.137938 7.447231 14.707747 7.019595 44 H 3.253561 3.964678 4.090120 10.980789 4.115315 45 H 2.502575 4.182253 2.757485 9.223704 3.735547 46 H 5.619889 6.927974 2.987947 9.629836 6.637200 47 H 6.623555 7.908471 3.466879 10.530169 7.726160 48 H 6.082416 6.931895 4.177897 11.320047 6.979338 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369742 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965327 2.520033 1.502987 2.479412 17 C 7.200640 4.781530 4.814413 3.912116 4.671189 18 C 6.653074 4.379667 4.269477 3.668594 4.344506 19 C 10.345567 8.967803 8.932330 8.917769 9.256027 20 C 7.362025 5.360789 5.283602 4.931354 5.474618 21 C 8.355239 6.404948 6.529037 6.143695 6.764600 22 C 9.231575 7.485509 7.596231 7.341415 7.878846 23 C 9.227460 7.676945 7.631443 7.540367 7.927116 24 C 8.336104 6.830734 6.599252 6.595189 6.865337 25 C 7.360754 5.630787 5.342868 5.233298 5.556221 26 C 3.298543 2.513519 1.523521 2.534446 2.996440 27 C 3.697008 3.578312 2.531584 3.620625 3.664306 28 C 4.367179 4.718798 3.806458 4.768363 4.659542 29 C 4.692718 5.077796 4.349494 5.121802 5.099157 30 C 4.379337 4.391189 3.847979 4.419980 4.640405 31 C 3.689192 3.108521 2.562031 3.122545 3.617472 32 H 3.127793 4.450581 5.212159 6.616899 7.616004 33 H 1.081251 2.861440 3.567817 4.866343 5.897119 34 H 4.331502 2.644311 1.922164 2.491938 3.088022 35 H 4.919495 2.741593 2.168123 1.093890 2.155004 36 H 8.121486 5.739913 5.873739 4.948482 5.670680 37 H 8.602737 6.557192 6.819712 6.309603 7.042936 38 H 10.072327 8.348315 8.559062 8.273628 8.858610 39 H 8.581057 7.288029 6.941247 7.071710 7.207658 40 H 6.804813 5.139523 4.623150 4.606733 4.782845 41 H 3.967096 3.815766 2.721548 3.861044 3.816141 42 H 5.525349 6.125503 5.433292 6.173160 6.064322 43 H 5.038031 5.072266 4.697020 5.094321 5.353670 44 H 2.734475 1.091648 2.187361 2.820474 4.229289 45 H 3.303462 1.091639 2.176962 2.726908 4.170088 46 H 6.042049 4.213961 2.776880 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861902 4.238159 2.825154 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609111 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719915 3.027770 2.501814 3.716848 1.401822 22 C 5.975464 4.404756 3.772669 2.451533 2.423115 23 C 6.323230 5.204804 4.268665 1.429442 2.799762 24 C 5.539409 4.941113 3.761870 2.452637 2.423042 25 C 4.156103 3.761270 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755246 10.300162 6.765642 27 C 4.871232 7.236134 6.556593 10.540028 7.376694 28 C 6.125651 8.527966 7.909055 11.876571 8.756628 29 C 6.573434 8.982764 8.551638 12.922249 9.550057 30 C 5.866978 8.208800 7.960310 12.737005 9.094015 31 C 4.524785 6.846645 6.606912 11.493843 7.764303 32 H 6.732507 7.888353 6.999149 8.828231 7.084282 33 H 5.726786 7.628285 7.211463 11.266640 8.067324 34 H 2.451103 4.200379 3.185382 7.108878 3.792864 35 H 2.118397 4.258543 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603453 2.937841 37 H 4.826425 2.740223 2.728120 4.582707 2.161615 38 H 6.864517 5.069580 4.647754 2.671565 3.407098 39 H 6.181795 5.880675 4.631872 2.674021 3.406832 40 H 3.774980 4.030350 2.683312 4.593830 2.150249 41 H 4.889460 7.136065 6.280205 9.778159 6.913794 42 H 7.638220 10.049857 9.628577 13.940955 10.620975 43 H 6.510792 8.766365 8.659659 13.628459 9.868004 44 H 3.388304 5.143711 5.011410 9.887129 6.131582 45 H 2.546025 3.913085 3.528340 8.131801 4.476689 46 H 2.764299 4.797993 4.187326 8.566622 5.081702 47 H 2.690420 4.481692 4.391616 9.421611 5.574939 48 H 3.434131 5.704590 5.400962 10.235593 6.523068 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037604 9.080607 9.038033 7.930053 6.717712 27 C 8.707732 9.617755 9.376161 8.155193 7.068176 28 C 10.090601 11.001343 10.736282 9.493933 8.430744 29 C 10.847258 11.857701 11.719386 10.531985 9.387507 30 C 10.325634 11.435622 11.459811 10.366921 9.134048 31 C 8.970782 10.104171 10.188847 9.147701 7.883543 32 H 7.856365 8.302401 8.032837 7.270345 6.765198 33 H 9.090428 10.050074 10.099602 9.188364 8.133974 34 H 5.120955 6.012350 5.856926 4.738824 3.549817 35 H 6.800450 8.070161 8.399507 7.541858 6.166778 36 H 2.929404 4.249294 5.271606 5.283647 4.287657 37 H 1.085257 2.133311 3.389056 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262541 9.057905 8.684970 7.412156 6.426439 42 H 11.924958 12.924546 12.757688 11.549898 10.427104 43 H 11.052811 12.215046 12.322642 11.275961 10.010492 44 H 7.097369 8.255532 8.567671 7.788480 6.551776 45 H 5.418712 6.521411 6.821674 6.100847 4.908223 46 H 6.437717 7.422976 7.300843 6.143243 4.914360 47 H 6.771929 7.925508 8.078725 7.113234 5.803313 48 H 7.827887 8.929392 8.929066 7.816123 6.534963 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649036 5.638972 6.474523 7.246102 7.254683 33 H 3.121879 3.604808 4.014628 4.035509 3.598849 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036918 4.994001 5.048546 4.095297 36 H 7.295114 8.312034 9.598533 10.022271 9.203343 37 H 8.338238 9.149187 10.518470 11.161007 10.515044 38 H 10.059389 10.641812 12.027402 12.854208 12.386091 39 H 8.155142 8.195938 9.481283 10.612236 10.588782 40 H 5.896970 6.131457 7.471916 8.478025 8.316495 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974613 4.910839 4.965854 4.034611 45 H 3.459109 4.487517 5.711463 6.131350 5.425713 46 H 3.320577 3.653283 4.737900 5.443976 5.226274 47 H 4.006248 4.726048 5.640883 5.962968 5.409422 48 H 2.663624 3.188248 3.928239 4.239077 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506825 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951912 4.910484 0.000000 35 H 2.824022 7.117037 4.795810 3.492950 0.000000 36 H 7.843570 8.688667 8.556274 5.241773 5.201963 37 H 9.137504 8.315120 9.275469 5.649717 6.813034 38 H 11.038957 9.057785 10.896047 7.036256 8.940056 39 H 9.446132 7.324146 9.455336 5.024231 8.080814 40 H 7.124793 6.403463 7.536272 2.762046 5.623159 41 H 3.368415 5.283118 4.149013 3.165931 4.518272 42 H 3.389596 8.032567 4.802498 6.928984 6.056091 43 H 2.135099 8.047872 4.126003 6.554352 4.566539 44 H 2.794039 5.150831 2.702177 3.633597 2.572182 45 H 4.099029 4.582079 3.798094 2.546473 3.019064 46 H 4.247922 7.379905 6.214270 2.662287 3.061599 47 H 4.429268 8.570762 6.827301 3.900315 2.516917 48 H 3.068384 7.874469 5.718096 3.756737 2.475624 36 37 38 39 40 36 H 0.000000 37 H 2.309142 0.000000 38 H 4.710866 2.459146 0.000000 39 H 6.298204 4.957104 4.301407 0.000000 40 H 4.758654 4.297479 4.956860 2.475169 0.000000 41 H 8.213061 8.815041 10.103630 7.350882 5.444901 42 H 11.085365 12.244316 13.926239 11.589024 9.497592 43 H 9.711228 11.158591 13.134069 11.550429 9.235022 44 H 6.035341 7.109130 9.065113 8.302725 6.104934 45 H 4.819071 5.519209 7.341737 6.673077 4.592392 46 H 5.809600 6.874465 8.449168 6.369765 4.033487 47 H 5.372387 6.959666 8.856026 7.531700 5.145098 48 H 6.701134 8.108009 9.919667 8.081823 5.695784 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965281 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773866 0.000000 46 H 3.492362 6.400419 6.061841 4.762899 4.395576 47 H 4.894386 6.878352 5.989847 4.918715 4.817699 48 H 3.550531 5.137172 4.551635 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214536743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000004 0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3277 3016. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 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 -0.000000024 -0.000001005 -0.000000801 2 9 -0.000000015 -0.000000223 -0.000000136 3 9 0.000000940 0.000001375 0.000000575 4 8 0.000000279 0.000000320 0.000000108 5 7 -0.000000958 0.000000586 0.000000481 6 7 -0.000000378 0.000000003 0.000000880 7 7 -0.000001343 0.000000947 0.000001524 8 7 0.000000279 -0.000000357 -0.000000240 9 7 -0.000000156 -0.000000151 0.000000155 10 6 -0.000000797 0.000000778 0.000000769 11 6 -0.000000149 0.000000353 0.000000438 12 6 -0.000000705 -0.000000133 0.000000292 13 6 0.000000161 0.000000112 0.000000078 14 6 0.000000262 -0.000000225 -0.000000343 15 6 0.000000845 -0.000000101 -0.000000593 16 6 -0.000000126 -0.000000451 -0.000000620 17 6 -0.000000255 -0.000001178 -0.000000826 18 6 -0.000000157 -0.000000667 -0.000000280 19 6 -0.000000385 -0.000000109 -0.000000142 20 6 -0.000000111 -0.000000570 -0.000000392 21 6 -0.000000403 -0.000000694 -0.000000482 22 6 -0.000000445 -0.000000734 -0.000000280 23 6 -0.000000136 -0.000000333 -0.000000148 24 6 0.000000075 -0.000000017 -0.000000100 25 6 0.000000046 -0.000000280 -0.000000121 26 6 0.000000285 0.000000374 0.000000168 27 6 0.000000647 0.000000730 0.000000184 28 6 0.000000654 0.000000997 0.000000432 29 6 0.000000653 0.000000812 0.000000305 30 6 0.000000442 0.000000411 0.000000024 31 6 0.000000073 0.000000247 0.000000061 32 1 -0.000001072 0.000000838 0.000001300 33 1 -0.000000642 0.000000372 0.000000779 34 1 0.000000184 0.000000156 0.000000071 35 1 0.000000117 -0.000000499 -0.000000501 36 1 -0.000000338 -0.000001376 -0.000000910 37 1 -0.000000587 -0.000001113 -0.000000551 38 1 -0.000000654 -0.000000910 -0.000000351 39 1 0.000000241 0.000000268 0.000000079 40 1 0.000000311 0.000000074 -0.000000152 41 1 0.000000601 0.000000889 0.000000374 42 1 0.000000749 0.000001003 0.000000401 43 1 0.000000305 0.000000263 0.000000061 44 1 -0.000000564 -0.000000231 0.000000075 45 1 -0.000000567 -0.000000249 0.000000196 46 1 0.000000941 0.000000031 -0.000000438 47 1 0.000000907 -0.000000376 -0.000000870 48 1 0.000000970 0.000000043 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001524 RMS 0.000000571 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 0.000000063 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= 4.91D-11 DEPred=-1.18D-11 R=-4.17D+00 Trust test=-4.17D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-8.32470882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23900 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49331 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 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2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00001 0.00001 0.00364 D9 3.10720 0.00000 0.00000 0.00001 0.00001 3.10720 D10 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 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0.00163 D121 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.001447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972956 6.685670 2 9 0 -2.018485 10.802734 2.800196 3 9 0 2.366570 9.395212 -0.054849 4 8 0 1.083378 8.432575 4.455565 5 7 0 1.115337 11.190449 5.099048 6 7 0 2.097029 10.918151 5.982088 7 7 0 2.730049 12.575649 4.579122 8 7 0 -0.484682 7.382123 6.489049 9 7 0 3.758511 4.215874 11.982165 10 6 0 3.039219 11.773541 5.629277 11 6 0 1.511146 12.175288 4.271195 12 6 0 -0.112699 10.433343 5.106648 13 6 0 -0.057030 9.194293 4.172753 14 6 0 -1.349037 8.335055 4.371639 15 6 0 -1.352175 7.108869 3.451824 16 6 0 -1.469125 7.889809 5.802130 17 6 0 -2.181899 7.279892 8.045551 18 6 0 -0.861543 7.036544 7.767930 19 6 0 2.977799 4.698295 11.269396 20 6 0 0.125554 6.445497 8.681325 21 6 0 -0.111905 6.374178 10.061047 22 6 0 0.817377 5.800574 10.912231 23 6 0 2.015280 5.290116 10.393834 24 6 0 2.267862 5.364725 9.018333 25 6 0 1.329326 5.937646 8.175093 26 6 0 0.056488 9.651385 2.723857 27 6 0 1.173930 9.306744 1.963451 28 6 0 1.281479 9.742301 0.651786 29 6 0 0.308409 10.522356 0.047125 30 6 0 -0.810993 10.873878 0.793777 31 6 0 -0.916153 10.437343 2.103759 32 1 0 3.982976 11.823867 6.155245 33 1 0 0.886132 12.564626 3.479440 34 1 0 0.931541 8.013619 5.323168 35 1 0 -2.212457 8.963232 4.133949 36 1 0 -2.731953 7.071842 8.951957 37 1 0 -1.024025 6.787095 10.479757 38 1 0 0.627633 5.752004 11.979097 39 1 0 3.196203 4.971169 8.618316 40 1 0 1.519948 5.990351 7.109043 41 1 0 1.954610 8.701574 2.407148 42 1 0 0.428274 10.844596 -0.981046 43 1 0 -1.604692 11.481736 0.373498 44 1 0 -0.937378 11.088951 4.820675 45 1 0 -0.265797 10.108325 6.137473 46 1 0 -0.463411 6.500620 3.634177 47 1 0 -2.239521 6.496788 3.633176 48 1 0 -1.354682 7.415219 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898403 0.000000 3 F 8.709115 5.418589 0.000000 4 O 4.641971 4.240219 4.787179 0.000000 5 N 5.430698 3.905878 5.599207 2.832130 0.000000 6 N 5.895822 5.203385 6.231902 3.088018 1.348193 7 N 7.617034 5.371813 5.632138 4.460029 2.190068 8 N 2.554162 5.259351 7.416520 2.774404 4.358384 9 N 9.345095 12.691295 13.177737 9.032531 10.149304 10 C 7.181389 5.875928 6.198241 4.045364 2.079052 11 C 6.595174 4.062762 5.212986 3.771589 1.346074 12 C 4.082163 3.014662 5.819410 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875667 2.435816 3.841294 15 C 3.714192 3.809623 5.599392 2.948154 5.045915 16 C 1.736538 4.218831 7.161215 2.936512 4.250646 17 C 1.714008 6.320670 9.527834 4.987856 5.903058 18 C 2.541483 6.340432 8.785209 4.086977 5.318449 19 C 8.186117 11.573866 12.274900 7.997623 9.148225 20 C 3.980877 7.626932 9.489137 4.766860 6.027184 21 C 4.697982 8.715912 10.844392 6.089920 7.023106 22 C 6.071661 9.943281 11.644667 6.977587 7.933008 23 C 6.761598 10.213890 11.231660 6.782811 7.978633 24 C 6.292321 9.306446 9.928605 5.624371 7.115347 25 C 4.977392 7.985389 8.986801 4.485538 6.090959 26 C 5.255759 2.374225 3.622611 2.353468 3.021823 27 C 6.417352 3.623484 2.346008 2.642537 3.658380 28 C 7.585747 4.077983 1.340607 4.027824 4.680051 29 C 7.827121 3.615584 2.348804 4.939848 5.159400 30 C 6.910544 2.342822 3.606040 4.791377 4.727190 31 C 5.590321 1.354131 4.064713 3.680789 3.696739 32 H 7.958672 6.951014 6.861224 4.774667 3.120917 33 H 6.794832 3.464452 4.972734 4.250362 2.136359 34 H 4.125044 4.779874 5.735083 0.975353 3.190025 35 H 2.837853 2.280415 6.220942 3.353738 4.118996 36 H 2.449670 7.229990 10.607334 6.051932 6.827112 37 H 4.422244 8.722956 11.369975 6.590875 7.274505 38 H 6.770292 10.805741 12.693018 7.999793 8.783485 39 H 7.118045 9.749392 9.771604 5.811528 7.442761 40 H 4.918925 7.365168 7.976916 3.632629 5.589705 41 H 6.558010 4.511634 2.590805 2.242191 3.761011 42 H 8.860998 4.504017 2.591438 5.983624 6.128558 43 H 7.348247 2.553650 4.506439 5.760762 5.460241 44 H 4.157622 2.309339 6.128259 3.357543 2.073989 45 H 3.482618 3.832954 6.766294 2.730792 2.038835 46 H 4.209657 4.649943 5.476894 2.607620 5.160696 47 H 3.466763 4.391342 6.574075 3.932588 5.952672 48 H 4.608269 3.474731 4.879396 3.345546 5.255729 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407464 6.399612 0.000000 9 N 9.147785 11.213770 7.629164 0.000000 10 C 1.320563 1.357126 5.695756 9.899237 0.000000 11 C 2.202455 1.319405 5.645940 11.307607 2.083457 12 C 2.425765 3.598469 3.370363 10.045692 3.464659 13 C 3.299296 4.400740 2.971881 10.016483 4.284943 14 C 4.597968 5.887668 2.477623 10.048622 5.715035 15 C 5.727991 6.915276 3.170480 10.356412 6.766447 16 C 4.681954 6.409829 1.303354 8.889252 5.953017 17 C 5.983647 8.011766 2.305145 7.757165 7.300090 18 C 5.197043 7.331419 1.377311 6.860092 6.498377 19 C 8.210846 10.337981 6.484090 1.162016 9.048415 20 C 5.583658 7.822419 2.460840 5.391210 6.796506 21 C 6.493458 8.751368 3.730159 4.830020 7.663112 22 C 7.220348 9.469331 4.874546 3.508034 8.277833 23 C 7.151571 9.348838 5.086615 2.591456 8.110749 24 C 6.331549 8.480427 4.247784 3.510868 7.290652 25 C 5.495823 7.678289 2.867034 4.833140 6.592616 26 C 4.047787 4.375072 4.429344 11.356321 4.673510 27 C 4.426984 4.466428 5.190009 11.531334 4.796110 28 C 5.519046 5.054719 6.539373 12.847357 5.656059 29 C 6.211248 5.533475 7.210301 13.932699 6.339022 30 C 5.947867 5.455624 6.688419 13.798167 6.246245 31 C 4.934763 4.898425 5.362024 12.575455 5.464400 32 H 2.099309 2.149225 6.308763 9.585663 1.081598 33 H 3.231161 2.146963 6.147782 12.257592 3.143787 34 H 3.198257 4.959874 1.940039 8.170488 4.321229 35 H 5.080256 6.138086 3.321387 10.944604 6.141168 36 H 6.850787 8.902080 3.348495 7.711344 8.151845 37 H 6.858253 9.078432 4.070713 5.633921 8.056162 38 H 8.050610 10.283089 5.833966 3.487421 9.077161 39 H 6.597309 8.623254 4.888292 3.493156 7.431774 40 H 5.087855 7.157583 2.517928 5.648651 6.159803 41 H 4.208764 4.508573 4.934877 10.726440 4.582081 42 H 7.160684 6.261804 8.283992 14.935705 7.167730 43 H 6.743638 6.137907 7.447229 14.707748 7.019564 44 H 3.253564 3.964673 4.090107 10.980778 4.115315 45 H 2.502581 4.182253 2.757480 9.223690 3.735550 46 H 5.619886 6.927993 2.987941 9.629828 6.637208 47 H 6.623557 7.908476 3.466884 10.530175 7.726165 48 H 6.082400 6.931890 4.177894 11.320041 6.979325 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876953 3.914954 2.558541 1.532841 0.000000 16 C 5.439771 2.965325 2.520032 1.502987 2.479412 17 C 7.200642 4.781526 4.814412 3.912116 4.671190 18 C 6.653082 4.379661 4.269476 3.668593 4.344505 19 C 10.345594 8.967799 8.932331 8.917768 9.256024 20 C 7.362039 5.360783 5.283601 4.931353 5.474617 21 C 8.355212 6.404912 6.529018 6.143688 6.764604 22 C 9.231558 7.485479 7.596215 7.341409 7.878850 23 C 9.227484 7.676941 7.631443 7.540366 7.927113 24 C 8.336169 6.830757 6.599270 6.595194 6.865328 25 C 7.360819 5.630816 5.342889 5.233303 5.556211 26 C 3.298541 2.513518 1.523521 2.534445 2.996440 27 C 3.697018 3.578313 2.531584 3.620623 3.664303 28 C 4.367184 4.718799 3.806458 4.768361 4.659540 29 C 4.692710 5.077797 4.349494 5.121800 5.099157 30 C 4.379319 4.391188 3.847979 4.419978 4.640407 31 C 3.689176 3.108520 2.562031 3.122544 3.617476 32 H 3.127792 4.450581 5.212157 6.616904 7.616005 33 H 1.081251 2.861439 3.567826 4.866341 5.897124 34 H 4.331521 2.644311 1.922165 2.491940 3.088019 35 H 4.919488 2.741596 2.168124 1.093890 2.155003 36 H 8.121489 5.739911 5.873739 4.948482 5.670681 37 H 8.602672 6.557129 6.819676 6.309589 7.042944 38 H 10.072285 8.348268 8.559038 8.273620 8.858618 39 H 8.581155 7.288072 6.941278 7.071719 7.207646 40 H 6.804918 5.139582 4.623192 4.606744 4.782826 41 H 3.967117 3.815769 2.721549 3.861043 3.816135 42 H 5.525341 6.125504 5.433292 6.173157 6.064321 43 H 5.038006 5.072265 4.697019 5.094320 5.353674 44 H 2.734470 1.091648 2.187360 2.820468 4.229286 45 H 3.303461 1.091639 2.176962 2.726915 4.170091 46 H 6.042063 4.213962 2.776884 2.166411 1.092301 47 H 6.835198 4.710727 3.511544 2.171984 1.093121 48 H 5.861897 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027775 2.501814 3.716848 1.401822 22 C 5.975460 4.404758 3.772668 2.451532 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539411 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718624 1.401161 26 C 3.860882 6.241376 5.755245 10.300165 6.765642 27 C 4.871232 7.236135 6.556594 10.540036 7.376697 28 C 6.125650 8.527966 7.909056 11.876580 8.756631 29 C 6.573432 8.982762 8.551637 12.922256 9.550059 30 C 5.866976 8.208796 7.960307 12.737007 9.094014 31 C 4.524782 6.846641 6.606909 11.493844 7.764301 32 H 6.732526 7.888387 6.999184 8.828290 7.084324 33 H 5.726782 7.628276 7.211463 11.266661 8.067331 34 H 2.451107 4.200384 3.185386 7.108880 3.792868 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937838 37 H 4.826415 2.740234 2.728118 4.582709 2.161615 38 H 6.864512 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674020 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889461 7.136068 6.280209 9.778170 6.913800 42 H 7.638218 10.049854 9.628576 13.940963 10.620976 43 H 6.510788 8.766359 8.659655 13.628459 9.868001 44 H 3.388291 5.143693 5.011393 9.887118 6.131566 45 H 2.546029 3.913086 3.528334 8.131788 4.476678 46 H 2.764295 4.797987 4.187319 8.566614 5.081695 47 H 2.690424 4.481699 4.391623 9.421617 5.574946 48 H 3.434131 5.704592 5.400961 10.235587 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037587 9.080593 9.038035 7.930073 6.717734 27 C 8.707719 9.617745 9.376168 8.155217 7.068201 28 C 10.090588 11.001334 10.736290 9.493958 8.430768 29 C 10.847243 11.857689 11.719391 10.532007 9.387529 30 C 10.325614 11.435607 11.459813 10.366939 9.134066 31 C 8.970761 10.104154 10.188846 9.147717 7.883562 32 H 7.856364 8.302409 8.032893 7.270447 6.765297 33 H 9.090395 10.050050 10.099620 9.188422 8.134030 34 H 5.120942 6.012340 5.856929 4.738844 3.549842 35 H 6.800442 8.070155 8.399506 7.541864 6.166785 36 H 2.929414 4.249298 5.271601 5.283635 4.287645 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057899 8.684980 7.412183 6.426466 42 H 11.924943 12.924535 12.757693 11.549920 10.427125 43 H 11.052790 12.215028 12.322642 11.275978 10.010509 44 H 7.097322 8.255492 8.567658 7.788495 6.551794 45 H 5.418669 6.521372 6.821661 6.100862 4.908246 46 H 6.437717 7.422975 7.300835 6.143227 4.914342 47 H 6.771950 7.925527 8.078731 7.113226 5.803302 48 H 7.827888 8.929392 8.929060 7.816112 6.534952 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395104 1.384801 32 H 5.649019 5.638952 6.474494 7.246068 7.254650 33 H 3.121889 3.604836 4.014654 4.035519 3.598840 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758627 4.036914 4.993996 5.048540 4.095292 36 H 7.295113 8.312034 9.598532 10.022269 9.203340 37 H 8.338204 9.149158 10.518441 11.160975 10.515007 38 H 10.059366 10.641794 12.027384 12.854186 12.386065 39 H 8.155175 8.195977 9.481323 10.612273 10.588815 40 H 5.897011 6.131501 7.471958 8.478064 8.316531 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729654 3.974620 4.910848 4.965863 4.034617 45 H 3.459109 4.487516 5.711462 6.131351 5.425716 46 H 3.320587 3.653292 4.737910 5.443988 5.226286 47 H 4.006245 4.726043 5.640876 5.962961 5.409417 48 H 2.663619 3.188234 3.928227 4.239072 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506801 0.000000 33 H 3.109030 4.159219 0.000000 34 H 4.433170 4.951929 4.910505 0.000000 35 H 2.824018 7.117040 4.795798 3.492954 0.000000 36 H 7.843567 8.688706 8.556264 5.241778 5.201965 37 H 9.137466 8.315079 9.275397 5.649691 6.813019 38 H 11.038930 9.057765 10.896000 7.036239 8.940047 39 H 9.446163 7.324288 9.455426 5.024262 8.080824 40 H 7.124829 6.403604 7.536367 2.762098 5.623171 41 H 3.368415 5.283106 4.149051 3.165932 4.518269 42 H 3.389596 8.032530 4.802507 6.928984 6.056085 43 H 2.135099 8.047838 4.125983 6.554353 4.566534 44 H 2.794043 5.150831 2.702169 3.633596 2.572178 45 H 4.099032 4.582082 3.798091 2.546468 3.019078 46 H 4.247934 7.379912 6.214288 2.662282 3.061599 47 H 4.429265 8.570768 6.827298 3.900318 2.516913 48 H 3.068388 7.874454 5.718096 3.756727 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309170 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758636 4.297478 4.956860 2.475171 0.000000 41 H 8.213064 8.815016 10.103615 7.350924 5.444950 42 H 11.085362 12.244284 13.926218 11.589061 9.497631 43 H 9.711222 11.158552 13.134041 11.550459 9.235056 44 H 6.035325 7.109056 9.065057 8.302760 6.104981 45 H 4.819074 5.519140 7.341684 6.673110 4.592444 46 H 5.809592 6.874469 8.449171 6.369744 4.033457 47 H 5.372393 6.959697 8.856053 7.531682 5.145069 48 H 6.701137 8.108012 9.919670 8.081809 5.695766 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459627 5.965290 4.514086 0.000000 45 H 4.563385 7.190073 6.074727 1.773867 0.000000 46 H 3.492367 6.400431 6.061854 4.762898 4.395574 47 H 4.894381 6.878344 5.989843 4.918708 4.817706 48 H 3.550513 5.137168 4.551642 4.417713 4.731352 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210772960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000032 0.000006 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1100 308. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000170 -0.000001111 -0.000000724 2 9 -0.000000077 -0.000000181 -0.000000165 3 9 0.000000933 0.000001395 0.000000568 4 8 0.000000200 0.000000421 0.000000072 5 7 -0.000000385 -0.000000380 0.000000582 6 7 -0.000001108 0.000000847 0.000000449 7 7 -0.000000177 0.000000347 0.000000681 8 7 -0.000000093 -0.000000299 -0.000000571 9 7 -0.000000432 -0.000000024 -0.000000074 10 6 -0.000000975 0.000000805 0.000001482 11 6 -0.000001429 0.000000834 0.000001458 12 6 -0.000000064 0.000000028 0.000000124 13 6 0.000000013 0.000000140 0.000000002 14 6 0.000000328 -0.000000298 -0.000000452 15 6 0.000000755 -0.000000215 -0.000000556 16 6 0.000000353 -0.000000647 -0.000000267 17 6 -0.000000292 -0.000000992 -0.000000661 18 6 -0.000000090 -0.000000630 -0.000000701 19 6 -0.000000071 -0.000000218 0.000000082 20 6 -0.000000160 -0.000000545 -0.000000336 21 6 -0.000000352 -0.000000899 -0.000000266 22 6 -0.000000369 -0.000000742 -0.000000416 23 6 -0.000000268 -0.000000320 -0.000000062 24 6 0.000000078 -0.000000060 0.000000107 25 6 0.000000142 -0.000000110 -0.000000313 26 6 0.000000283 0.000000318 0.000000055 27 6 0.000000380 0.000000796 0.000000465 28 6 0.000000777 0.000000985 0.000000288 29 6 0.000000590 0.000000823 0.000000319 30 6 0.000000315 0.000000400 0.000000220 31 6 0.000000426 0.000000085 -0.000000035 32 1 -0.000000956 0.000000864 0.000001270 33 1 -0.000000699 0.000000541 0.000000628 34 1 0.000000102 0.000000205 0.000000105 35 1 0.000000195 -0.000000478 -0.000000448 36 1 -0.000000397 -0.000001323 -0.000000848 37 1 -0.000000645 -0.000001139 -0.000000567 38 1 -0.000000665 -0.000000938 -0.000000413 39 1 0.000000285 0.000000285 0.000000044 40 1 0.000000330 0.000000061 -0.000000123 41 1 0.000000615 0.000000900 0.000000394 42 1 0.000000778 0.000001022 0.000000348 43 1 0.000000300 0.000000278 0.000000017 44 1 -0.000000512 -0.000000261 0.000000128 45 1 -0.000000551 -0.000000242 0.000000004 46 1 0.000000887 0.000000102 -0.000000503 47 1 0.000000927 -0.000000423 -0.000000879 48 1 0.000000945 -0.000000005 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001482 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000085 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= -4.09D-11 DEPred=-3.00D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.21606807D-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= 2.41177670D-03 Quartic linear search produced a step of -0.17538. Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 0.00000 -0.00000 3.23901 R3 2.55894 0.00000 -0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 -0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 -0.00000 -0.00000 -0.00000 2.54772 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49331 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 -0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 -0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 -0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 -0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 -0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 -0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 0.00000 -0.00000 1.56401 A2 1.86141 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.755417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972949 6.685668 2 9 0 -2.018486 10.802734 2.800194 3 9 0 2.366571 9.395214 -0.054848 4 8 0 1.083376 8.432575 4.455565 5 7 0 1.115337 11.190448 5.099051 6 7 0 2.097025 10.918150 5.982094 7 7 0 2.730056 12.575640 4.579124 8 7 0 -0.484682 7.382125 6.489048 9 7 0 3.758514 4.215880 11.982166 10 6 0 3.039220 11.773534 5.629283 11 6 0 1.511150 12.175287 4.271200 12 6 0 -0.112700 10.433344 5.106647 13 6 0 -0.057031 9.194294 4.172752 14 6 0 -1.349039 8.335056 4.371639 15 6 0 -1.352179 7.108870 3.451823 16 6 0 -1.469126 7.889809 5.802130 17 6 0 -2.181900 7.279886 8.045548 18 6 0 -0.861543 7.036544 7.767929 19 6 0 2.977802 4.698300 11.269396 20 6 0 0.125555 6.445498 8.681324 21 6 0 -0.111903 6.374181 10.061046 22 6 0 0.817379 5.800578 10.912231 23 6 0 2.015282 5.290120 10.393834 24 6 0 2.267863 5.364727 9.018332 25 6 0 1.329327 5.937646 8.175092 26 6 0 0.056487 9.651385 2.723856 27 6 0 1.173929 9.306745 1.963451 28 6 0 1.281479 9.742302 0.651786 29 6 0 0.308409 10.522356 0.047125 30 6 0 -0.810993 10.873877 0.793775 31 6 0 -0.916154 10.437342 2.103757 32 1 0 3.982977 11.823856 6.155252 33 1 0 0.886138 12.564627 3.479443 34 1 0 0.931538 8.013621 5.323169 35 1 0 -2.212459 8.963233 4.133949 36 1 0 -2.731954 7.071833 8.951954 37 1 0 -1.024023 6.787099 10.479756 38 1 0 0.627635 5.752009 11.979096 39 1 0 3.196205 4.971171 8.618316 40 1 0 1.519949 5.990350 7.109041 41 1 0 1.954610 8.701576 2.407149 42 1 0 0.428274 10.844596 -0.981047 43 1 0 -1.604693 11.481735 0.373496 44 1 0 -0.937377 11.088953 4.820673 45 1 0 -0.265800 10.108326 6.137471 46 1 0 -0.463417 6.500618 3.634180 47 1 0 -2.239527 6.496792 3.633172 48 1 0 -1.354681 7.415220 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641971 4.240219 4.787180 0.000000 5 N 5.430702 3.905882 5.599207 2.832129 0.000000 6 N 5.895823 5.203388 6.231907 3.088019 1.348193 7 N 7.617039 5.371819 5.632133 4.460023 2.190068 8 N 2.554162 5.259350 7.416519 2.774402 4.358380 9 N 9.345094 12.691295 13.177735 9.032530 10.149298 10 C 7.181391 5.875933 6.198242 4.045361 2.079052 11 C 6.595180 4.062769 5.212988 3.771588 1.346074 12 C 4.082169 3.014663 5.819410 2.420244 1.442685 13 C 4.030383 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875669 2.435815 3.841294 15 C 3.714189 3.809622 5.599394 2.948155 5.045916 16 C 1.736538 4.218832 7.161215 2.936511 4.250645 17 C 1.714008 6.320673 9.527834 4.987855 5.903060 18 C 2.541483 6.340434 8.785208 4.086975 5.318447 19 C 8.186117 11.573867 12.274897 7.997622 9.148219 20 C 3.980877 7.626933 9.489135 4.766858 6.027180 21 C 4.697982 8.715912 10.844390 6.089918 7.023101 22 C 6.071661 9.943281 11.644665 6.977585 7.933003 23 C 6.761598 10.213891 11.231658 6.782810 7.978628 24 C 6.292321 9.306447 9.928604 5.624371 7.115343 25 C 4.977392 7.985390 8.986799 4.485537 6.090956 26 C 5.255762 2.374225 3.622611 2.353468 3.021825 27 C 6.417354 3.623484 2.346008 2.642537 3.658381 28 C 7.585749 4.077983 1.340607 4.027824 4.680053 29 C 7.827124 3.615584 2.348804 4.939849 5.159403 30 C 6.910547 2.342822 3.606040 4.791377 4.727194 31 C 5.590324 1.354131 4.064713 3.680789 3.696743 32 H 7.958672 6.951019 6.861225 4.774663 3.120917 33 H 6.794840 3.464461 4.972733 4.250361 2.136359 34 H 4.125042 4.779874 5.735083 0.975353 3.190021 35 H 2.837853 2.280415 6.220944 3.353738 4.118997 36 H 2.449670 7.229994 10.607334 6.051932 6.827115 37 H 4.422244 8.722956 11.369973 6.590873 7.274499 38 H 6.770292 10.805741 12.693016 7.999791 8.783479 39 H 7.118045 9.749394 9.771603 5.811528 7.442758 40 H 4.918926 7.365170 7.976915 3.632629 5.589704 41 H 6.558011 4.511634 2.590806 2.242191 3.761010 42 H 8.861001 4.504017 2.591438 5.983624 6.128561 43 H 7.348250 2.553650 4.506439 5.760762 5.460245 44 H 4.157630 2.309341 6.128257 3.357542 2.073989 45 H 3.482622 3.832954 6.766293 2.730792 2.038834 46 H 4.209650 4.649944 5.476901 2.607623 5.160699 47 H 3.466759 4.391339 6.574077 3.932590 5.952673 48 H 4.608268 3.474730 4.879396 3.345543 5.255729 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407458 6.399605 0.000000 9 N 9.147777 11.213757 7.629165 0.000000 10 C 1.320563 1.357126 5.695748 9.899224 0.000000 11 C 2.202454 1.319406 5.645937 11.307600 2.083457 12 C 2.425764 3.598469 3.370362 10.045691 3.464658 13 C 3.299297 4.400738 2.971880 10.016483 4.284942 14 C 4.597967 5.887667 2.477623 10.048623 5.715034 15 C 5.727992 6.915274 3.170482 10.356414 6.766446 16 C 4.681952 6.409827 1.303353 8.889253 5.953013 17 C 5.983645 8.011767 2.305145 7.757164 7.300089 18 C 5.197037 7.331415 1.377311 6.860092 6.498371 19 C 8.210838 10.337969 6.484091 1.162016 9.048402 20 C 5.583651 7.822411 2.460840 5.391210 6.796496 21 C 6.493448 8.751360 3.730159 4.830019 7.663100 22 C 7.220338 9.469321 4.874546 3.508034 8.277820 23 C 7.151563 9.348826 5.086615 2.591456 8.110736 24 C 6.331543 8.480416 4.247785 3.510868 7.290641 25 C 5.495818 7.678280 2.867035 4.833140 6.592606 26 C 4.047791 4.375072 4.429343 11.356320 4.673512 27 C 4.426988 4.466424 5.190008 11.531332 4.796111 28 C 5.519051 5.054717 6.539373 12.847356 5.656062 29 C 6.211253 5.533477 7.210300 13.932698 6.339027 30 C 5.947872 5.455629 6.688419 13.798166 6.246251 31 C 4.934767 4.898429 5.362024 12.575455 5.464405 32 H 2.099309 2.149225 6.308753 9.585646 1.081598 33 H 3.231160 2.146963 6.147780 12.257586 3.143788 34 H 3.198255 4.959867 1.940036 8.170488 4.321223 35 H 5.080255 6.138087 3.321386 10.944605 6.141168 36 H 6.850786 8.902083 3.348495 7.711343 8.151845 37 H 6.858243 9.078424 4.070712 5.633921 8.056151 38 H 8.050600 10.283078 5.833966 3.487420 9.077148 39 H 6.597304 8.623243 4.888293 3.493156 7.431763 40 H 5.087852 7.157575 2.517931 5.648651 6.159795 41 H 4.208767 4.508565 4.934876 10.726438 4.582079 42 H 7.160690 6.261806 8.283992 14.935704 7.167735 43 H 6.743643 6.137913 7.447228 14.707748 7.019570 44 H 3.253563 3.964675 4.090107 10.980778 4.115316 45 H 2.502579 4.182253 2.757478 9.223690 3.735549 46 H 5.619890 6.927993 2.987940 9.629828 6.637209 47 H 6.623559 7.908475 3.466890 10.530182 7.726165 48 H 6.082401 6.931887 4.177894 11.320041 6.979324 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564330 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439772 2.965325 2.520032 1.502987 2.479412 17 C 7.200645 4.781530 4.814413 3.912116 4.671188 18 C 6.653080 4.379662 4.269476 3.668593 4.344505 19 C 10.345587 8.967799 8.932331 8.917769 9.256026 20 C 7.362035 5.360783 5.283601 4.931353 5.474617 21 C 8.355206 6.404911 6.529017 6.143688 6.764605 22 C 9.231551 7.485477 7.596214 7.341409 7.878850 23 C 9.227477 7.676940 7.631443 7.540367 7.927115 24 C 8.336163 6.830757 6.599270 6.595195 6.865330 25 C 7.360815 5.630816 5.342889 5.233304 5.556213 26 C 3.298545 2.513518 1.523521 2.534445 2.996441 27 C 3.697020 3.578312 2.531584 3.620624 3.664305 28 C 4.367187 4.718799 3.806458 4.768362 4.659541 29 C 4.692715 5.077797 4.349494 5.121800 5.099158 30 C 4.379326 4.391189 3.847979 4.419979 4.640407 31 C 3.689182 3.108520 2.562030 3.122544 3.617475 32 H 3.127792 4.450581 5.212156 6.616902 7.616003 33 H 1.081251 2.861440 3.567828 4.866344 5.897127 34 H 4.331519 2.644309 1.922164 2.491939 3.088020 35 H 4.919491 2.741597 2.168124 1.093890 2.155003 36 H 8.121493 5.739916 5.873740 4.948482 5.670678 37 H 8.602666 6.557127 6.819675 6.309588 7.042944 38 H 10.072278 8.348267 8.559037 8.273620 8.858618 39 H 8.581149 7.288073 6.941279 7.071721 7.207648 40 H 6.804915 5.139584 4.623194 4.606746 4.782828 41 H 3.967116 3.815767 2.721548 3.861043 3.816138 42 H 5.525346 6.125504 5.433292 6.173158 6.064322 43 H 5.038014 5.072266 4.697019 5.094320 5.353673 44 H 2.734471 1.091648 2.187360 2.820469 4.229287 45 H 3.303461 1.091639 2.176962 2.726914 4.170091 46 H 6.042068 4.213964 2.776886 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238155 2.825147 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716848 1.401822 22 C 5.975460 4.404758 3.772668 2.451532 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761870 2.452637 2.423041 25 C 4.156107 3.761263 2.484606 3.718625 1.401161 26 C 3.860882 6.241377 5.755245 10.300164 6.765642 27 C 4.871232 7.236135 6.556594 10.540035 7.376696 28 C 6.125651 8.527966 7.909056 11.876579 8.756630 29 C 6.573433 8.982763 8.551637 12.922255 9.550058 30 C 5.866976 8.208798 7.960308 12.737007 9.094014 31 C 4.524783 6.846643 6.606909 11.493843 7.764301 32 H 6.732521 7.888383 6.999176 8.828273 7.084312 33 H 5.726785 7.628281 7.211463 11.266656 8.067329 34 H 2.451106 4.200383 3.185384 7.108880 3.792866 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490733 1.080471 2.213956 6.603447 2.937838 37 H 4.826414 2.740234 2.728118 4.582708 2.161615 38 H 6.864511 5.069585 4.647754 2.671565 3.407097 39 H 6.181801 5.880667 4.631872 2.674021 3.406832 40 H 3.774988 4.030339 2.683311 4.593831 2.150249 41 H 4.889461 7.136068 6.280208 9.778168 6.913798 42 H 7.638219 10.049856 9.628576 13.940962 10.620976 43 H 6.510789 8.766362 8.659656 13.628459 9.868001 44 H 3.388294 5.143700 5.011396 9.887118 6.131567 45 H 2.546029 3.913089 3.528335 8.131788 4.476679 46 H 2.764292 4.797981 4.187314 8.566614 5.081692 47 H 2.690426 4.481698 4.391626 9.421624 5.574951 48 H 3.434131 5.704591 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037586 9.080592 9.038035 7.930073 6.717734 27 C 8.707718 9.617743 9.376167 8.155216 7.068200 28 C 10.090587 11.001332 10.736289 9.493957 8.430767 29 C 10.847241 11.857688 11.719390 10.532007 9.387528 30 C 10.325614 11.435606 11.459812 10.366939 9.134067 31 C 8.970761 10.104154 10.188846 9.147718 7.883562 32 H 7.856350 8.302393 8.032877 7.270433 6.765285 33 H 9.090391 10.050046 10.099615 9.188418 8.134028 34 H 5.120939 6.012338 5.856928 4.738844 3.549842 35 H 6.800442 8.070155 8.399506 7.541865 6.166786 36 H 2.929415 4.249299 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262529 9.057897 8.684978 7.412182 6.426465 42 H 11.924942 12.924534 12.757692 11.549920 10.427125 43 H 11.052790 12.215028 12.322642 11.275978 10.010509 44 H 7.097323 8.255492 8.567659 7.788496 6.551796 45 H 5.418668 6.521372 6.821661 6.100864 4.908247 46 H 6.437714 7.422973 7.300834 6.143227 4.914341 47 H 6.771955 7.925533 8.078737 7.113233 5.803309 48 H 7.827888 8.929391 8.929059 7.816112 6.534952 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649020 5.638953 6.474496 7.246073 7.254656 33 H 3.121892 3.604837 4.014656 4.035524 3.598847 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758628 4.036915 4.993998 5.048542 4.095293 36 H 7.295115 8.312035 9.598533 10.022271 9.203342 37 H 8.338203 9.149156 10.518439 11.160973 10.515006 38 H 10.059365 10.641792 12.027382 12.854185 12.386064 39 H 8.155176 8.195976 9.481322 10.612273 10.588815 40 H 5.897012 6.131501 7.471958 8.478064 8.316532 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729654 3.974619 4.910847 4.965862 4.034617 45 H 3.459109 4.487516 5.711462 6.131351 5.425716 46 H 3.320591 3.653298 4.737916 5.443993 5.226289 47 H 4.006244 4.726044 5.640876 5.962959 5.409414 48 H 2.663617 3.188233 3.928227 4.239072 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506805 0.000000 33 H 3.109037 4.159219 0.000000 34 H 4.433170 4.951922 4.910503 0.000000 35 H 2.824019 7.117040 4.795803 3.492953 0.000000 36 H 7.843570 8.688703 8.556270 5.241777 5.201965 37 H 9.137465 8.315066 9.275394 5.649688 6.813017 38 H 11.038929 9.057749 10.895994 7.036236 8.940046 39 H 9.446163 7.324274 9.455422 5.024263 8.080826 40 H 7.124830 6.403594 7.536366 2.762100 5.623173 41 H 3.368415 5.283103 4.149049 3.165933 4.518270 42 H 3.389596 8.032535 4.802511 6.928985 6.056087 43 H 2.135099 8.047845 4.125991 6.554353 4.566535 44 H 2.794044 5.150832 2.702170 3.633594 2.572180 45 H 4.099032 4.582081 3.798091 2.546467 3.019076 46 H 4.247936 7.379911 6.214294 2.662285 3.061599 47 H 4.429262 8.570767 6.827301 3.900322 2.516911 48 H 3.068387 7.874451 5.718099 3.756726 2.475629 36 37 38 39 40 36 H 0.000000 37 H 2.309173 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956860 2.475171 0.000000 41 H 8.213064 8.815014 10.103612 7.350923 5.444949 42 H 11.085364 12.244283 13.926217 11.589061 9.497631 43 H 9.711226 11.158552 13.134040 11.550460 9.235057 44 H 6.035333 7.109056 9.065057 8.302761 6.104984 45 H 4.819079 5.519138 7.341683 6.673112 4.592447 46 H 5.809584 6.874465 8.449168 6.369745 4.033457 47 H 5.372392 6.959701 8.856058 7.531690 5.145076 48 H 6.701135 8.108012 9.919669 8.081808 5.695765 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459625 5.965289 4.514086 0.000000 45 H 4.563384 7.190072 6.074727 1.773867 0.000000 46 H 3.492374 6.400436 6.061856 4.762901 4.395575 47 H 4.894384 6.878342 5.989839 4.918709 4.817706 48 H 3.550512 5.137167 4.551641 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210310918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000007 -0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3247 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001064 -0.000000785 2 9 -0.000000062 -0.000000217 -0.000000153 3 9 0.000000928 0.000001386 0.000000579 4 8 0.000000292 0.000000351 0.000000115 5 7 -0.000000862 0.000000535 0.000000930 6 7 -0.000000600 0.000000163 0.000000390 7 7 -0.000001010 0.000001032 0.000001403 8 7 -0.000000015 -0.000000470 -0.000000374 9 7 -0.000000275 -0.000000123 0.000000062 10 6 -0.000000831 0.000000685 0.000001165 11 6 -0.000000568 0.000000019 0.000000391 12 6 -0.000000392 0.000000033 0.000000243 13 6 0.000000099 0.000000129 0.000000037 14 6 0.000000316 -0.000000267 -0.000000388 15 6 0.000000805 -0.000000141 -0.000000518 16 6 0.000000079 -0.000000555 -0.000000511 17 6 -0.000000155 -0.000001017 -0.000000715 18 6 -0.000000045 -0.000000684 -0.000000402 19 6 -0.000000073 -0.000000214 0.000000097 20 6 -0.000000133 -0.000000543 -0.000000374 21 6 -0.000000463 -0.000000862 -0.000000536 22 6 -0.000000530 -0.000000656 -0.000000293 23 6 -0.000000220 -0.000000333 -0.000000168 24 6 0.000000041 -0.000000024 -0.000000192 25 6 0.000000052 -0.000000046 -0.000000156 26 6 0.000000304 0.000000317 0.000000112 27 6 0.000000530 0.000000755 0.000000334 28 6 0.000000736 0.000000987 0.000000364 29 6 0.000000643 0.000000808 0.000000297 30 6 0.000000345 0.000000413 0.000000156 31 6 0.000000219 0.000000228 0.000000008 32 1 -0.000001016 0.000000876 0.000001293 33 1 -0.000000638 0.000000449 0.000000723 34 1 0.000000180 0.000000184 0.000000029 35 1 0.000000168 -0.000000439 -0.000000486 36 1 -0.000000359 -0.000001332 -0.000000867 37 1 -0.000000613 -0.000001123 -0.000000554 38 1 -0.000000651 -0.000000925 -0.000000321 39 1 0.000000282 0.000000255 0.000000074 40 1 0.000000321 0.000000045 -0.000000125 41 1 0.000000603 0.000000893 0.000000380 42 1 0.000000770 0.000001010 0.000000371 43 1 0.000000303 0.000000267 0.000000038 44 1 -0.000000547 -0.000000214 0.000000094 45 1 -0.000000635 -0.000000293 0.000000127 46 1 0.000000929 0.000000092 -0.000000516 47 1 0.000000938 -0.000000394 -0.000000833 48 1 0.000000934 0.000000022 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 RMS 0.000000566 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 0.000000044 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= 2.41D-11 DEPred=-9.76D-12 R=-2.47D+00 Trust test=-2.47D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.01571623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177669D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 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0.00000 3.13921 D30 0.90108 -0.00000 0.00000 -0.00001 -0.00001 0.90108 D31 3.01985 -0.00000 0.00000 -0.00000 -0.00000 3.01985 D32 -1.15019 0.00000 0.00000 -0.00000 -0.00000 -1.15020 D33 3.03379 -0.00000 0.00000 -0.00001 -0.00001 3.03379 D34 -1.13063 -0.00000 0.00000 -0.00001 -0.00001 -1.13063 D35 0.98252 -0.00000 0.00000 -0.00001 -0.00001 0.98251 D36 -1.16051 -0.00000 0.00000 -0.00001 -0.00001 -1.16052 D37 0.95825 -0.00000 0.00000 -0.00001 -0.00001 0.95825 D38 3.07139 -0.00000 0.00000 -0.00001 -0.00001 3.07139 D39 -1.04338 0.00000 0.00000 -0.00000 -0.00000 -1.04338 D40 1.08499 0.00000 0.00000 -0.00000 -0.00000 1.08499 D41 -3.13419 0.00000 0.00000 -0.00000 -0.00000 -3.13419 D42 3.12512 -0.00000 0.00000 -0.00000 -0.00000 3.12512 D43 -1.02970 -0.00000 0.00000 -0.00000 -0.00000 -1.02970 D44 1.03431 -0.00000 0.00000 -0.00000 -0.00000 1.03431 D45 1.01971 0.00000 0.00000 -0.00000 -0.00000 1.01971 D46 -3.13511 0.00000 0.00000 -0.00000 -0.00000 -3.13511 D47 -1.07110 -0.00000 0.00000 -0.00000 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-3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 -0.00000 0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 0.00000 0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D92 -3.12994 0.00000 0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D96 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00430 0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12462 0.00000 0.00000 0.00000 0.00000 -3.12462 D102 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.922471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972963 6.685674 2 9 0 -2.018489 10.802731 2.800189 3 9 0 2.366573 9.395211 -0.054847 4 8 0 1.083375 8.432577 4.455565 5 7 0 1.115336 11.190447 5.099051 6 7 0 2.097022 10.918147 5.982097 7 7 0 2.730057 12.575639 4.579132 8 7 0 -0.484683 7.382124 6.489048 9 7 0 3.758515 4.215872 11.982159 10 6 0 3.039217 11.773532 5.629292 11 6 0 1.511155 12.175283 4.271198 12 6 0 -0.112703 10.433346 5.106643 13 6 0 -0.057033 9.194295 4.172751 14 6 0 -1.349040 8.335057 4.371639 15 6 0 -1.352179 7.108869 3.451826 16 6 0 -1.469126 7.889812 5.802131 17 6 0 -2.181897 7.279899 8.045554 18 6 0 -0.861542 7.036548 7.767931 19 6 0 2.977804 4.698295 11.269392 20 6 0 0.125555 6.445500 8.681324 21 6 0 -0.111906 6.374171 10.061045 22 6 0 0.817376 5.800566 10.912228 23 6 0 2.015284 5.290117 10.393831 24 6 0 2.267868 5.364736 9.018330 25 6 0 1.329331 5.937658 8.175092 26 6 0 0.056486 9.651384 2.723855 27 6 0 1.173929 9.306744 1.963451 28 6 0 1.281479 9.742299 0.651785 29 6 0 0.308409 10.522351 0.047122 30 6 0 -0.810994 10.873872 0.793772 31 6 0 -0.916155 10.437339 2.103754 32 1 0 3.982972 11.823855 6.155265 33 1 0 0.886147 12.564623 3.479439 34 1 0 0.931537 8.013623 5.323169 35 1 0 -2.212460 8.963233 4.133949 36 1 0 -2.731949 7.071853 8.951962 37 1 0 -1.024030 6.787080 10.479756 38 1 0 0.627630 5.751988 11.979093 39 1 0 3.196213 4.971188 8.618314 40 1 0 1.519956 5.990370 7.109042 41 1 0 1.954610 8.701577 2.407151 42 1 0 0.428275 10.844590 -0.981050 43 1 0 -1.604694 11.481729 0.373491 44 1 0 -0.937377 11.088957 4.820664 45 1 0 -0.265809 10.108331 6.137468 46 1 0 -0.463415 6.500621 3.634179 47 1 0 -2.239524 6.496788 3.633180 48 1 0 -1.354687 7.415218 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898404 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430692 3.905886 5.599208 2.832126 0.000000 6 N 5.895809 5.203391 6.231908 3.088014 1.348193 7 N 7.617028 5.371828 5.632140 4.460022 2.190068 8 N 2.554162 5.259352 7.416518 2.774403 4.358380 9 N 9.345095 12.691298 13.177730 9.032530 10.149299 10 C 7.181378 5.875939 6.198249 4.045359 2.079053 11 C 6.595172 4.062776 5.212984 3.771582 1.346074 12 C 4.082161 3.014663 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875669 2.435816 3.841293 15 C 3.714193 3.809621 5.599396 2.948155 5.045915 16 C 1.736538 4.218833 7.161215 2.936511 4.250642 17 C 1.714008 6.320672 9.527833 4.987854 5.903051 18 C 2.541483 6.340434 8.785207 4.086975 5.318443 19 C 8.186118 11.573869 12.274893 7.997622 9.148220 20 C 3.980877 7.626935 9.489133 4.766858 6.027178 21 C 4.697981 8.715918 10.844391 6.089921 7.023107 22 C 6.071661 9.943287 11.644665 6.977588 7.933008 23 C 6.761599 10.213893 11.231655 6.782810 7.978627 24 C 6.292322 9.306445 9.928596 5.624367 7.115335 25 C 4.977392 7.985387 8.986793 4.485532 6.090945 26 C 5.255760 2.374225 3.622611 2.353468 3.021827 27 C 6.417353 3.623484 2.346008 2.642537 3.658381 28 C 7.585748 4.077983 1.340607 4.027823 4.680054 29 C 7.827123 3.615584 2.348804 4.939848 5.159406 30 C 6.910546 2.342822 3.606040 4.791376 4.727197 31 C 5.590322 1.354131 4.064713 3.680789 3.696746 32 H 7.958657 6.951025 6.861235 4.774663 3.120918 33 H 6.794836 3.464470 4.972726 4.250355 2.136359 34 H 4.125041 4.779874 5.735082 0.975353 3.190019 35 H 2.837853 2.280415 6.220945 3.353738 4.118996 36 H 2.449670 7.229992 10.607334 6.051930 6.827104 37 H 4.422243 8.722966 11.369978 6.590879 7.274511 38 H 6.770292 10.805749 12.693018 7.999796 8.783489 39 H 7.118046 9.749388 9.771592 5.811521 7.442744 40 H 4.918927 7.365163 7.976905 3.632619 5.589685 41 H 6.558010 4.511634 2.590806 2.242189 3.761008 42 H 8.861001 4.504018 2.591438 5.983623 6.128564 43 H 7.348249 2.553650 4.506439 5.760762 5.460250 44 H 4.157628 2.309339 6.128252 3.357542 2.073989 45 H 3.482609 3.832950 6.766294 2.730796 2.038835 46 H 4.209658 4.649940 5.476896 2.607621 5.160695 47 H 3.466765 4.391341 6.574080 3.932589 5.952672 48 H 4.608270 3.474727 4.879402 3.345548 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407455 6.399604 0.000000 9 N 9.147776 11.213752 7.629165 0.000000 10 C 1.320563 1.357126 5.695745 9.899219 0.000000 11 C 2.202454 1.319406 5.645937 11.307598 2.083457 12 C 2.425765 3.598468 3.370366 10.045697 3.464658 13 C 3.299295 4.400739 2.971881 10.016484 4.284943 14 C 4.597964 5.887668 2.477622 10.048623 5.715033 15 C 5.727989 6.915276 3.170479 10.356410 6.766446 16 C 4.681945 6.409824 1.303353 8.889253 5.953009 17 C 5.983631 8.011756 2.305145 7.757166 7.300074 18 C 5.197029 7.331408 1.377311 6.860092 6.498362 19 C 8.210835 10.337964 6.484091 1.162016 9.048396 20 C 5.583644 7.822405 2.460840 5.391210 6.796488 21 C 6.493451 8.751362 3.730161 4.830020 7.663101 22 C 7.220341 9.469322 4.874547 3.508034 8.277821 23 C 7.151559 9.348821 5.086615 2.591456 8.110730 24 C 6.331530 8.480402 4.247783 3.510869 7.290626 25 C 5.495803 7.678265 2.867033 4.833140 6.592589 26 C 4.047791 4.375078 4.429343 11.356320 4.673517 27 C 4.426989 4.466430 5.190008 11.531330 4.796115 28 C 5.519053 5.054725 6.539372 12.847353 5.656069 29 C 6.211257 5.533488 7.210300 13.932696 6.339036 30 C 5.947876 5.455640 6.688419 13.798166 6.246260 31 C 4.934770 4.898438 5.362025 12.575456 5.464412 32 H 2.099310 2.149225 6.308750 9.585639 1.081598 33 H 3.231160 2.146963 6.147781 12.257585 3.143788 34 H 3.198249 4.959864 1.940038 8.170488 4.321219 35 H 5.080253 6.138090 3.321386 10.944605 6.141168 36 H 6.850769 8.902068 3.348495 7.711346 8.151827 37 H 6.858252 9.078433 4.070715 5.633921 8.056158 38 H 8.050607 10.283085 5.833968 3.487421 9.077154 39 H 6.597286 8.623223 4.888290 3.493157 7.431742 40 H 5.087828 7.157552 2.517926 5.648651 6.159770 41 H 4.208765 4.508567 4.934875 10.726435 4.582081 42 H 7.160694 6.261817 8.283992 14.935702 7.167745 43 H 6.743648 6.137926 7.447229 14.707749 7.019580 44 H 3.253564 3.964673 4.090116 10.980788 4.115315 45 H 2.502581 4.182253 2.757484 9.223701 3.735550 46 H 5.619883 6.927990 2.987939 9.629826 6.637205 47 H 6.623553 7.908476 3.466882 10.530172 7.726163 48 H 6.082402 6.931895 4.177892 11.320039 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965325 2.520032 1.502987 2.479412 17 C 7.200637 4.781525 4.814411 3.912116 4.671190 18 C 6.653076 4.379663 4.269476 3.668593 4.344504 19 C 10.345584 8.967804 8.932332 8.917769 9.256023 20 C 7.362032 5.360786 5.283601 4.931353 5.474615 21 C 8.355212 6.404921 6.529021 6.143689 6.764602 22 C 9.231556 7.485487 7.596218 7.341410 7.878847 23 C 9.227474 7.676945 7.631443 7.540366 7.927112 24 C 8.336152 6.830756 6.599267 6.595193 6.865327 25 C 7.360803 5.630813 5.342885 5.233302 5.556211 26 C 3.298546 2.513518 1.523521 2.534445 2.996441 27 C 3.697017 3.578311 2.531584 3.620624 3.664306 28 C 4.367186 4.718798 3.806458 4.768362 4.659542 29 C 4.692718 5.077796 4.349493 5.121801 5.099158 30 C 4.379331 4.391188 3.847978 4.419979 4.640407 31 C 3.689187 3.108520 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212157 6.616901 7.616003 33 H 1.081251 2.861439 3.567826 4.866345 5.897127 34 H 4.331514 2.644311 1.922164 2.491939 3.088020 35 H 4.919493 2.741596 2.168124 1.093890 2.155003 36 H 8.121483 5.739910 5.873738 4.948482 5.670682 37 H 8.602679 6.557142 6.819683 6.309592 7.042942 38 H 10.072288 8.348280 8.559043 8.273622 8.858615 39 H 8.581132 7.288068 6.941273 7.071717 7.207645 40 H 6.804894 5.139573 4.623184 4.606742 4.782827 41 H 3.967110 3.815766 2.721548 3.861044 3.816139 42 H 5.525349 6.125503 5.433292 6.173159 6.064323 43 H 5.038021 5.072265 4.697019 5.094320 5.353673 44 H 2.734470 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042062 4.213963 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238156 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719912 3.027774 2.501814 3.716849 1.401822 22 C 5.975461 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941108 3.761870 2.452637 2.423041 25 C 4.156106 3.761265 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540033 7.376695 28 C 6.125651 8.527966 7.909055 11.876576 8.756628 29 C 6.573433 8.982762 8.551637 12.922253 9.550057 30 C 5.866977 8.208797 7.960308 12.737007 9.094014 31 C 4.524783 6.846642 6.606910 11.493844 7.764301 32 H 6.732516 7.888366 6.999165 8.828264 7.084302 33 H 5.726785 7.628276 7.211462 11.266654 8.067328 34 H 2.451106 4.200381 3.185384 7.108880 3.792865 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603449 2.937838 37 H 4.826417 2.740231 2.728119 4.582709 2.161615 38 H 6.864513 5.069584 4.647754 2.671565 3.407098 39 H 6.181799 5.880669 4.631872 2.674021 3.406832 40 H 3.774985 4.030342 2.683311 4.593831 2.150248 41 H 4.889461 7.136066 6.280206 9.778164 6.913796 42 H 7.638219 10.049855 9.628576 13.940959 10.620975 43 H 6.510790 8.766361 8.659656 13.628460 9.868002 44 H 3.388298 5.143701 5.011402 9.887127 6.131575 45 H 2.546026 3.913082 3.528336 8.131798 4.476684 46 H 2.764295 4.797988 4.187318 8.566612 5.081693 47 H 2.690423 4.481699 4.391622 9.421614 5.574944 48 H 3.434131 5.704592 5.400960 10.235585 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037590 9.080595 9.038034 7.930068 6.717729 27 C 8.707720 9.617745 9.376165 8.155210 7.068194 28 C 10.090589 11.001333 10.736286 9.493951 8.430761 29 C 10.847245 11.857690 11.719388 10.532001 9.387523 30 C 10.325618 11.435610 11.459812 10.366935 9.134062 31 C 8.970766 10.104158 10.188847 9.147714 7.883558 32 H 7.856348 8.302391 8.032867 7.270415 6.765266 33 H 9.090399 10.050052 10.099614 9.188408 8.134017 34 H 5.120943 6.012341 5.856928 4.738840 3.549837 35 H 6.800444 8.070157 8.399507 7.541863 6.166784 36 H 2.929412 4.249297 5.271602 5.283638 4.287648 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262530 9.057897 8.684975 7.412174 6.426458 42 H 11.924945 12.924536 12.757691 11.549914 10.427119 43 H 11.052795 12.215033 12.322642 11.275974 10.010505 44 H 7.097338 8.255506 8.567668 7.788498 6.551796 45 H 5.418680 6.521385 6.821671 6.100867 4.908248 46 H 6.437714 7.422971 7.300833 6.143226 4.914342 47 H 6.771946 7.925523 8.078728 7.113225 5.803303 48 H 7.827886 8.929389 8.929058 7.816111 6.534951 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638960 6.474506 7.246084 7.254666 33 H 3.121891 3.604831 4.014651 4.035524 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993998 5.048543 4.095294 36 H 7.295112 8.312034 9.598532 10.022269 9.203341 37 H 8.338210 9.149162 10.518445 11.160980 10.515015 38 H 10.059370 10.641795 12.027385 12.854189 12.386070 39 H 8.155168 8.195967 9.481312 10.612264 10.588808 40 H 5.897002 6.131491 7.471948 8.478055 8.316523 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320586 3.653293 4.737911 5.443987 5.226284 47 H 4.006246 4.726046 5.640879 5.962963 5.409418 48 H 2.663620 3.188239 3.928232 4.239074 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506813 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951919 4.910498 0.000000 35 H 2.824019 7.117039 4.795806 3.492953 0.000000 36 H 7.843568 8.688682 8.556264 5.241775 5.201965 37 H 9.137474 8.315070 9.275409 5.649694 6.813022 38 H 11.038936 9.057751 10.896006 7.036241 8.940050 39 H 9.446156 7.324250 9.455406 5.024256 8.080822 40 H 7.124822 6.403567 7.536347 2.762089 5.623169 41 H 3.368415 5.283108 4.149041 3.165931 4.518271 42 H 3.389596 8.032547 4.802511 6.928984 6.056088 43 H 2.135099 8.047855 4.125998 6.554352 4.566536 44 H 2.794040 5.150831 2.702169 3.633597 2.572181 45 H 4.099030 4.582082 3.798091 2.546472 3.019071 46 H 4.247932 7.379908 6.214288 2.662284 3.061599 47 H 4.429265 8.570765 6.827304 3.900318 2.516913 48 H 3.068388 7.874458 5.718102 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309164 0.000000 38 H 4.710874 2.459148 0.000000 39 H 6.298192 4.957104 4.301407 0.000000 40 H 4.758640 4.297478 4.956860 2.475170 0.000000 41 H 8.213062 8.815018 10.103614 7.350913 5.444938 42 H 11.085363 12.244290 13.926221 11.589051 9.497621 43 H 9.711224 11.158561 13.134047 11.550453 9.235048 44 H 6.035332 7.109077 9.065075 8.302759 6.104977 45 H 4.819069 5.519155 7.341699 6.673112 4.592441 46 H 5.809593 6.874465 8.449167 6.369744 4.033459 47 H 5.372395 6.959691 8.856047 7.531683 5.145073 48 H 6.701138 8.108011 9.919667 8.081808 5.695766 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514082 0.000000 45 H 4.563385 7.190071 6.074724 1.773867 0.000000 46 H 3.492370 6.400431 6.061851 4.762900 4.395575 47 H 4.894385 6.878346 5.989843 4.918712 4.817702 48 H 3.550519 5.137170 4.551640 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212453901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1219 607. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 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 -0.000000093 -0.000001100 -0.000000812 2 9 -0.000000012 -0.000000199 -0.000000170 3 9 0.000000943 0.000001385 0.000000567 4 8 0.000000142 0.000000331 0.000000190 5 7 -0.000000253 -0.000000129 0.000000244 6 7 -0.000001027 0.000000639 0.000001109 7 7 -0.000000621 0.000000435 0.000000766 8 7 0.000000175 -0.000000339 -0.000000326 9 7 -0.000000202 -0.000000085 0.000000109 10 6 -0.000000998 0.000000736 0.000000974 11 6 -0.000000995 0.000001037 0.000001342 12 6 -0.000000448 -0.000000070 0.000000149 13 6 0.000000142 0.000000016 -0.000000007 14 6 0.000000282 -0.000000297 -0.000000369 15 6 0.000000796 -0.000000123 -0.000000632 16 6 0.000000023 -0.000000436 -0.000000506 17 6 -0.000000232 -0.000001025 -0.000000696 18 6 -0.000000167 -0.000000735 -0.000000453 19 6 -0.000000317 -0.000000227 -0.000000078 20 6 -0.000000109 -0.000000562 -0.000000346 21 6 -0.000000421 -0.000000818 -0.000000427 22 6 -0.000000504 -0.000000665 -0.000000284 23 6 -0.000000162 -0.000000296 -0.000000132 24 6 0.000000106 -0.000000044 -0.000000111 25 6 0.000000080 -0.000000145 -0.000000171 26 6 0.000000283 0.000000357 0.000000117 27 6 0.000000537 0.000000765 0.000000279 28 6 0.000000709 0.000000968 0.000000389 29 6 0.000000628 0.000000841 0.000000300 30 6 0.000000379 0.000000433 0.000000080 31 6 0.000000199 0.000000124 0.000000050 32 1 -0.000001036 0.000000829 0.000001255 33 1 -0.000000628 0.000000458 0.000000766 34 1 0.000000170 0.000000197 0.000000012 35 1 0.000000187 -0.000000502 -0.000000458 36 1 -0.000000352 -0.000001340 -0.000000909 37 1 -0.000000583 -0.000001133 -0.000000549 38 1 -0.000000650 -0.000000908 -0.000000358 39 1 0.000000269 0.000000249 0.000000059 40 1 0.000000320 0.000000035 -0.000000141 41 1 0.000000597 0.000000894 0.000000359 42 1 0.000000755 0.000001014 0.000000376 43 1 0.000000305 0.000000274 0.000000031 44 1 -0.000000479 -0.000000276 0.000000174 45 1 -0.000000522 -0.000000227 0.000000102 46 1 0.000000935 0.000000061 -0.000000466 47 1 0.000000915 -0.000000416 -0.000000866 48 1 0.000000935 0.000000017 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000569 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 0.000000052 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= -8.19D-12 DEPred=-8.92D-12 R= 9.17D-01 Trust test= 9.17D-01 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-7.73318433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23604 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00363 D9 3.10720 -0.00000 0.00000 -0.00001 -0.00001 3.10720 D10 -0.00518 0.00000 0.00000 0.00001 0.00001 -0.00517 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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 0.000012 0.000004 NO Predicted change in Energy=-1.257583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972953 6.685668 2 9 0 -2.018489 10.802731 2.800192 3 9 0 2.366573 9.395219 -0.054848 4 8 0 1.083375 8.432576 4.455564 5 7 0 1.115334 11.190445 5.099055 6 7 0 2.097019 10.918146 5.982102 7 7 0 2.730056 12.575636 4.579134 8 7 0 -0.484682 7.382122 6.489046 9 7 0 3.758515 4.215881 11.982164 10 6 0 3.039216 11.773528 5.629293 11 6 0 1.511150 12.175287 4.271207 12 6 0 -0.112704 10.433343 5.106645 13 6 0 -0.057032 9.194293 4.172750 14 6 0 -1.349039 8.335053 4.371636 15 6 0 -1.352176 7.108867 3.451821 16 6 0 -1.469126 7.889807 5.802127 17 6 0 -2.181897 7.279892 8.045549 18 6 0 -0.861542 7.036545 7.767928 19 6 0 2.977803 4.698301 11.269395 20 6 0 0.125556 6.445499 8.681323 21 6 0 -0.111897 6.374192 10.061046 22 6 0 0.817385 5.800589 10.912231 23 6 0 2.015283 5.290121 10.393833 24 6 0 2.267860 5.364718 9.018329 25 6 0 1.329323 5.937638 8.175089 26 6 0 0.056486 9.651385 2.723855 27 6 0 1.173929 9.306747 1.963450 28 6 0 1.281479 9.742305 0.651785 29 6 0 0.308409 10.522358 0.047124 30 6 0 -0.810995 10.873877 0.793774 31 6 0 -0.916156 10.437341 2.103756 32 1 0 3.982972 11.823848 6.155264 33 1 0 0.886141 12.564628 3.479449 34 1 0 0.931538 8.013622 5.323167 35 1 0 -2.212459 8.963228 4.133946 36 1 0 -2.731950 7.071843 8.951957 37 1 0 -1.024014 6.787117 10.479757 38 1 0 0.627645 5.752028 11.979098 39 1 0 3.196197 4.971154 8.618312 40 1 0 1.519941 5.990334 7.109038 41 1 0 1.954611 8.701579 2.407148 42 1 0 0.428275 10.844599 -0.981047 43 1 0 -1.604695 11.481734 0.373494 44 1 0 -0.937379 11.088953 4.820668 45 1 0 -0.265809 10.108325 6.137469 46 1 0 -0.463411 6.500619 3.634175 47 1 0 -2.239521 6.496785 3.633173 48 1 0 -1.354682 7.415217 2.402874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898404 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787180 0.000000 5 N 5.430694 3.905885 5.599209 2.832128 0.000000 6 N 5.895811 5.203391 6.231912 3.088018 1.348193 7 N 7.617030 5.371825 5.632136 4.460019 2.190068 8 N 2.554162 5.259351 7.416520 2.774402 4.358378 9 N 9.345094 12.691296 13.177736 9.032530 10.149293 10 C 7.181380 5.875937 6.198247 4.045357 2.079052 11 C 6.595173 4.062776 5.212991 3.771587 1.346074 12 C 4.082162 3.014663 5.819410 2.420245 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875669 2.435815 3.841294 15 C 3.714193 3.809623 5.599395 2.948154 5.045916 16 C 1.736538 4.218832 7.161216 2.936511 4.250642 17 C 1.714008 6.320670 9.527834 4.987854 5.903049 18 C 2.541483 6.340433 8.785209 4.086975 5.318441 19 C 8.186117 11.573867 12.274898 7.997622 9.148215 20 C 3.980877 7.626933 9.489136 4.766858 6.027174 21 C 4.697982 8.715909 10.844388 6.089915 7.023088 22 C 6.071661 9.943278 11.644663 6.977582 7.932991 23 C 6.761598 10.213891 11.231659 6.782810 7.978622 24 C 6.292321 9.306450 9.928607 5.624374 7.115345 25 C 4.977391 7.985393 8.986803 4.485541 6.090958 26 C 5.255760 2.374225 3.622611 2.353468 3.021827 27 C 6.417353 3.623484 2.346008 2.642538 3.658383 28 C 7.585748 4.077983 1.340607 4.027824 4.680056 29 C 7.827123 3.615584 2.348804 4.939849 5.159406 30 C 6.910545 2.342822 3.606040 4.791377 4.727198 31 C 5.590322 1.354131 4.064713 3.680789 3.696746 32 H 7.958659 6.951023 6.861230 4.774659 3.120917 33 H 6.794836 3.464469 4.972734 4.250360 2.136359 34 H 4.125042 4.779874 5.735083 0.975353 3.190018 35 H 2.837852 2.280416 6.220944 3.353738 4.118997 36 H 2.449670 7.229991 10.607334 6.051930 6.827103 37 H 4.422244 8.722950 11.369968 6.590867 7.274480 38 H 6.770292 10.805736 12.693012 7.999787 8.783463 39 H 7.118045 9.749398 9.771609 5.811534 7.442765 40 H 4.918925 7.365175 7.976922 3.632638 5.589714 41 H 6.558010 4.511634 2.590806 2.242191 3.761011 42 H 8.861001 4.504017 2.591438 5.983624 6.128564 43 H 7.348248 2.553650 4.506439 5.760762 5.460250 44 H 4.157628 2.309339 6.128253 3.357542 2.073989 45 H 3.482611 3.832951 6.766295 2.730795 2.038834 46 H 4.209657 4.649942 5.476898 2.607620 5.160696 47 H 3.466765 4.391342 6.574079 3.932588 5.952672 48 H 4.608270 3.474730 4.879400 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407453 6.399601 0.000000 9 N 9.147769 11.213745 7.629165 0.000000 10 C 1.320563 1.357126 5.695742 9.899212 0.000000 11 C 2.202454 1.319406 5.645935 11.307593 2.083457 12 C 2.425764 3.598468 3.370363 10.045692 3.464658 13 C 3.299297 4.400737 2.971881 10.016483 4.284941 14 C 4.597965 5.887666 2.477623 10.048623 5.715032 15 C 5.727990 6.915274 3.170481 10.356413 6.766444 16 C 4.681946 6.409823 1.303353 8.889253 5.953008 17 C 5.983630 8.011755 2.305145 7.757165 7.300074 18 C 5.197027 7.331406 1.377311 6.860092 6.498360 19 C 8.210830 10.337958 6.484091 1.162016 9.048390 20 C 5.583640 7.822401 2.460840 5.391210 6.796484 21 C 6.493430 8.751341 3.730158 4.830020 7.663079 22 C 7.220320 9.469302 4.874545 3.508034 8.277799 23 C 7.151554 9.348815 5.086615 2.591456 8.110724 24 C 6.331543 8.480414 4.247785 3.510869 7.290638 25 C 5.495818 7.678279 2.867035 4.833140 6.592604 26 C 4.047793 4.375075 4.429343 11.356321 4.673515 27 C 4.426992 4.466426 5.190009 11.531333 4.796113 28 C 5.519056 5.054721 6.539373 12.847356 5.656067 29 C 6.211259 5.533484 7.210301 13.932698 6.339034 30 C 5.947877 5.455637 6.688419 13.798167 6.246258 31 C 4.934771 4.898435 5.362024 12.575455 5.464410 32 H 2.099309 2.149225 6.308746 9.585630 1.081598 33 H 3.231160 2.146963 6.147780 12.257581 3.143787 34 H 3.198250 4.959861 1.940038 8.170488 4.321216 35 H 5.080254 6.138089 3.321386 10.944605 6.141168 36 H 6.850769 8.902069 3.348495 7.711343 8.151828 37 H 6.858218 9.078400 4.070711 5.633921 8.056123 38 H 8.050577 10.283055 5.833965 3.487421 9.077122 39 H 6.597312 8.623247 4.888294 3.493157 7.431768 40 H 5.087862 7.157583 2.517931 5.648651 6.159803 41 H 4.208770 4.508564 4.934877 10.726439 4.582080 42 H 7.160696 6.261813 8.283993 14.935705 7.167742 43 H 6.743648 6.137922 7.447229 14.707748 7.019578 44 H 3.253563 3.964675 4.090112 10.980781 4.115315 45 H 2.502579 4.182253 2.757480 9.223694 3.735550 46 H 5.619885 6.927987 2.987940 9.629829 6.637203 47 H 6.623555 7.908474 3.466885 10.530177 7.726162 48 H 6.082403 6.931891 4.177894 11.320042 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789380 2.543931 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965325 2.520032 1.502987 2.479412 17 C 7.200635 4.781524 4.814411 3.912116 4.671191 18 C 6.653074 4.379660 4.269475 3.668593 4.344506 19 C 10.345580 8.967799 8.932331 8.917769 9.256025 20 C 7.362028 5.360782 5.283601 4.931353 5.474618 21 C 8.355192 6.404905 6.529013 6.143687 6.764606 22 C 9.231537 7.485472 7.596212 7.341408 7.878851 23 C 9.227470 7.676940 7.631443 7.540366 7.927114 24 C 8.336164 6.830763 6.599273 6.595196 6.865328 25 C 7.360817 5.630822 5.342893 5.233305 5.556210 26 C 3.298549 2.513518 1.523521 2.534446 2.996441 27 C 3.697023 3.578312 2.531584 3.620624 3.664305 28 C 4.367192 4.718799 3.806458 4.768362 4.659542 29 C 4.692722 5.077796 4.349494 5.121801 5.099159 30 C 4.379333 4.391189 3.847979 4.419979 4.640408 31 C 3.689189 3.108520 2.562031 3.122545 3.617476 32 H 3.127792 4.450581 5.212155 6.616899 7.616000 33 H 1.081251 2.861440 3.567829 4.866347 5.897131 34 H 4.331515 2.644310 1.922164 2.491939 3.088020 35 H 4.919495 2.741597 2.168124 1.093890 2.155003 36 H 8.121481 5.739909 5.873738 4.948482 5.670683 37 H 8.602646 6.557116 6.819669 6.309587 7.042947 38 H 10.072260 8.348259 8.559032 8.273619 8.858620 39 H 8.581156 7.288082 6.941284 7.071722 7.207645 40 H 6.804925 5.139595 4.623201 4.606748 4.782824 41 H 3.967117 3.815767 2.721548 3.861044 3.816138 42 H 5.525353 6.125503 5.433292 6.173159 6.064324 43 H 5.038022 5.072266 4.697020 5.094320 5.353674 44 H 2.734469 1.091648 2.187360 2.820471 4.229289 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042066 4.213963 2.776884 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761263 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755244 10.300165 6.765641 27 C 4.871232 7.236135 6.556594 10.540035 7.376696 28 C 6.125651 8.527966 7.909056 11.876579 8.756630 29 C 6.573433 8.982762 8.551637 12.922255 9.550058 30 C 5.866977 8.208797 7.960307 12.737007 9.094014 31 C 4.524783 6.846641 6.606909 11.493844 7.764300 32 H 6.732515 7.888366 6.999162 8.828257 7.084297 33 H 5.726785 7.628274 7.211460 11.266651 8.067325 34 H 2.451106 4.200382 3.185384 7.108880 3.792866 35 H 2.118397 4.258544 4.329308 9.800156 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826413 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647753 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674021 3.406832 40 H 3.774988 4.030338 2.683310 4.593831 2.150249 41 H 4.889461 7.136068 6.280208 9.778168 6.913799 42 H 7.638219 10.049855 9.628576 13.940962 10.620976 43 H 6.510789 8.766360 8.659655 13.628459 9.868001 44 H 3.388296 5.143698 5.011397 9.887121 6.131570 45 H 2.546026 3.913080 3.528332 8.131792 4.476679 46 H 2.764295 4.797988 4.187319 8.566615 5.081695 47 H 2.690425 4.481701 4.391625 9.421619 5.574948 48 H 3.434131 5.704593 5.400961 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037582 9.080589 9.038035 7.930076 6.717737 27 C 8.707715 9.617741 9.376167 8.155219 7.068204 28 C 10.090584 11.001330 10.736289 9.493960 8.430770 29 C 10.847239 11.857686 11.719390 10.532010 9.387531 30 C 10.325611 11.435604 11.459812 10.366942 9.134070 31 C 8.970758 10.104151 10.188846 9.147721 7.883565 32 H 7.856325 8.302368 8.032861 7.270428 6.765280 33 H 9.090380 10.050035 10.099610 9.188420 8.134030 34 H 5.120936 6.012336 5.856928 4.738847 3.549845 35 H 6.800440 8.070154 8.399506 7.541866 6.166787 36 H 2.929415 4.249299 5.271600 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143868 1.084241 41 H 8.262527 9.057895 8.684979 7.412185 6.426469 42 H 11.924939 12.924532 12.757693 11.549923 10.427128 43 H 11.052787 12.215025 12.322642 11.275981 10.010512 44 H 7.097321 8.255490 8.567662 7.788503 6.551803 45 H 5.418662 6.521368 6.821664 6.100872 4.908256 46 H 6.437719 7.422977 7.300836 6.143226 4.914341 47 H 6.771955 7.925532 8.078732 7.113225 5.803300 48 H 7.827890 8.929393 8.929060 7.816112 6.534952 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649023 5.638956 6.474501 7.246079 7.254663 33 H 3.121896 3.604839 4.014659 4.035530 3.598855 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758628 4.036915 4.993998 5.048542 4.095294 36 H 7.295113 8.312034 9.598533 10.022269 9.203340 37 H 8.338197 9.149151 10.518434 11.160968 10.515001 38 H 10.059360 10.641788 12.027378 12.854181 12.386060 39 H 8.155181 8.195982 9.481328 10.612278 10.588820 40 H 5.897018 6.131508 7.471965 8.478071 8.316538 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320588 3.653294 4.737913 5.443990 5.226287 47 H 4.006246 4.726045 5.640879 5.962963 5.409418 48 H 2.663620 3.188237 3.928231 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506810 0.000000 33 H 3.109045 4.159219 0.000000 34 H 4.433170 4.951914 4.910501 0.000000 35 H 2.824019 7.117039 4.795808 3.492953 0.000000 36 H 7.843567 8.688683 8.556262 5.241775 5.201964 37 H 9.137459 8.315035 9.275378 5.649683 6.813015 38 H 11.038925 9.057718 10.895979 7.036233 8.940045 39 H 9.446168 7.324277 9.455428 5.024268 8.080827 40 H 7.124836 6.403600 7.536376 2.762109 5.623174 41 H 3.368415 5.283104 4.149049 3.165933 4.518270 42 H 3.389596 8.032543 4.802517 6.928985 6.056087 43 H 2.135099 8.047852 4.126000 6.554353 4.566536 44 H 2.794041 5.150832 2.702168 3.633596 2.572183 45 H 4.099030 4.582082 3.798090 2.546470 3.019073 46 H 4.247934 7.379904 6.214293 2.662284 3.061599 47 H 4.429266 8.570762 6.827307 3.900319 2.516913 48 H 3.068389 7.874453 5.718106 3.756728 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309175 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298186 4.957104 4.301408 0.000000 40 H 4.758634 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.815009 10.103609 7.350930 5.444957 42 H 11.085363 12.244278 13.926212 11.589066 9.497637 43 H 9.711223 11.158547 13.134036 11.550465 9.235062 44 H 6.035330 7.109049 9.065053 8.302771 6.104996 45 H 4.819068 5.519126 7.341676 6.673125 4.592461 46 H 5.809593 6.874471 8.449173 6.369742 4.033454 47 H 5.372396 6.959703 8.856058 7.531679 5.145064 48 H 6.701139 8.108014 9.919671 8.081808 5.695764 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965285 4.514083 0.000000 45 H 4.563386 7.190072 6.074724 1.773866 0.000000 46 H 3.492370 6.400433 6.061854 4.762901 4.395575 47 H 4.894384 6.878346 5.989844 4.918712 4.817703 48 H 3.550516 5.137171 4.551643 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211686486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3470. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1285 692. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3470. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2602 2510. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 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 -0.000000199 -0.000000990 -0.000000779 2 9 -0.000000050 -0.000000230 -0.000000153 3 9 0.000000965 0.000001370 0.000000560 4 8 0.000000331 0.000000442 0.000000062 5 7 -0.000000986 0.000000795 0.000001131 6 7 -0.000000458 0.000000015 0.000000190 7 7 -0.000001075 0.000001220 0.000001580 8 7 -0.000000067 -0.000000426 -0.000000338 9 7 -0.000000334 -0.000000112 0.000000010 10 6 -0.000000832 0.000000658 0.000001228 11 6 -0.000000435 -0.000000315 0.000000102 12 6 -0.000000439 0.000000024 0.000000284 13 6 0.000000083 0.000000127 0.000000021 14 6 0.000000266 -0.000000295 -0.000000410 15 6 0.000000808 -0.000000131 -0.000000543 16 6 0.000000252 -0.000000623 -0.000000376 17 6 -0.000000184 -0.000001089 -0.000000742 18 6 0.000000032 -0.000000574 -0.000000630 19 6 -0.000000100 -0.000000150 0.000000074 20 6 -0.000000154 -0.000000539 -0.000000417 21 6 -0.000000389 -0.000000828 -0.000000426 22 6 -0.000000398 -0.000000763 -0.000000326 23 6 -0.000000261 -0.000000329 -0.000000182 24 6 0.000000061 -0.000000025 -0.000000021 25 6 0.000000080 -0.000000141 -0.000000196 26 6 0.000000294 0.000000318 0.000000130 27 6 0.000000534 0.000000754 0.000000328 28 6 0.000000690 0.000001008 0.000000401 29 6 0.000000635 0.000000794 0.000000292 30 6 0.000000359 0.000000399 0.000000164 31 6 0.000000221 0.000000254 0.000000012 32 1 -0.000001000 0.000000893 0.000001312 33 1 -0.000000662 0.000000452 0.000000694 34 1 0.000000147 0.000000128 0.000000103 35 1 0.000000140 -0.000000425 -0.000000497 36 1 -0.000000409 -0.000001346 -0.000000834 37 1 -0.000000653 -0.000001138 -0.000000552 38 1 -0.000000662 -0.000000945 -0.000000373 39 1 0.000000252 0.000000299 0.000000084 40 1 0.000000322 0.000000087 -0.000000107 41 1 0.000000617 0.000000892 0.000000384 42 1 0.000000766 0.000001011 0.000000374 43 1 0.000000309 0.000000260 0.000000045 44 1 -0.000000616 -0.000000211 0.000000099 45 1 -0.000000585 -0.000000294 0.000000103 46 1 0.000000912 0.000000083 -0.000000488 47 1 0.000000934 -0.000000393 -0.000000854 48 1 0.000000940 0.000000028 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001580 RMS 0.000000578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000069 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= 3.23D-11 DEPred=-1.26D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.39009888D-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= 2.41177670D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.649637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972965 6.685676 2 9 0 -2.018489 10.802732 2.800188 3 9 0 2.366571 9.395205 -0.054847 4 8 0 1.083373 8.432578 4.455566 5 7 0 1.115339 11.190447 5.099049 6 7 0 2.097023 10.918148 5.982096 7 7 0 2.730064 12.575633 4.579127 8 7 0 -0.484684 7.382128 6.489050 9 7 0 3.758517 4.215871 11.982157 10 6 0 3.039220 11.773531 5.629290 11 6 0 1.511162 12.175277 4.271191 12 6 0 -0.112702 10.433349 5.106643 13 6 0 -0.057034 9.194296 4.172752 14 6 0 -1.349042 8.335060 4.371642 15 6 0 -1.352184 7.108873 3.451829 16 6 0 -1.469127 7.889816 5.802134 17 6 0 -2.181898 7.279900 8.045555 18 6 0 -0.861543 7.036550 7.767932 19 6 0 2.977805 4.698296 11.269390 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111915 6.374152 10.061044 22 6 0 0.817368 5.800547 10.912226 23 6 0 2.015285 5.290118 10.393830 24 6 0 2.267877 5.364756 9.018333 25 6 0 1.329339 5.937677 8.175095 26 6 0 0.056485 9.651383 2.723855 27 6 0 1.173928 9.306742 1.963452 28 6 0 1.281478 9.742295 0.651785 29 6 0 0.308409 10.522347 0.047121 30 6 0 -0.810994 10.873870 0.793771 31 6 0 -0.916156 10.437339 2.103753 32 1 0 3.982973 11.823854 6.155266 33 1 0 0.886157 12.564614 3.479428 34 1 0 0.931535 8.013625 5.323170 35 1 0 -2.212461 8.963238 4.133952 36 1 0 -2.731951 7.071853 8.951963 37 1 0 -1.024046 6.787045 10.479754 38 1 0 0.627615 5.751953 11.979089 39 1 0 3.196229 4.971223 8.618317 40 1 0 1.519971 5.990404 7.109047 41 1 0 1.954608 8.701574 2.407152 42 1 0 0.428275 10.844584 -0.981051 43 1 0 -1.604694 11.481727 0.373488 44 1 0 -0.937375 11.088961 4.820664 45 1 0 -0.265807 10.108335 6.137468 46 1 0 -0.463419 6.500624 3.634179 47 1 0 -2.239528 6.496791 3.633186 48 1 0 -1.354695 7.415221 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641970 4.240219 4.787178 0.000000 5 N 5.430696 3.905888 5.599207 2.832125 0.000000 6 N 5.895811 5.203393 6.231909 3.088015 1.348193 7 N 7.617032 5.371830 5.632136 4.460018 2.190068 8 N 2.554162 5.259353 7.416517 2.774403 4.358380 9 N 9.345096 12.691300 13.177726 9.032529 10.149300 10 C 7.181380 5.875941 6.198250 4.045358 2.079053 11 C 6.595177 4.062778 5.212976 3.771577 1.346074 12 C 4.082165 3.014664 5.819408 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875669 2.435816 3.841293 15 C 3.714191 3.809619 5.599395 2.948156 5.045915 16 C 1.736538 4.218834 7.161215 2.936511 4.250642 17 C 1.714008 6.320675 9.527833 4.987854 5.903054 18 C 2.541483 6.340437 8.785206 4.086975 5.318446 19 C 8.186119 11.573871 12.274889 7.997621 9.148220 20 C 3.980877 7.626937 9.489131 4.766858 6.027180 21 C 4.697981 8.715927 10.844395 6.089927 7.023122 22 C 6.071661 9.943294 11.644667 6.977593 7.933022 23 C 6.761599 10.213895 11.231652 6.782809 7.978628 24 C 6.292323 9.306441 9.928587 5.624360 7.115322 25 C 4.977394 7.985383 8.986784 4.485524 6.090932 26 C 5.255761 2.374225 3.622611 2.353468 3.021827 27 C 6.417353 3.623484 2.346008 2.642536 3.658380 28 C 7.585749 4.077983 1.340607 4.027822 4.680054 29 C 7.827125 3.615584 2.348804 4.939847 5.159406 30 C 6.910548 2.342822 3.606040 4.791376 4.727198 31 C 5.590324 1.354131 4.064713 3.680789 3.696747 32 H 7.958659 6.951028 6.861238 4.774664 3.120918 33 H 6.794841 3.464471 4.972713 4.250348 2.136359 34 H 4.125041 4.779874 5.735081 0.975353 3.190018 35 H 2.837853 2.280415 6.220946 3.353738 4.118996 36 H 2.449669 7.229995 10.607333 6.051930 6.827108 37 H 4.422243 8.722981 11.369987 6.590890 7.274538 38 H 6.770291 10.805760 12.693024 7.999804 8.783510 39 H 7.118047 9.749380 9.771577 5.811509 7.442722 40 H 4.918929 7.365152 7.976890 3.632602 5.589657 41 H 6.558009 4.511634 2.590806 2.242188 3.761007 42 H 8.861002 4.504018 2.591438 5.983622 6.128564 43 H 7.348252 2.553651 4.506439 5.760761 5.460251 44 H 4.157633 2.309341 6.128252 3.357542 2.073989 45 H 3.482613 3.832951 6.766294 2.730795 2.038834 46 H 4.209658 4.649937 5.476893 2.607621 5.160694 47 H 3.466761 4.391341 6.574081 3.932589 5.952671 48 H 4.608267 3.474724 4.879405 3.345551 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407454 6.399603 0.000000 9 N 9.147776 11.213751 7.629165 0.000000 10 C 1.320563 1.357126 5.695745 9.899218 0.000000 11 C 2.202454 1.319406 5.645935 11.307597 2.083457 12 C 2.425764 3.598468 3.370367 10.045699 3.464658 13 C 3.299296 4.400738 2.971881 10.016484 4.284944 14 C 4.597964 5.887667 2.477623 10.048623 5.715033 15 C 5.727989 6.915275 3.170479 10.356410 6.766447 16 C 4.681945 6.409824 1.303353 8.889253 5.953008 17 C 5.983634 8.011760 2.305145 7.757167 7.300077 18 C 5.197030 7.331410 1.377311 6.860092 6.498363 19 C 8.210835 10.337962 6.484091 1.162016 9.048395 20 C 5.583645 7.822406 2.460840 5.391211 6.796489 21 C 6.493467 8.751379 3.730162 4.830020 7.663118 22 C 7.220355 9.469337 4.874548 3.508034 8.277836 23 C 7.151559 9.348820 5.086616 2.591456 8.110729 24 C 6.331515 8.480385 4.247782 3.510869 7.290608 25 C 5.495786 7.678247 2.867031 4.833140 6.592571 26 C 4.047793 4.375077 4.429343 11.356320 4.673518 27 C 4.426990 4.466427 5.190007 11.531328 4.796117 28 C 5.519054 5.054722 6.539372 12.847350 5.656070 29 C 6.211258 5.533487 7.210300 13.932694 6.339038 30 C 5.947878 5.455641 6.688419 13.798166 6.246262 31 C 4.934771 4.898438 5.362025 12.575456 5.464414 32 H 2.099310 2.149225 6.308749 9.585638 1.081598 33 H 3.231160 2.146964 6.147780 12.257584 3.143788 34 H 3.198250 4.959862 1.940037 8.170488 4.321219 35 H 5.080252 6.138089 3.321386 10.944605 6.141167 36 H 6.850772 8.902073 3.348495 7.711348 8.151830 37 H 6.858280 9.078464 4.070719 5.633920 8.056188 38 H 8.050630 10.283110 5.833969 3.487421 9.077179 39 H 6.597260 8.623192 4.888288 3.493157 7.431711 40 H 5.087796 7.157518 2.517922 5.648651 6.159736 41 H 4.208766 4.508563 4.934874 10.726432 4.582082 42 H 7.160695 6.261816 8.283992 14.935700 7.167747 43 H 6.743650 6.137927 7.447230 14.707749 7.019582 44 H 3.253563 3.964675 4.090117 10.980790 4.115315 45 H 2.502580 4.182252 2.757485 9.223704 3.735549 46 H 5.619884 6.927986 2.987941 9.629827 6.637205 47 H 6.623553 7.908475 3.466881 10.530170 7.726163 48 H 6.082404 6.931895 4.177893 11.320040 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200641 4.781529 4.814413 3.912116 4.671188 18 C 6.653078 4.379666 4.269476 3.668593 4.344503 19 C 10.345583 8.967806 8.932332 8.917769 9.256023 20 C 7.362033 5.360789 5.283602 4.931353 5.474615 21 C 8.355228 6.404934 6.529028 6.143691 6.764600 22 C 9.231570 7.485498 7.596224 7.341412 7.878845 23 C 9.227474 7.676947 7.631444 7.540366 7.927112 24 C 8.336136 6.830748 6.599261 6.595191 6.865330 25 C 7.360786 5.630804 5.342878 5.233300 5.556213 26 C 3.298541 2.513518 1.523521 2.534446 2.996440 27 C 3.697010 3.578311 2.531584 3.620624 3.664305 28 C 4.367179 4.718798 3.806458 4.768362 4.659542 29 C 4.692713 5.077796 4.349493 5.121801 5.099158 30 C 4.379329 4.391189 3.847978 4.419979 4.640406 31 C 3.689185 3.108520 2.562031 3.122545 3.617474 32 H 3.127793 4.450581 5.212159 6.616902 7.616005 33 H 1.081251 2.861440 3.567821 4.866342 5.897122 34 H 4.331510 2.644311 1.922164 2.491939 3.088020 35 H 4.919492 2.741595 2.168124 1.093890 2.155003 36 H 8.121488 5.739914 5.873739 4.948482 5.670679 37 H 8.602708 6.557165 6.819696 6.309596 7.042938 38 H 10.072310 8.348297 8.559052 8.273624 8.858611 39 H 8.581105 7.288052 6.941262 7.071714 7.207649 40 H 6.804863 5.139553 4.623170 4.606738 4.782833 41 H 3.967102 3.815766 2.721547 3.861044 3.816140 42 H 5.525345 6.125503 5.433292 6.173159 6.064322 43 H 5.038021 5.072266 4.697019 5.094320 5.353671 44 H 2.734472 1.091648 2.187360 2.820472 4.229288 45 H 3.303462 1.091639 2.176962 2.726911 4.170090 46 H 6.042056 4.213962 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171984 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941110 3.761870 2.452637 2.423041 25 C 4.156104 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241377 5.755245 10.300164 6.765642 27 C 4.871231 7.236134 6.556592 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756627 29 C 6.573433 8.982763 8.551637 12.922251 9.550057 30 C 5.866977 8.208799 7.960309 12.737006 9.094015 31 C 4.524784 6.846644 6.606911 11.493844 7.764302 32 H 6.732515 7.888368 6.999165 8.828262 7.084302 33 H 5.726785 7.628282 7.211464 11.266653 8.067329 34 H 2.451105 4.200381 3.185384 7.108880 3.792865 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937839 37 H 4.826420 2.740228 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774983 4.030345 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280205 9.778161 6.913794 42 H 7.638219 10.049856 9.628576 13.940957 10.620974 43 H 6.510791 8.766363 8.659658 13.628460 9.868003 44 H 3.388299 5.143706 5.011405 9.887129 6.131578 45 H 2.546027 3.913086 3.528339 8.131801 4.476687 46 H 2.764296 4.797987 4.187318 8.566613 5.081694 47 H 2.690422 4.481695 4.391619 9.421612 5.574941 48 H 3.434131 5.704590 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037596 9.080600 9.038034 7.930062 6.717722 27 C 8.707725 9.617749 9.376163 8.155202 7.068186 28 C 10.090594 11.001337 10.736284 9.493943 8.430753 29 C 10.847250 11.857695 11.719387 10.531994 9.387515 30 C 10.325625 11.435616 11.459812 10.366929 9.134056 31 C 8.970773 10.104164 10.188847 9.147709 7.883552 32 H 7.856365 8.302407 8.032866 7.270396 6.765247 33 H 9.090415 10.050066 10.099613 9.188393 8.134002 34 H 5.120948 6.012345 5.856928 4.738834 3.549829 35 H 6.800447 8.070159 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262534 9.057900 8.684972 7.412166 6.426449 42 H 11.924950 12.924540 12.757689 11.549906 10.427112 43 H 11.052803 12.215039 12.322643 11.275969 10.010499 44 H 7.097351 8.255518 8.567670 7.788491 6.551788 45 H 5.418695 6.521397 6.821673 6.100859 4.908238 46 H 6.437712 7.422970 7.300834 6.143231 4.914347 47 H 6.771938 7.925516 8.078726 7.113228 5.803306 48 H 7.827885 8.929389 8.929059 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826118 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638963 6.474509 7.246087 7.254670 33 H 3.121884 3.604820 4.014639 4.035514 3.598846 34 H 3.194433 3.608131 4.993255 5.875258 5.633193 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295113 8.312034 9.598532 10.022270 9.203342 37 H 8.338222 9.149173 10.518456 11.160992 10.515028 38 H 10.059379 10.641802 12.027392 12.854198 12.386080 39 H 8.155157 8.195954 9.481299 10.612251 10.588797 40 H 5.896988 6.131476 7.471934 8.478041 8.316511 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459108 4.487516 5.711461 6.131350 5.425714 46 H 3.320583 3.653290 4.737907 5.443983 5.226281 47 H 4.006246 4.726046 5.640880 5.962964 5.409419 48 H 2.663621 3.188241 3.928234 4.239074 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506815 0.000000 33 H 3.109037 4.159220 0.000000 34 H 4.433170 4.951920 4.910493 0.000000 35 H 2.824020 7.117039 4.795805 3.492952 0.000000 36 H 7.843570 8.688684 8.556271 5.241775 5.201964 37 H 9.137487 8.315100 9.275438 5.649704 6.813027 38 H 11.038945 9.057777 10.896028 7.036248 8.940053 39 H 9.446146 7.324217 9.455380 5.024246 8.080819 40 H 7.124810 6.403532 7.536318 2.762071 5.623164 41 H 3.368415 5.283111 4.149029 3.165930 4.518271 42 H 3.389596 8.032551 4.802502 6.928983 6.056089 43 H 2.135099 8.047859 4.125996 6.554352 4.566537 44 H 2.794041 5.150831 2.702172 3.633597 2.572181 45 H 4.099030 4.582081 3.798092 2.546473 3.019070 46 H 4.247929 7.379909 6.214280 2.662284 3.061599 47 H 4.429266 8.570765 6.827300 3.900317 2.516915 48 H 3.068386 7.874462 5.718096 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309155 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298197 4.957104 4.301407 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815027 10.103620 7.350899 5.444921 42 H 11.085364 12.244301 13.926229 11.589039 9.497608 43 H 9.711227 11.158575 13.134057 11.550443 9.235037 44 H 6.035337 7.109099 9.065092 8.302745 6.104959 45 H 4.819073 5.519180 7.341717 6.673098 4.592420 46 H 5.809593 6.874462 8.449164 6.369750 4.033469 47 H 5.372390 6.959680 8.856037 7.531690 5.145083 48 H 6.701135 8.108009 9.919665 8.081812 5.695771 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514083 0.000000 45 H 4.563384 7.190071 6.074725 1.773867 0.000000 46 H 3.492367 6.400426 6.061848 4.762900 4.395575 47 H 4.894385 6.878347 5.989844 4.918712 4.817702 48 H 3.550523 5.137170 4.551638 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213160729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000031 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2946 2769. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 0.000000020 -0.000001112 -0.000000771 2 9 -0.000000017 -0.000000197 -0.000000137 3 9 0.000000937 0.000001390 0.000000573 4 8 0.000000147 0.000000258 0.000000268 5 7 -0.000000082 -0.000000391 -0.000000161 6 7 -0.000001086 0.000000899 0.000001567 7 7 -0.000000737 0.000000209 0.000000562 8 7 0.000000297 -0.000000329 -0.000000387 9 7 -0.000000173 -0.000000051 0.000000126 10 6 -0.000000976 0.000000621 0.000000839 11 6 -0.000001006 0.000001585 0.000001655 12 6 -0.000000397 -0.000000249 0.000000065 13 6 0.000000064 0.000000009 -0.000000009 14 6 0.000000298 -0.000000264 -0.000000363 15 6 0.000000789 -0.000000130 -0.000000616 16 6 -0.000000120 -0.000000430 -0.000000645 17 6 -0.000000307 -0.000001020 -0.000000710 18 6 -0.000000336 -0.000000750 -0.000000323 19 6 -0.000000463 -0.000000235 -0.000000198 20 6 -0.000000152 -0.000000545 -0.000000275 21 6 -0.000000425 -0.000000848 -0.000000297 22 6 -0.000000374 -0.000000689 -0.000000344 23 6 -0.000000154 -0.000000264 -0.000000101 24 6 0.000000100 -0.000000083 0.000000023 25 6 0.000000248 -0.000000222 -0.000000182 26 6 0.000000245 0.000000401 0.000000090 27 6 0.000000587 0.000000756 0.000000218 28 6 0.000000696 0.000000967 0.000000401 29 6 0.000000606 0.000000864 0.000000319 30 6 0.000000414 0.000000418 0.000000054 31 6 0.000000181 0.000000122 0.000000008 32 1 -0.000001029 0.000000810 0.000001257 33 1 -0.000000617 0.000000444 0.000000802 34 1 0.000000176 0.000000213 0.000000017 35 1 0.000000197 -0.000000511 -0.000000456 36 1 -0.000000288 -0.000001331 -0.000000929 37 1 -0.000000578 -0.000001096 -0.000000572 38 1 -0.000000662 -0.000000878 -0.000000384 39 1 0.000000242 0.000000247 0.000000037 40 1 0.000000294 0.000000035 -0.000000211 41 1 0.000000596 0.000000898 0.000000356 42 1 0.000000754 0.000001010 0.000000382 43 1 0.000000306 0.000000269 0.000000039 44 1 -0.000000485 -0.000000236 0.000000125 45 1 -0.000000543 -0.000000241 0.000000159 46 1 0.000000942 0.000000044 -0.000000468 47 1 0.000000924 -0.000000396 -0.000000863 48 1 0.000000946 0.000000026 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001655 RMS 0.000000591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000637 RMS 0.000000097 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= -5.78D-11 DEPred=-2.65D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.54093145D-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= 2.41177665D-03 Quartic linear search produced a step of -0.15338. Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 -0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 -0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 -0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 -0.00000 0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 -0.00000 0.00000 2.46298 R14 2.60274 0.00000 -0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 -0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 -0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 -0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 -0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 -0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 -0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 -0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 -0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 -0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 -0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 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0.00430 0.00000 -0.00000 0.00000 0.00000 0.00430 D101 -3.12461 0.00000 -0.00000 0.00000 0.00000 -3.12461 D102 0.01295 0.00000 -0.00000 0.00000 0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 -0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 -0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 -0.00000 0.00000 0.00000 -3.14091 D120 0.00163 -0.00000 -0.00000 0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 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 0.000020 0.000004 NO Predicted change in Energy=-1.481900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961769 7.973002 6.685691 2 9 0 -2.018491 10.802726 2.800180 3 9 0 2.366574 9.395198 -0.054846 4 8 0 1.083373 8.432582 4.455570 5 7 0 1.115336 11.190452 5.099047 6 7 0 2.097015 10.918158 5.982101 7 7 0 2.730067 12.575630 4.579119 8 7 0 -0.484687 7.382125 6.489052 9 7 0 3.758516 4.215851 11.982146 10 6 0 3.039217 11.773534 5.629290 11 6 0 1.511161 12.175281 4.271188 12 6 0 -0.112704 10.433354 5.106638 13 6 0 -0.057034 9.194298 4.172751 14 6 0 -1.349042 8.335061 4.371644 15 6 0 -1.352183 7.108870 3.451836 16 6 0 -1.469126 7.889824 5.802138 17 6 0 -2.181891 7.279935 8.045569 18 6 0 -0.861542 7.036561 7.767939 19 6 0 2.977804 4.698279 11.269382 20 6 0 0.125554 6.445503 8.681328 21 6 0 -0.111928 6.374117 10.061043 22 6 0 0.817355 5.800507 10.912221 23 6 0 2.015284 5.290107 10.393826 24 6 0 2.267889 5.364780 9.018332 25 6 0 1.329351 5.937707 8.175098 26 6 0 0.056485 9.651380 2.723853 27 6 0 1.173929 9.306738 1.963452 28 6 0 1.281480 9.742288 0.651784 29 6 0 0.308410 10.522336 0.047117 30 6 0 -0.810994 10.873860 0.793764 31 6 0 -0.916157 10.437332 2.103748 32 1 0 3.982970 11.823856 6.155266 33 1 0 0.886159 12.564616 3.479422 34 1 0 0.931531 8.013626 5.323172 35 1 0 -2.212462 8.963237 4.133952 36 1 0 -2.731941 7.071907 8.951983 37 1 0 -1.024070 6.786985 10.479754 38 1 0 0.627591 5.751886 11.979080 39 1 0 3.196249 4.971268 8.618317 40 1 0 1.519993 5.990460 7.109054 41 1 0 1.954610 8.701573 2.407154 42 1 0 0.428277 10.844571 -0.981057 43 1 0 -1.604694 11.481714 0.373479 44 1 0 -0.937376 11.088965 4.820654 45 1 0 -0.265814 10.108343 6.137464 46 1 0 -0.463413 6.500626 3.634184 47 1 0 -2.239523 6.496785 3.633200 48 1 0 -1.354700 7.415214 2.402887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898398 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641964 4.240219 4.787179 0.000000 5 N 5.430674 3.905891 5.599209 2.832125 0.000000 6 N 5.895786 5.203397 6.231918 3.088019 1.348193 7 N 7.617009 5.371835 5.632131 4.460013 2.190068 8 N 2.554161 5.259357 7.416519 2.774404 4.358388 9 N 9.345098 12.691305 13.177720 9.032528 10.149311 10 C 7.181355 5.875945 6.198252 4.045356 2.079052 11 C 6.595156 4.062784 5.212980 3.771578 1.346074 12 C 4.082145 3.014665 5.819408 2.420244 1.442685 13 C 4.030374 2.884147 4.877173 1.400259 2.493413 14 C 2.843728 3.001172 5.875671 2.435815 3.841293 15 C 3.714204 3.809619 5.599399 2.948156 5.045916 16 C 1.736538 4.218833 7.161216 2.936509 4.250639 17 C 1.714007 6.320669 9.527833 4.987849 5.903037 18 C 2.541484 6.340438 8.785207 4.086974 5.318444 19 C 8.186120 11.573876 12.274884 7.997620 9.148231 20 C 3.980878 7.626941 9.489131 4.766858 6.027185 21 C 4.697981 8.715944 10.844404 6.089938 7.023152 22 C 6.071661 9.943310 11.644674 6.977602 7.933051 23 C 6.761601 10.213900 11.231648 6.782808 7.978638 24 C 6.292325 9.306435 9.928574 5.624348 7.115310 25 C 4.977396 7.985374 8.986771 4.485510 6.090913 26 C 5.255756 2.374225 3.622611 2.353468 3.021830 27 C 6.417351 3.623484 2.346008 2.642537 3.658383 28 C 7.585748 4.077983 1.340607 4.027824 4.680057 29 C 7.827122 3.615584 2.348804 4.939848 5.159409 30 C 6.910544 2.342822 3.606040 4.791377 4.727202 31 C 5.590318 1.354131 4.064713 3.680789 3.696751 32 H 7.958633 6.951031 6.861239 4.774660 3.120917 33 H 6.794824 3.464479 4.972715 4.250349 2.136359 34 H 4.125033 4.779874 5.735082 0.975353 3.190022 35 H 2.837851 2.280415 6.220948 3.353738 4.118997 36 H 2.449668 7.229986 10.607333 6.051924 6.827084 37 H 4.422243 8.723010 11.370006 6.590911 7.274586 38 H 6.770291 10.805783 12.693036 7.999818 8.783551 39 H 7.118050 9.749365 9.771554 5.811489 7.442695 40 H 4.918932 7.365131 7.976867 3.632571 5.589615 41 H 6.558008 4.511634 2.590806 2.242190 3.761008 42 H 8.861001 4.504017 2.591437 5.983624 6.128567 43 H 7.348247 2.553650 4.506439 5.760762 5.460255 44 H 4.157614 2.309341 6.128249 3.357542 2.073989 45 H 3.482587 3.832950 6.766295 2.730797 2.038834 46 H 4.209675 4.649934 5.476890 2.607618 5.160692 47 H 3.466779 4.391345 6.574087 3.932587 5.952672 48 H 4.608276 3.474723 4.879414 3.345556 5.255738 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407462 6.399608 0.000000 9 N 9.147789 11.213760 7.629164 0.000000 10 C 1.320563 1.357126 5.695749 9.899229 0.000000 11 C 2.202454 1.319406 5.645943 11.307608 2.083457 12 C 2.425764 3.598468 3.370376 10.045711 3.464658 13 C 3.299299 4.400736 2.971886 10.016487 4.284943 14 C 4.597965 5.887665 2.477622 10.048621 5.715032 15 C 5.727992 6.915272 3.170473 10.356398 6.766445 16 C 4.681940 6.409819 1.303353 8.889253 5.953003 17 C 5.983612 8.011741 2.305145 7.757169 7.300055 18 C 5.197026 7.331406 1.377311 6.860093 6.498358 19 C 8.210848 10.337971 6.484090 1.162016 9.048405 20 C 5.583649 7.822408 2.460840 5.391211 6.796490 21 C 6.493497 8.751410 3.730168 4.830019 7.663149 22 C 7.220385 9.469368 4.874552 3.508034 8.277867 23 C 7.151570 9.348827 5.086615 2.591456 8.110738 24 C 6.331502 8.480365 4.247778 3.510869 7.290589 25 C 5.495765 7.678222 2.867024 4.833140 6.592545 26 C 4.047799 4.375076 4.429346 11.356320 4.673520 27 C 4.426998 4.466423 5.190009 11.531325 4.796118 28 C 5.519063 5.054719 6.539374 12.847347 5.656073 29 C 6.211266 5.533487 7.210302 13.932692 6.339042 30 C 5.947884 5.455644 6.688422 13.798167 6.246267 31 C 4.934777 4.898441 5.362028 12.575458 5.464418 32 H 2.099309 2.149225 6.308752 9.585648 1.081598 33 H 3.231160 2.146963 6.147788 12.257594 3.143788 34 H 3.198257 4.959861 1.940037 8.170488 4.321221 35 H 5.080253 6.138090 3.321387 10.944605 6.141167 36 H 6.850742 8.902047 3.348495 7.711353 8.151800 37 H 6.858327 9.078516 4.070729 5.633919 8.056239 38 H 8.050673 10.283157 5.833974 3.487420 9.077226 39 H 6.597230 8.623152 4.888281 3.493157 7.431672 40 H 5.087748 7.157465 2.517910 5.648650 6.159682 41 H 4.208773 4.508556 4.934876 10.726427 4.582081 42 H 7.160703 6.261817 8.283994 14.935697 7.167751 43 H 6.743656 6.137932 7.447233 14.707751 7.019588 44 H 3.253562 3.964676 4.090127 10.980804 4.115315 45 H 2.502579 4.182253 2.757496 9.223720 3.735549 46 H 5.619884 6.927978 2.987936 9.629816 6.637199 47 H 6.623553 7.908473 3.466867 10.530149 7.726160 48 H 6.082412 6.931897 4.177889 11.320031 6.979336 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439767 2.965324 2.520032 1.502987 2.479413 17 C 7.200625 4.781516 4.814407 3.912116 4.671195 18 C 6.653077 4.379667 4.269477 3.668593 4.344502 19 C 10.345594 8.967817 8.932334 8.917767 9.256012 20 C 7.362038 5.360796 5.283605 4.931353 5.474610 21 C 8.355258 6.404961 6.529044 6.143697 6.764592 22 C 9.231599 7.485524 7.596237 7.341416 7.878835 23 C 9.227483 7.676958 7.631447 7.540365 7.927102 24 C 8.336123 6.830741 6.599252 6.595185 6.865322 25 C 7.360767 5.630791 5.342867 5.233293 5.556208 26 C 3.298547 2.513518 1.523522 2.534446 2.996442 27 C 3.697014 3.578311 2.531584 3.620626 3.664308 28 C 4.367184 4.718798 3.806458 4.768364 4.659545 29 C 4.692720 5.077796 4.349494 5.121802 5.099160 30 C 4.379336 4.391189 3.847979 4.419980 4.640408 31 C 3.689192 3.108521 2.562031 3.122545 3.617475 32 H 3.127792 4.450581 5.212157 6.616899 7.616002 33 H 1.081251 2.861439 3.567823 4.866345 5.897126 34 H 4.331514 2.644314 1.922164 2.491935 3.088014 35 H 4.919495 2.741595 2.168124 1.093890 2.155003 36 H 8.121464 5.739896 5.873732 4.948482 5.670689 37 H 8.602757 6.557208 6.819721 6.309608 7.042933 38 H 10.072354 8.348332 8.559071 8.273630 8.858601 39 H 8.581075 7.288034 6.941245 7.071704 7.207641 40 H 6.804819 5.139521 4.623144 4.606726 4.782831 41 H 3.967104 3.815766 2.721548 3.861045 3.816142 42 H 5.525351 6.125503 5.433292 6.173160 6.064325 43 H 5.038028 5.072266 4.697020 5.094321 5.353673 44 H 2.734471 1.091648 2.187360 2.820473 4.229289 45 H 3.303461 1.091639 2.176962 2.726909 4.170088 46 H 6.042055 4.213961 2.776880 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861907 4.238159 2.825154 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609112 5.698091 0.000000 20 C 3.594274 2.534713 1.469009 4.229201 0.000000 21 C 4.719918 3.027769 2.501815 3.716848 1.401822 22 C 5.975465 4.404756 3.772669 2.451533 2.423116 23 C 6.323230 5.204805 4.268666 1.429442 2.799762 24 C 5.539407 4.941116 3.761870 2.452637 2.423042 25 C 4.156101 3.761273 2.484606 3.718625 1.401161 26 C 3.860882 6.241374 5.755246 10.300164 6.765644 27 C 4.871232 7.236132 6.556593 10.540028 7.376695 28 C 6.125652 8.527965 7.909056 11.876570 8.756628 29 C 6.573434 8.982762 8.551638 12.922250 9.550058 30 C 5.866978 8.208796 7.960310 12.737008 9.094017 31 C 4.524784 6.846640 6.606913 11.493847 7.764305 32 H 6.732508 7.888344 6.999158 8.828272 7.084302 33 H 5.726784 7.628268 7.211465 11.266663 8.067335 34 H 2.451101 4.200375 3.185381 7.108880 3.792865 35 H 2.118397 4.258543 4.329310 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603456 2.937842 37 H 4.826429 2.740220 2.728121 4.582707 2.161616 38 H 6.864519 5.069579 4.647754 2.671565 3.407098 39 H 6.181792 5.880678 4.631872 2.674021 3.406832 40 H 3.774976 4.030353 2.683312 4.593830 2.150249 41 H 4.889461 7.136065 6.280206 9.778158 6.913795 42 H 7.638220 10.049855 9.628577 13.940956 10.620976 43 H 6.510791 8.766360 8.659659 13.628462 9.868006 44 H 3.388299 5.143695 5.011409 9.887143 6.131587 45 H 2.546023 3.913069 3.528341 8.131816 4.476697 46 H 2.764300 4.798000 4.187321 8.566602 5.081691 47 H 2.690421 4.481702 4.391612 9.421592 5.574928 48 H 3.434131 5.704595 5.400960 10.235578 6.523060 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787388 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037610 9.080612 9.038036 7.930052 6.717710 27 C 8.707737 9.617758 9.376162 8.155190 7.068174 28 C 10.090605 11.001346 10.736283 9.493930 8.430740 29 C 10.847263 11.857706 11.719387 10.531983 9.387504 30 C 10.325640 11.435629 11.459814 10.366919 9.134045 31 C 8.970789 10.104178 10.188850 9.147700 7.883542 32 H 7.856395 8.302438 8.032874 7.270373 6.765217 33 H 9.090444 10.050094 10.099623 9.188381 8.133985 34 H 5.120959 6.012354 5.856928 4.738824 3.549815 35 H 6.800455 8.070165 8.399508 7.541856 6.166776 36 H 2.929401 4.249293 5.271609 5.283652 4.287663 37 H 1.085257 2.133310 3.389056 3.872391 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262544 9.057907 8.684970 7.412153 6.426436 42 H 11.924963 12.924551 12.757688 11.549895 10.427100 43 H 11.052818 12.215053 12.322645 11.275960 10.010489 44 H 7.097381 8.255546 8.567683 7.788486 6.551778 45 H 5.418727 6.521427 6.821688 6.100856 4.908229 46 H 6.437706 7.422961 7.300825 6.143225 4.914345 47 H 6.771918 7.925494 8.078708 7.113216 5.803299 48 H 7.827881 8.929382 8.929052 7.816108 6.534951 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386270 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786389 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638963 6.474511 7.246091 7.254674 33 H 3.121888 3.604823 4.014642 4.035520 3.598853 34 H 3.194433 3.608132 4.993255 5.875259 5.633194 35 H 2.758630 4.036918 4.994001 5.048546 4.095296 36 H 7.295108 8.312031 9.598531 10.022267 9.203338 37 H 8.338247 9.149195 10.518478 11.161016 10.515054 38 H 10.059397 10.641818 12.027407 12.854215 12.386099 39 H 8.155138 8.195932 9.481277 10.612231 10.588778 40 H 5.896964 6.131450 7.471910 8.478018 8.316489 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974613 4.910840 4.965855 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320579 3.653286 4.737904 5.443980 5.226277 47 H 4.006250 4.726050 5.640886 5.962971 5.409425 48 H 2.663626 3.188249 3.928242 4.239080 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506819 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951920 4.910497 0.000000 35 H 2.824021 7.117038 4.795810 3.492949 0.000000 36 H 7.843564 8.688653 8.556250 5.241768 5.201962 37 H 9.137514 8.315151 9.275486 5.649723 6.813042 38 H 11.038966 9.057826 10.896070 7.036261 8.940062 39 H 9.446129 7.324173 9.455352 5.024228 8.080810 40 H 7.124787 6.403474 7.536278 2.762039 5.623152 41 H 3.368415 5.283108 4.149029 3.165931 4.518273 42 H 3.389596 8.032555 4.802508 6.928983 6.056091 43 H 2.135099 8.047864 4.126004 6.554352 4.566538 44 H 2.794040 5.150831 2.702171 3.633600 2.572183 45 H 4.099030 4.582081 3.798092 2.546477 3.019067 46 H 4.247925 7.379902 6.214279 2.662277 3.061599 47 H 4.429271 8.570760 6.827306 3.900308 2.516917 48 H 3.068388 7.874465 5.718105 3.756729 2.475624 36 37 38 39 40 36 H 0.000000 37 H 2.309131 0.000000 38 H 4.710863 2.459145 0.000000 39 H 6.298210 4.957103 4.301407 0.000000 40 H 4.758661 4.297479 4.956860 2.475169 0.000000 41 H 8.213060 8.815047 10.103633 7.350876 5.444895 42 H 11.085362 12.244325 13.926246 11.589018 9.497585 43 H 9.711221 11.158602 13.134078 11.550425 9.235015 44 H 6.035320 7.109146 9.065131 8.302729 6.104931 45 H 4.819050 5.519226 7.341756 6.673084 4.592391 46 H 5.809609 6.874457 8.449153 6.369744 4.033471 47 H 5.372401 6.959659 8.856012 7.531681 5.145084 48 H 6.701142 8.108007 9.919658 8.081805 5.695769 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965282 4.514082 0.000000 45 H 4.563386 7.190071 6.074724 1.773866 0.000000 46 H 3.492364 6.400423 6.061844 4.762898 4.395574 47 H 4.894388 6.878355 5.989850 4.918715 4.817699 48 H 3.550532 5.137176 4.551639 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213532153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000040 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2282 255. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000232 -0.000000942 -0.000000862 2 9 0.000000020 -0.000000232 -0.000000154 3 9 0.000001029 0.000001351 0.000000516 4 8 0.000000218 0.000000336 0.000000173 5 7 -0.000000651 0.000000582 0.000000723 6 7 -0.000000710 0.000000257 0.000000536 7 7 -0.000001053 0.000001255 0.000001499 8 7 0.000000038 -0.000000192 -0.000000071 9 7 -0.000000219 -0.000000095 0.000000088 10 6 -0.000000777 0.000000433 0.000001000 11 6 -0.000000594 -0.000000087 0.000000410 12 6 -0.000000607 0.000000021 0.000000343 13 6 0.000000147 0.000000112 -0.000000111 14 6 0.000000221 -0.000000226 -0.000000363 15 6 0.000000853 -0.000000086 -0.000000600 16 6 0.000000269 -0.000000685 -0.000000377 17 6 -0.000000235 -0.000001264 -0.000000782 18 6 0.000000115 -0.000000585 -0.000000784 19 6 -0.000000218 -0.000000245 0.000000023 20 6 -0.000000119 -0.000000585 -0.000000394 21 6 -0.000000362 -0.000000656 -0.000000463 22 6 -0.000000436 -0.000000729 -0.000000267 23 6 -0.000000234 -0.000000269 -0.000000199 24 6 0.000000086 -0.000000025 -0.000000116 25 6 -0.000000057 -0.000000281 -0.000000214 26 6 0.000000225 0.000000410 0.000000148 27 6 0.000000516 0.000000759 0.000000296 28 6 0.000000632 0.000000980 0.000000504 29 6 0.000000638 0.000000841 0.000000265 30 6 0.000000374 0.000000415 0.000000118 31 6 0.000000222 0.000000121 0.000000124 32 1 -0.000001010 0.000000890 0.000001301 33 1 -0.000000627 0.000000432 0.000000736 34 1 0.000000224 0.000000164 0.000000047 35 1 0.000000131 -0.000000470 -0.000000491 36 1 -0.000000408 -0.000001380 -0.000000847 37 1 -0.000000606 -0.000001107 -0.000000549 38 1 -0.000000660 -0.000000917 -0.000000345 39 1 0.000000249 0.000000268 0.000000073 40 1 0.000000300 0.000000072 -0.000000067 41 1 0.000000609 0.000000887 0.000000344 42 1 0.000000753 0.000001012 0.000000369 43 1 0.000000309 0.000000268 0.000000038 44 1 -0.000000575 -0.000000243 0.000000121 45 1 -0.000000545 -0.000000257 0.000000095 46 1 0.000000892 0.000000049 -0.000000441 47 1 0.000000908 -0.000000385 -0.000000881 48 1 0.000000959 0.000000032 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001499 RMS 0.000000569 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 0.000000061 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= 4.68D-11 DEPred=-1.48D-11 R=-3.16D+00 Trust test=-3.16D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-9.73832760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20513 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00000 -0.00000 3.11787 D3 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11055 0.00000 0.00000 0.00001 0.00001 -3.11054 D5 1.23606 -0.00000 0.00000 -0.00001 -0.00001 1.23605 D6 -0.87256 -0.00000 0.00000 -0.00001 -0.00001 -0.87257 D7 -2.96941 0.00000 0.00000 -0.00001 -0.00001 -2.96942 D8 0.00364 0.00000 0.00000 0.00001 0.00001 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 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3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.064712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972960 6.685671 2 9 0 -2.018489 10.802730 2.800191 3 9 0 2.366572 9.395215 -0.054848 4 8 0 1.083376 8.432577 4.455565 5 7 0 1.115335 11.190446 5.099053 6 7 0 2.097018 10.918148 5.982101 7 7 0 2.730057 12.575638 4.579136 8 7 0 -0.484682 7.382122 6.489047 9 7 0 3.758515 4.215876 11.982162 10 6 0 3.039214 11.773532 5.629297 11 6 0 1.511155 12.175281 4.271200 12 6 0 -0.112704 10.433345 5.106644 13 6 0 -0.057033 9.194294 4.172751 14 6 0 -1.349039 8.335055 4.371638 15 6 0 -1.352177 7.108869 3.451823 16 6 0 -1.469125 7.889809 5.802129 17 6 0 -2.181896 7.279897 8.045552 18 6 0 -0.861541 7.036547 7.767929 19 6 0 2.977803 4.698297 11.269393 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111901 6.374181 10.061046 22 6 0 0.817381 5.800578 10.912229 23 6 0 2.015283 5.290118 10.393831 24 6 0 2.267863 5.364725 9.018330 25 6 0 1.329327 5.937647 8.175090 26 6 0 0.056486 9.651384 2.723855 27 6 0 1.173929 9.306746 1.963451 28 6 0 1.281479 9.742302 0.651785 29 6 0 0.308408 10.522354 0.047123 30 6 0 -0.810995 10.873874 0.793773 31 6 0 -0.916156 10.437340 2.103755 32 1 0 3.982968 11.823856 6.155272 33 1 0 0.886149 12.564619 3.479438 34 1 0 0.931538 8.013622 5.323168 35 1 0 -2.212460 8.963231 4.133948 36 1 0 -2.731949 7.071851 8.951960 37 1 0 -1.024021 6.787100 10.479756 38 1 0 0.627638 5.752009 11.979095 39 1 0 3.196204 4.971168 8.618312 40 1 0 1.519948 5.990350 7.109040 41 1 0 1.954611 8.701578 2.407149 42 1 0 0.428274 10.844594 -0.981049 43 1 0 -1.604696 11.481731 0.373493 44 1 0 -0.937378 11.088956 4.820665 45 1 0 -0.265810 10.108329 6.137468 46 1 0 -0.463412 6.500621 3.634175 47 1 0 -2.239522 6.496786 3.633176 48 1 0 -1.354686 7.415219 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898402 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787179 0.000000 5 N 5.430691 3.905886 5.599209 2.832126 0.000000 6 N 5.895806 5.203391 6.231913 3.088016 1.348193 7 N 7.617026 5.371828 5.632141 4.460020 2.190068 8 N 2.554162 5.259351 7.416519 2.774403 4.358379 9 N 9.345095 12.691297 13.177733 9.032530 10.149296 10 C 7.181375 5.875939 6.198252 4.045359 2.079053 11 C 6.595171 4.062777 5.212983 3.771580 1.346074 12 C 4.082160 3.014662 5.819409 2.420245 1.442685 13 C 4.030380 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714194 3.809620 5.599394 2.948155 5.045915 16 C 1.736538 4.218832 7.161215 2.936510 4.250642 17 C 1.714008 6.320669 9.527833 4.987853 5.903048 18 C 2.541483 6.340433 8.785207 4.086974 5.318442 19 C 8.186118 11.573868 12.274896 7.997622 9.148218 20 C 3.980877 7.626933 9.489134 4.766858 6.027176 21 C 4.697982 8.715913 10.844389 6.089918 7.023097 22 C 6.071661 9.943282 11.644664 6.977585 7.932999 23 C 6.761598 10.213892 11.231657 6.782810 7.978625 24 C 6.292321 9.306447 9.928602 5.624371 7.115341 25 C 4.977392 7.985390 8.986798 4.485537 6.090953 26 C 5.255759 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827122 3.615584 2.348804 4.939848 5.159406 30 C 6.910544 2.342822 3.606040 4.791376 4.727198 31 C 5.590320 1.354131 4.064713 3.680789 3.696746 32 H 7.958654 6.951025 6.861240 4.774663 3.120917 33 H 6.794836 3.464470 4.972720 4.250352 2.136359 34 H 4.125041 4.779874 5.735082 0.975353 3.190019 35 H 2.837852 2.280414 6.220945 3.353738 4.118996 36 H 2.449670 7.229990 10.607333 6.051929 6.827101 37 H 4.422244 8.722957 11.369972 6.590873 7.274495 38 H 6.770292 10.805742 12.693015 7.999791 8.783475 39 H 7.118045 9.749393 9.771601 5.811529 7.442756 40 H 4.918926 7.365169 7.976914 3.632630 5.589701 41 H 6.558010 4.511634 2.590805 2.242191 3.761010 42 H 8.861000 4.504017 2.591438 5.983624 6.128564 43 H 7.348247 2.553651 4.506439 5.760762 5.460250 44 H 4.157627 2.309338 6.128252 3.357542 2.073989 45 H 3.482608 3.832949 6.766295 2.730796 2.038834 46 H 4.209660 4.649939 5.476894 2.607621 5.160694 47 H 3.466766 4.391340 6.574079 3.932589 5.952671 48 H 4.608270 3.474726 4.879401 3.345549 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407453 6.399603 0.000000 9 N 9.147772 11.213748 7.629164 0.000000 10 C 1.320563 1.357126 5.695743 9.899214 0.000000 11 C 2.202454 1.319406 5.645935 11.307594 2.083457 12 C 2.425764 3.598468 3.370366 10.045696 3.464658 13 C 3.299296 4.400739 2.971881 10.016484 4.284943 14 C 4.597964 5.887667 2.477623 10.048623 5.715033 15 C 5.727989 6.915275 3.170480 10.356412 6.766446 16 C 4.681944 6.409823 1.303353 8.889252 5.953007 17 C 5.983628 8.011753 2.305145 7.757165 7.300071 18 C 5.197026 7.331406 1.377311 6.860092 6.498359 19 C 8.210833 10.337960 6.484091 1.162016 9.048392 20 C 5.583641 7.822402 2.460840 5.391210 6.796485 21 C 6.493438 8.751350 3.730159 4.830020 7.663088 22 C 7.220329 9.469311 4.874546 3.508034 8.277808 23 C 7.151556 9.348817 5.086615 2.591456 8.110726 24 C 6.331538 8.480408 4.247784 3.510868 7.290633 25 C 5.495811 7.678272 2.867034 4.833140 6.592597 26 C 4.047794 4.375079 4.429343 11.356320 4.673518 27 C 4.426993 4.466430 5.190008 11.531331 4.796118 28 C 5.519057 5.054726 6.539373 12.847354 5.656072 29 C 6.211260 5.533489 7.210300 13.932697 6.339038 30 C 5.947878 5.455641 6.688419 13.798166 6.246262 31 C 4.934771 4.898439 5.362024 12.575455 5.464413 32 H 2.099310 2.149225 6.308748 9.585633 1.081598 33 H 3.231160 2.146963 6.147780 12.257582 3.143788 34 H 3.198250 4.959863 1.940038 8.170488 4.321219 35 H 5.080253 6.138090 3.321387 10.944605 6.141167 36 H 6.850765 8.902066 3.348495 7.711345 8.151823 37 H 6.858232 9.078414 4.070713 5.633921 8.056137 38 H 8.050590 10.283068 5.833966 3.487421 9.077135 39 H 6.597301 8.623236 4.888292 3.493156 7.431757 40 H 5.087847 7.157569 2.517928 5.648651 6.159789 41 H 4.208770 4.508568 4.934876 10.726437 4.582084 42 H 7.160697 6.261819 8.283992 14.935703 7.167747 43 H 6.743649 6.137927 7.447229 14.707748 7.019581 44 H 3.253563 3.964674 4.090115 10.980786 4.115315 45 H 2.502579 4.182252 2.757483 9.223699 3.735549 46 H 5.619884 6.927988 2.987941 9.629829 6.637205 47 H 6.623554 7.908476 3.466883 10.530173 7.726163 48 H 6.082403 6.931894 4.177894 11.320042 6.979330 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876953 3.914954 2.558541 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200635 4.781524 4.814411 3.912116 4.671191 18 C 6.653074 4.379662 4.269475 3.668593 4.344505 19 C 10.345581 8.967803 8.932332 8.917769 9.256024 20 C 7.362029 5.360785 5.283601 4.931353 5.474617 21 C 8.355201 6.404913 6.529017 6.143688 6.764605 22 C 9.231546 7.485480 7.596215 7.341409 7.878850 23 C 9.227471 7.676944 7.631443 7.540366 7.927113 24 C 8.336157 6.830761 6.599271 6.595194 6.865328 25 C 7.360809 5.630819 5.342890 5.233303 5.556211 26 C 3.298544 2.513518 1.523521 2.534445 2.996440 27 C 3.697015 3.578312 2.531584 3.620624 3.664304 28 C 4.367184 4.718798 3.806458 4.768362 4.659541 29 C 4.692717 5.077796 4.349494 5.121800 5.099157 30 C 4.379331 4.391188 3.847978 4.419978 4.640406 31 C 3.689186 3.108519 2.562030 3.122544 3.617474 32 H 3.127793 4.450581 5.212158 6.616901 7.616004 33 H 1.081251 2.861440 3.567824 4.866344 5.897125 34 H 4.331512 2.644312 1.922165 2.491940 3.088020 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121481 5.739908 5.873737 4.948482 5.670683 37 H 8.602662 6.557129 6.819676 6.309589 7.042945 38 H 10.072273 8.348270 8.559037 8.273620 8.858618 39 H 8.581143 7.288077 6.941279 7.071720 7.207645 40 H 6.804909 5.139586 4.623193 4.606745 4.782826 41 H 3.967108 3.815768 2.721549 3.861044 3.816138 42 H 5.525348 6.125503 5.433292 6.173158 6.064322 43 H 5.038021 5.072265 4.697019 5.094320 5.353672 44 H 2.734471 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042059 4.213962 2.776883 2.166411 1.092301 47 H 6.835199 4.710727 3.511545 2.171984 1.093121 48 H 5.861900 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027774 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799761 24 C 5.539411 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761264 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300165 6.765641 27 C 4.871232 7.236134 6.556593 10.540034 7.376695 28 C 6.125651 8.527965 7.909055 11.876578 8.756629 29 C 6.573432 8.982762 8.551636 12.922254 9.550058 30 C 5.866976 8.208796 7.960307 12.737007 9.094014 31 C 4.524783 6.846641 6.606909 11.493844 7.764300 32 H 6.732514 7.888362 6.999161 8.828260 7.084298 33 H 5.726785 7.628275 7.211461 11.266652 8.067326 34 H 2.451106 4.200381 3.185384 7.108880 3.792866 35 H 2.118398 4.258543 4.329308 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603447 2.937838 37 H 4.826415 2.740233 2.728119 4.582709 2.161615 38 H 6.864512 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030340 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280207 9.778167 6.913798 42 H 7.638218 10.049854 9.628575 13.940961 10.620975 43 H 6.510789 8.766359 8.659655 13.628459 9.868001 44 H 3.388298 5.143699 5.011400 9.887125 6.131574 45 H 2.546026 3.913080 3.528334 8.131797 4.476683 46 H 2.764295 4.797990 4.187320 8.566615 5.081696 47 H 2.690424 4.481701 4.391623 9.421616 5.574945 48 H 3.434131 5.704593 5.400961 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037586 9.080592 9.038035 7.930072 6.717733 27 C 8.707717 9.617743 9.376166 8.155215 7.068199 28 C 10.090586 11.001331 10.736288 9.493956 8.430766 29 C 10.847242 11.857688 11.719389 10.532006 9.387527 30 C 10.325614 11.435607 11.459812 10.366939 9.134066 31 C 8.970761 10.104154 10.188846 9.147718 7.883562 32 H 7.856333 8.302376 8.032863 7.270423 6.765274 33 H 9.090390 10.050044 10.099611 9.188413 8.134023 34 H 5.120940 6.012338 5.856928 4.738844 3.549841 35 H 6.800442 8.070155 8.399506 7.541864 6.166785 36 H 2.929413 4.249298 5.271601 5.283635 4.287645 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262529 9.057896 8.684977 7.412181 6.426464 42 H 11.924942 12.924534 12.757692 11.549919 10.427124 43 H 11.052791 12.215029 12.322642 11.275978 10.010508 44 H 7.097330 8.255500 8.567666 7.788503 6.551802 45 H 5.418672 6.521378 6.821669 6.100872 4.908254 46 H 6.437718 7.422976 7.300836 6.143228 4.914343 47 H 6.771950 7.925527 8.078729 7.113224 5.803301 48 H 7.827889 8.929392 8.929060 7.816113 6.534953 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649028 5.638964 6.474510 7.246087 7.254669 33 H 3.121888 3.604826 4.014646 4.035519 3.598849 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295112 8.312033 9.598532 10.022269 9.203339 37 H 8.338203 9.149156 10.518439 11.160974 10.515007 38 H 10.059365 10.641791 12.027381 12.854185 12.386065 39 H 8.155175 8.195975 9.481321 10.612272 10.588814 40 H 5.897011 6.131500 7.471957 8.478063 8.316531 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910842 4.965856 4.034612 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320585 3.653291 4.737909 5.443986 5.226283 47 H 4.006245 4.726045 5.640878 5.962962 5.409417 48 H 2.663619 3.188238 3.928231 4.239073 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506814 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951919 4.910496 0.000000 35 H 2.824019 7.117039 4.795806 3.492953 0.000000 36 H 7.843566 8.688678 8.556263 5.241775 5.201964 37 H 9.137466 8.315047 9.275395 5.649688 6.813018 38 H 11.038930 9.057730 10.895993 7.036236 8.940047 39 H 9.446163 7.324267 9.455415 5.024263 8.080825 40 H 7.124829 6.403587 7.536360 2.762100 5.623171 41 H 3.368415 5.283113 4.149036 3.165932 4.518271 42 H 3.389596 8.032551 4.802507 6.928984 6.056087 43 H 2.135099 8.047857 4.125997 6.554353 4.566535 44 H 2.794039 5.150831 2.702171 3.633598 2.572182 45 H 4.099029 4.582080 3.798092 2.546473 3.019071 46 H 4.247930 7.379908 6.214284 2.662284 3.061599 47 H 4.429265 8.570765 6.827302 3.900318 2.516913 48 H 3.068386 7.874459 5.718099 3.756729 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309169 0.000000 38 H 4.710876 2.459148 0.000000 39 H 6.298189 4.957104 4.301407 0.000000 40 H 4.758637 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815014 10.103612 7.350922 5.444948 42 H 11.085363 12.244283 13.926216 11.589060 9.497630 43 H 9.711222 11.158553 13.134041 11.550459 9.235055 44 H 6.035330 7.109064 9.065065 8.302768 6.104989 45 H 4.819067 5.519141 7.341688 6.673121 4.592454 46 H 5.809596 6.874470 8.449172 6.369744 4.033457 47 H 5.372396 6.959697 8.856052 7.531680 5.145067 48 H 6.701138 8.108013 9.919670 8.081809 5.695766 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492368 6.400429 6.061850 4.762900 4.395575 47 H 4.894384 6.878346 5.989842 4.918712 4.817702 48 H 3.550519 5.137169 4.551639 4.417713 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213308513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000061 0.000002 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 472. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3277 3016. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 472. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2410 2234. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 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 -0.000000034 -0.000001144 -0.000000704 2 9 -0.000000102 -0.000000181 -0.000000165 3 9 0.000000866 0.000001407 0.000000616 4 8 0.000000251 0.000000400 0.000000048 5 7 -0.000000462 -0.000000210 0.000000290 6 7 -0.000000864 0.000000543 0.000000941 7 7 -0.000000570 0.000000213 0.000000587 8 7 0.000000060 -0.000000367 -0.000000570 9 7 -0.000000298 -0.000000106 0.000000045 10 6 -0.000001066 0.000000963 0.000001255 11 6 -0.000000988 0.000001184 0.000001388 12 6 -0.000000252 -0.000000118 0.000000116 13 6 0.000000092 0.000000058 0.000000151 14 6 0.000000303 -0.000000358 -0.000000417 15 6 0.000000757 -0.000000199 -0.000000545 16 6 0.000000066 -0.000000405 -0.000000540 17 6 -0.000000256 -0.000001022 -0.000000699 18 6 -0.000000207 -0.000000694 -0.000000258 19 6 -0.000000214 -0.000000142 -0.000000045 20 6 -0.000000167 -0.000000552 -0.000000345 21 6 -0.000000406 -0.000000823 -0.000000400 22 6 -0.000000506 -0.000000701 -0.000000346 23 6 -0.000000146 -0.000000372 -0.000000051 24 6 0.000000085 -0.000000029 -0.000000056 25 6 0.000000114 -0.000000142 -0.000000210 26 6 0.000000377 0.000000291 0.000000109 27 6 0.000000541 0.000000754 0.000000334 28 6 0.000000781 0.000000998 0.000000252 29 6 0.000000624 0.000000789 0.000000334 30 6 0.000000355 0.000000425 0.000000124 31 6 0.000000219 0.000000243 -0.000000091 32 1 -0.000001010 0.000000821 0.000001261 33 1 -0.000000649 0.000000469 0.000000745 34 1 0.000000086 0.000000207 0.000000086 35 1 0.000000183 -0.000000481 -0.000000448 36 1 -0.000000348 -0.000001334 -0.000000909 37 1 -0.000000602 -0.000001150 -0.000000559 38 1 -0.000000664 -0.000000938 -0.000000373 39 1 0.000000294 0.000000275 0.000000057 40 1 0.000000350 0.000000061 -0.000000160 41 1 0.000000594 0.000000897 0.000000405 42 1 0.000000770 0.000001010 0.000000381 43 1 0.000000302 0.000000270 0.000000037 44 1 -0.000000501 -0.000000256 0.000000146 45 1 -0.000000557 -0.000000239 0.000000092 46 1 0.000000925 0.000000080 -0.000000494 47 1 0.000000923 -0.000000407 -0.000000873 48 1 0.000000952 0.000000008 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001407 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000063 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -1.09D-11 DEPred=-4.06D-11 R= 2.69D-01 Trust test= 2.69D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.00286674D-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= 2.41177669D-03 Quartic linear search produced a step of -0.44245. 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 3.28158 0.00000 -0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 -0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 -0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 -0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 -0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R27 2.06570 0.00000 -0.00000 0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 0.00000 2.77602 R32 2.70125 -0.00000 -0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 -0.00000 0.00000 2.64781 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64654 0.00000 -0.00000 0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.461130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972974 6.685679 2 9 0 -2.018490 10.802729 2.800186 3 9 0 2.366573 9.395208 -0.054847 4 8 0 1.083374 8.432580 4.455567 5 7 0 1.115336 11.190449 5.099050 6 7 0 2.097017 10.918154 5.982102 7 7 0 2.730063 12.575633 4.579125 8 7 0 -0.484684 7.382125 6.489050 9 7 0 3.758515 4.215865 11.982156 10 6 0 3.039216 11.773533 5.629292 11 6 0 1.511158 12.175282 4.271194 12 6 0 -0.112704 10.433350 5.106642 13 6 0 -0.057033 9.194296 4.172751 14 6 0 -1.349041 8.335058 4.371641 15 6 0 -1.352180 7.108870 3.451829 16 6 0 -1.469126 7.889816 5.802134 17 6 0 -2.181895 7.279910 8.045558 18 6 0 -0.861541 7.036552 7.767933 19 6 0 2.977803 4.698289 11.269389 20 6 0 0.125555 6.445501 8.681326 21 6 0 -0.111913 6.374154 10.061045 22 6 0 0.817370 5.800548 10.912226 23 6 0 2.015284 5.290114 10.393830 24 6 0 2.267874 5.364749 9.018331 25 6 0 1.329337 5.937673 8.175094 26 6 0 0.056485 9.651383 2.723854 27 6 0 1.173929 9.306743 1.963451 28 6 0 1.281479 9.742296 0.651784 29 6 0 0.308409 10.522346 0.047120 30 6 0 -0.810995 10.873868 0.793769 31 6 0 -0.916156 10.437337 2.103752 32 1 0 3.982970 11.823856 6.155267 33 1 0 0.886154 12.564618 3.479430 34 1 0 0.931535 8.013625 5.323170 35 1 0 -2.212461 8.963234 4.133951 36 1 0 -2.731947 7.071868 8.951968 37 1 0 -1.024042 6.787050 10.479755 38 1 0 0.627617 5.751956 11.979089 39 1 0 3.196224 4.971212 8.618315 40 1 0 1.519968 5.990398 7.109046 41 1 0 1.954610 8.701576 2.407151 42 1 0 0.428274 10.844584 -0.981052 43 1 0 -1.604695 11.481724 0.373487 44 1 0 -0.937377 11.088960 4.820662 45 1 0 -0.265810 10.108336 6.137467 46 1 0 -0.463413 6.500624 3.634180 47 1 0 -2.239523 6.496787 3.633186 48 1 0 -1.354691 7.415217 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898403 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430687 3.905888 5.599209 2.832126 0.000000 6 N 5.895801 5.203394 6.231916 3.088018 1.348193 7 N 7.617023 5.371831 5.632134 4.460015 2.190068 8 N 2.554162 5.259354 7.416518 2.774403 4.358382 9 N 9.345096 12.691301 13.177729 9.032530 10.149304 10 C 7.181370 5.875942 6.198251 4.045357 2.079052 11 C 6.595168 4.062780 5.212982 3.771579 1.346074 12 C 4.082157 3.014664 5.819409 2.420244 1.442685 13 C 4.030378 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714196 3.809620 5.599396 2.948156 5.045915 16 C 1.736538 4.218833 7.161215 2.936510 4.250641 17 C 1.714008 6.320671 9.527833 4.987852 5.903047 18 C 2.541483 6.340436 8.785207 4.086975 5.318444 19 C 8.186119 11.573873 12.274892 7.997622 9.148225 20 C 3.980877 7.626937 9.489133 4.766858 6.027181 21 C 4.697981 8.715927 10.844396 6.089927 7.023122 22 C 6.071661 9.943295 11.644668 6.977593 7.933023 23 C 6.761599 10.213896 11.231654 6.782810 7.978632 24 C 6.292323 9.306443 9.928590 5.624362 7.115329 25 C 4.977394 7.985384 8.986787 4.485526 6.090937 26 C 5.255758 2.374225 3.622611 2.353468 3.021828 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585748 4.077983 1.340607 4.027824 4.680056 29 C 7.827123 3.615584 2.348804 4.939848 5.159408 30 C 6.910545 2.342822 3.606040 4.791377 4.727200 31 C 5.590321 1.354131 4.064713 3.680789 3.696748 32 H 7.958649 6.951028 6.861238 4.774661 3.120917 33 H 6.794834 3.464474 4.972717 4.250350 2.136359 34 H 4.125038 4.779874 5.735082 0.975353 3.190019 35 H 2.837851 2.280415 6.220946 3.353738 4.118997 36 H 2.449669 7.229990 10.607333 6.051928 6.827099 37 H 4.422243 8.722980 11.369987 6.590889 7.274535 38 H 6.770291 10.805760 12.693025 7.999803 8.783509 39 H 7.118047 9.749383 9.771581 5.811512 7.442731 40 H 4.918929 7.365154 7.976894 3.632605 5.589665 41 H 6.558009 4.511634 2.590806 2.242190 3.761009 42 H 8.861001 4.504017 2.591438 5.983623 6.128566 43 H 7.348248 2.553650 4.506439 5.760762 5.460252 44 H 4.157624 2.309341 6.128252 3.357542 2.073989 45 H 3.482603 3.832951 6.766294 2.730795 2.038834 46 H 4.209663 4.649938 5.476893 2.607620 5.160694 47 H 3.466769 4.391342 6.574082 3.932588 5.952672 48 H 4.608271 3.474726 4.879405 3.345551 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407456 6.399604 0.000000 9 N 9.147781 11.213754 7.629165 0.000000 10 C 1.320563 1.357126 5.695745 9.899222 0.000000 11 C 2.202454 1.319406 5.645938 11.307601 2.083457 12 C 2.425764 3.598468 3.370370 10.045703 3.464658 13 C 3.299298 4.400737 2.971883 10.016486 4.284943 14 C 4.597965 5.887666 2.477623 10.048622 5.715032 15 C 5.727991 6.915273 3.170477 10.356406 6.766445 16 C 4.681943 6.409821 1.303353 8.889253 5.953006 17 C 5.983624 8.011752 2.305145 7.757167 7.300068 18 C 5.197028 7.331407 1.377311 6.860092 6.498360 19 C 8.210841 10.337966 6.484091 1.162016 9.048399 20 C 5.583646 7.822406 2.460840 5.391210 6.796488 21 C 6.493465 8.751377 3.730163 4.830019 7.663115 22 C 7.220355 9.469337 4.874548 3.508034 8.277835 23 C 7.151564 9.348823 5.086615 2.591456 8.110732 24 C 6.331524 8.480390 4.247782 3.510869 7.290615 25 C 5.495793 7.678251 2.867030 4.833140 6.592576 26 C 4.047797 4.375076 4.429344 11.356321 4.673519 27 C 4.426996 4.466425 5.190008 11.531330 4.796117 28 C 5.519060 5.054721 6.539373 12.847352 5.656072 29 C 6.211263 5.533486 7.210301 13.932696 6.339039 30 C 5.947881 5.455641 6.688421 13.798168 6.246264 31 C 4.934774 4.898438 5.362026 12.575457 5.464415 32 H 2.099310 2.149225 6.308748 9.585642 1.081598 33 H 3.231160 2.146963 6.147783 12.257588 3.143788 34 H 3.198253 4.959861 1.940037 8.170489 4.321219 35 H 5.080253 6.138090 3.321387 10.944605 6.141167 36 H 6.850760 8.902063 3.348495 7.711348 8.151819 37 H 6.858274 9.078460 4.070719 5.633920 8.056182 38 H 8.050627 10.283108 5.833970 3.487421 9.077176 39 H 6.597272 8.623200 4.888288 3.493157 7.431721 40 H 5.087806 7.157524 2.517922 5.648651 6.159743 41 H 4.208772 4.508560 4.934876 10.726434 4.582082 42 H 7.160700 6.261816 8.283993 14.935702 7.167748 43 H 6.743652 6.137928 7.447231 14.707751 7.019584 44 H 3.253562 3.964676 4.090119 10.980794 4.115315 45 H 2.502578 4.182253 2.757488 9.223708 3.735548 46 H 5.619885 6.927983 2.987938 9.629823 6.637202 47 H 6.623554 7.908474 3.466878 10.530164 7.726161 48 H 6.082407 6.931893 4.177892 11.320037 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200634 4.781523 4.814410 3.912116 4.671191 18 C 6.653077 4.379665 4.269476 3.668593 4.344503 19 C 10.345588 8.967809 8.932334 8.917768 9.256019 20 C 7.362034 5.360790 5.283603 4.931353 5.474614 21 C 8.355227 6.404934 6.529029 6.143691 6.764599 22 C 9.231570 7.485500 7.596225 7.341412 7.878843 23 C 9.227478 7.676950 7.631445 7.540366 7.927109 24 C 8.336143 6.830753 6.599264 6.595191 6.865326 25 C 7.360792 5.630808 5.342881 5.233299 5.556210 26 C 3.298545 2.513518 1.523521 2.534446 2.996441 27 C 3.697014 3.578312 2.531584 3.620625 3.664306 28 C 4.367184 4.718798 3.806458 4.768363 4.659543 29 C 4.692718 5.077796 4.349494 5.121801 5.099159 30 C 4.379333 4.391189 3.847979 4.419979 4.640407 31 C 3.689189 3.108520 2.562031 3.122545 3.617475 32 H 3.127792 4.450581 5.212157 6.616900 7.616002 33 H 1.081251 2.861440 3.567823 4.866344 5.897125 34 H 4.331512 2.644312 1.922164 2.491938 3.088018 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121479 5.739906 5.873736 4.948482 5.670683 37 H 8.602704 6.557163 6.819695 6.309597 7.042939 38 H 10.072309 8.348297 8.559052 8.273624 8.858610 39 H 8.581115 7.288059 6.941265 7.071714 7.207644 40 H 6.804871 5.139559 4.623173 4.606738 4.782829 41 H 3.967106 3.815767 2.721548 3.861044 3.816140 42 H 5.525349 6.125503 5.433292 6.173159 6.064323 43 H 5.038024 5.072266 4.697019 5.094321 5.353673 44 H 2.734472 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042058 4.213962 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423041 25 C 4.156104 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755245 10.300165 6.765643 27 C 4.871232 7.236134 6.556593 10.540033 7.376695 28 C 6.125651 8.527965 7.909055 11.876575 8.756629 29 C 6.573433 8.982762 8.551637 12.922253 9.550058 30 C 5.866977 8.208797 7.960309 12.737008 9.094016 31 C 4.524783 6.846642 6.606911 11.493846 7.764303 32 H 6.732512 7.888359 6.999161 8.828267 7.084301 33 H 5.726785 7.628275 7.211464 11.266658 8.067331 34 H 2.451103 4.200379 3.185383 7.108881 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603451 2.937839 37 H 4.826421 2.740228 2.728120 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181797 5.880671 4.631872 2.674021 3.406832 40 H 3.774982 4.030345 2.683311 4.593830 2.150249 41 H 4.889461 7.136066 6.280207 9.778164 6.913797 42 H 7.638219 10.049855 9.628576 13.940959 10.620976 43 H 6.510790 8.766361 8.659658 13.628462 9.868004 44 H 3.388298 5.143700 5.011404 9.887133 6.131580 45 H 2.546025 3.913079 3.528338 8.131805 4.476689 46 H 2.764296 4.797991 4.187319 8.566609 5.081693 47 H 2.690423 4.481699 4.391618 9.421607 5.574938 48 H 3.434131 5.704593 5.400960 10.235583 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037597 9.080601 9.038036 7.930064 6.717724 27 C 8.707726 9.617750 9.376165 8.155205 7.068189 28 C 10.090595 11.001338 10.736286 9.493945 8.430755 29 C 10.847251 11.857696 11.719389 10.531997 9.387518 30 C 10.325626 11.435617 11.459814 10.366931 9.134058 31 C 8.970773 10.104165 10.188849 9.147711 7.883554 32 H 7.856361 8.302405 8.032869 7.270402 6.765251 33 H 9.090414 10.050066 10.099617 9.188400 8.134007 34 H 5.120948 6.012345 5.856929 4.738836 3.549831 35 H 6.800447 8.070160 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262536 9.057901 8.684975 7.412169 6.426453 42 H 11.924951 12.924542 12.757691 11.549909 10.427114 43 H 11.052803 12.215040 12.322644 11.275971 10.010501 44 H 7.097352 8.255519 8.567673 7.788496 6.551792 45 H 5.418696 6.521399 6.821677 6.100865 4.908243 46 H 6.437712 7.422968 7.300831 6.143226 4.914343 47 H 6.771937 7.925513 8.078721 7.113222 5.803301 48 H 7.827885 8.929387 8.929057 7.816111 6.534952 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649028 5.638962 6.474509 7.246088 7.254670 33 H 3.121888 3.604824 4.014644 4.035519 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295111 8.312033 9.598532 10.022269 9.203340 37 H 8.338222 9.149173 10.518456 11.160992 10.515028 38 H 10.059379 10.641803 12.027393 12.854198 12.386080 39 H 8.155160 8.195958 9.481303 10.612255 10.588800 40 H 5.896991 6.131479 7.471937 8.478044 8.316514 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320583 3.653290 4.737908 5.443984 5.226282 47 H 4.006247 4.726047 5.640881 5.962965 5.409420 48 H 2.663622 3.188242 3.928235 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951918 4.910496 0.000000 35 H 2.824020 7.117039 4.795808 3.492951 0.000000 36 H 7.843567 8.688672 8.556262 5.241773 5.201963 37 H 9.137487 8.315094 9.275435 5.649703 6.813028 38 H 11.038946 9.057774 10.896027 7.036247 8.940053 39 H 9.446149 7.324227 9.455389 5.024249 8.080819 40 H 7.124812 6.403539 7.536326 2.762075 5.623164 41 H 3.368415 5.283109 4.149033 3.165931 4.518271 42 H 3.389596 8.032552 4.802507 6.928984 6.056089 43 H 2.135099 8.047860 4.126000 6.554353 4.566537 44 H 2.794041 5.150831 2.702172 3.633598 2.572182 45 H 4.099030 4.582080 3.798092 2.546473 3.019070 46 H 4.247929 7.379905 6.214282 2.662281 3.061599 47 H 4.429267 8.570763 6.827303 3.900315 2.516915 48 H 3.068387 7.874460 5.718100 3.756729 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309154 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298197 4.957104 4.301407 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815028 10.103621 7.350903 5.444926 42 H 11.085363 12.244302 13.926230 11.589042 9.497611 43 H 9.711224 11.158575 13.134058 11.550445 9.235039 44 H 6.035329 7.109098 9.065093 8.302751 6.104964 45 H 4.819064 5.519178 7.341717 6.673105 4.592427 46 H 5.809598 6.874463 8.449163 6.369744 4.033463 47 H 5.372396 6.959681 8.856035 7.531682 5.145076 48 H 6.701138 8.108010 9.919665 8.081807 5.695767 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514083 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492367 6.400428 6.061849 4.762900 4.395575 47 H 4.894385 6.878349 5.989845 4.918713 4.817702 48 H 3.550523 5.137172 4.551639 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212349040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000025 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3277 3016. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3104 1620. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000135 -0.000001062 -0.000000776 2 9 -0.000000033 -0.000000216 -0.000000144 3 9 0.000000950 0.000001378 0.000000564 4 8 0.000000254 0.000000324 0.000000146 5 7 -0.000000767 0.000000369 0.000000663 6 7 -0.000000655 0.000000310 0.000000626 7 7 -0.000000945 0.000000878 0.000001289 8 7 0.000000083 -0.000000335 -0.000000326 9 7 -0.000000279 -0.000000090 0.000000051 10 6 -0.000000828 0.000000686 0.000001069 11 6 -0.000000627 0.000000309 0.000000662 12 6 -0.000000438 -0.000000051 0.000000214 13 6 0.000000087 0.000000139 0.000000023 14 6 0.000000297 -0.000000257 -0.000000402 15 6 0.000000807 -0.000000141 -0.000000553 16 6 0.000000102 -0.000000562 -0.000000506 17 6 -0.000000218 -0.000001114 -0.000000743 18 6 -0.000000086 -0.000000655 -0.000000448 19 6 -0.000000032 -0.000000298 0.000000151 20 6 -0.000000146 -0.000000557 -0.000000359 21 6 -0.000000429 -0.000000759 -0.000000509 22 6 -0.000000555 -0.000000652 -0.000000267 23 6 -0.000000254 -0.000000288 -0.000000177 24 6 0.000000069 -0.000000029 -0.000000231 25 6 0.000000019 -0.000000163 -0.000000189 26 6 0.000000292 0.000000344 0.000000115 27 6 0.000000533 0.000000750 0.000000309 28 6 0.000000698 0.000000992 0.000000384 29 6 0.000000637 0.000000818 0.000000297 30 6 0.000000374 0.000000408 0.000000129 31 6 0.000000207 0.000000195 0.000000024 32 1 -0.000001021 0.000000861 0.000001287 33 1 -0.000000649 0.000000448 0.000000725 34 1 0.000000177 0.000000185 0.000000043 35 1 0.000000158 -0.000000460 -0.000000479 36 1 -0.000000354 -0.000001349 -0.000000885 37 1 -0.000000591 -0.000001104 -0.000000549 38 1 -0.000000637 -0.000000913 -0.000000319 39 1 0.000000290 0.000000236 0.000000074 40 1 0.000000316 0.000000044 -0.000000132 41 1 0.000000607 0.000000892 0.000000375 42 1 0.000000764 0.000001012 0.000000375 43 1 0.000000304 0.000000270 0.000000042 44 1 -0.000000550 -0.000000235 0.000000107 45 1 -0.000000576 -0.000000264 0.000000123 46 1 0.000000915 0.000000069 -0.000000479 47 1 0.000000914 -0.000000392 -0.000000861 48 1 0.000000956 0.000000027 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000559 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 0.000000036 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= 6.37D-12 DEPred=-1.46D-11 R=-4.36D-01 Trust test=-4.36D-01 RLast= 6.11D-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 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.16492337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.463427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972960 6.685670 2 9 0 -2.018490 10.802727 2.800190 3 9 0 2.366577 9.395221 -0.054846 4 8 0 1.083377 8.432578 4.455565 5 7 0 1.115331 11.190448 5.099054 6 7 0 2.097015 10.918149 5.982102 7 7 0 2.730050 12.575644 4.579140 8 7 0 -0.484682 7.382119 6.489045 9 7 0 3.758514 4.215872 11.982161 10 6 0 3.039210 11.773535 5.629298 11 6 0 1.511148 12.175287 4.271205 12 6 0 -0.112707 10.433344 5.106644 13 6 0 -0.057032 9.194293 4.172750 14 6 0 -1.349038 8.335052 4.371636 15 6 0 -1.352173 7.108866 3.451821 16 6 0 -1.469125 7.889807 5.802127 17 6 0 -2.181895 7.279898 8.045551 18 6 0 -0.861540 7.036546 7.767928 19 6 0 2.977802 4.698294 11.269392 20 6 0 0.125556 6.445499 8.681323 21 6 0 -0.111892 6.374199 10.061047 22 6 0 0.817390 5.800595 10.912231 23 6 0 2.015283 5.290116 10.393831 24 6 0 2.267854 5.364705 9.018326 25 6 0 1.329318 5.937627 8.175087 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173931 9.306748 1.963452 28 6 0 1.281482 9.742305 0.651786 29 6 0 0.308411 10.522356 0.047124 30 6 0 -0.810994 10.873874 0.793773 31 6 0 -0.916156 10.437339 2.103755 32 1 0 3.982964 11.823859 6.155272 33 1 0 0.886140 12.564627 3.479445 34 1 0 0.931539 8.013623 5.323168 35 1 0 -2.212459 8.963227 4.133945 36 1 0 -2.731947 7.071852 8.951960 37 1 0 -1.024004 6.787134 10.479759 38 1 0 0.627654 5.752041 11.979099 39 1 0 3.196188 4.971133 8.618307 40 1 0 1.519933 5.990317 7.109034 41 1 0 1.954614 8.701582 2.407150 42 1 0 0.428276 10.844597 -0.981048 43 1 0 -1.604695 11.481730 0.373492 44 1 0 -0.937381 11.088953 4.820665 45 1 0 -0.265813 10.108327 6.137468 46 1 0 -0.463407 6.500619 3.634175 47 1 0 -2.239517 6.496783 3.633173 48 1 0 -1.354680 7.415216 2.402874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898401 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430687 3.905885 5.599209 2.832127 0.000000 6 N 5.895804 5.203390 6.231910 3.088016 1.348193 7 N 7.617023 5.371827 5.632142 4.460023 2.190068 8 N 2.554162 5.259351 7.416519 2.774403 4.358380 9 N 9.345095 12.691297 13.177734 9.032531 10.149299 10 C 7.181372 5.875938 6.198250 4.045359 2.079053 11 C 6.595167 4.062776 5.212988 3.771584 1.346074 12 C 4.082156 3.014662 5.819409 2.420245 1.442685 13 C 4.030378 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714197 3.809621 5.599396 2.948155 5.045915 16 C 1.736539 4.218831 7.161216 2.936510 4.250641 17 C 1.714008 6.320668 9.527834 4.987852 5.903045 18 C 2.541483 6.340432 8.785208 4.086974 5.318440 19 C 8.186117 11.573869 12.274897 7.997623 9.148220 20 C 3.980876 7.626933 9.489134 4.766858 6.027175 21 C 4.697982 8.715906 10.844384 6.089911 7.023083 22 C 6.071661 9.943277 11.644659 6.977580 7.932988 23 C 6.761598 10.213892 11.231657 6.782810 7.978626 24 C 6.292320 9.306452 9.928608 5.624377 7.115355 25 C 4.977391 7.985395 8.986804 4.485544 6.090968 26 C 5.255758 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827122 3.615584 2.348804 4.939848 5.159406 30 C 6.910544 2.342822 3.606040 4.791377 4.727197 31 C 5.590319 1.354131 4.064713 3.680789 3.696746 32 H 7.958652 6.951024 6.861236 4.774663 3.120917 33 H 6.794831 3.464470 4.972729 4.250357 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190019 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827097 37 H 4.422244 8.722945 11.369963 6.590861 7.274469 38 H 6.770293 10.805734 12.693007 7.999783 8.783457 39 H 7.118044 9.749403 9.771611 5.811540 7.442781 40 H 4.918924 7.365179 7.976926 3.632646 5.589730 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860999 4.504017 2.591438 5.983624 6.128564 43 H 7.348246 2.553650 4.506439 5.760762 5.460250 44 H 4.157623 2.309338 6.128251 3.357542 2.073989 45 H 3.482603 3.832949 6.766295 2.730796 2.038835 46 H 4.209661 4.649941 5.476898 2.607621 5.160695 47 H 3.466770 4.391341 6.574080 3.932589 5.952672 48 H 4.608273 3.474728 4.879401 3.345547 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407455 6.399604 0.000000 9 N 9.147776 11.213753 7.629165 0.000000 10 C 1.320563 1.357126 5.695745 9.899219 0.000000 11 C 2.202454 1.319406 5.645937 11.307598 2.083457 12 C 2.425765 3.598468 3.370366 10.045697 3.464658 13 C 3.299296 4.400740 2.971881 10.016484 4.284943 14 C 4.597964 5.887668 2.477622 10.048623 5.715033 15 C 5.727989 6.915277 3.170479 10.356410 6.766446 16 C 4.681944 6.409823 1.303353 8.889253 5.953008 17 C 5.983625 8.011750 2.305145 7.757165 7.300068 18 C 5.197025 7.331405 1.377311 6.860092 6.498358 19 C 8.210836 10.337964 6.484091 1.162016 9.048396 20 C 5.583641 7.822402 2.460840 5.391210 6.796485 21 C 6.493423 8.751335 3.730158 4.830020 7.663072 22 C 7.220317 9.469298 4.874545 3.508035 8.277795 23 C 7.151558 9.348820 5.086615 2.591457 8.110729 24 C 6.331555 8.480427 4.247785 3.510869 7.290652 25 C 5.495829 7.678291 2.867035 4.833140 6.592617 26 C 4.047792 4.375079 4.429343 11.356321 4.673517 27 C 4.426991 4.466431 5.190008 11.531332 4.796116 28 C 5.519055 5.054727 6.539373 12.847355 5.656070 29 C 6.211258 5.533489 7.210300 13.932698 6.339036 30 C 5.947877 5.455641 6.688419 13.798167 6.246260 31 C 4.934770 4.898438 5.362024 12.575456 5.464412 32 H 2.099310 2.149225 6.308749 9.585639 1.081598 33 H 3.231160 2.146963 6.147782 12.257585 3.143788 34 H 3.198250 4.959865 1.940038 8.170488 4.321219 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850762 8.902061 3.348495 7.711343 8.151819 37 H 6.858204 9.078385 4.070710 5.633922 8.056108 38 H 8.050570 10.283046 5.833964 3.487421 9.077113 39 H 6.597330 8.623268 4.888294 3.493157 7.431790 40 H 5.087881 7.157603 2.517932 5.648652 6.159824 41 H 4.208768 4.508569 4.934876 10.726438 4.582083 42 H 7.160695 6.261818 8.283992 14.935704 7.167745 43 H 6.743648 6.137926 7.447229 14.707749 7.019580 44 H 3.253563 3.964673 4.090116 10.980788 4.115315 45 H 2.502580 4.182252 2.757484 9.223701 3.735550 46 H 5.619884 6.927991 2.987938 9.629826 6.637205 47 H 6.623554 7.908477 3.466882 10.530172 7.726163 48 H 6.082402 6.931895 4.177892 11.320039 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200631 4.781520 4.814409 3.912116 4.671193 18 C 6.653073 4.379660 4.269474 3.668592 4.344505 19 C 10.345585 8.967804 8.932332 8.917769 9.256023 20 C 7.362029 5.360784 5.283601 4.931353 5.474616 21 C 8.355187 6.404902 6.529011 6.143686 6.764606 22 C 9.231534 7.485471 7.596210 7.341408 7.878851 23 C 9.227474 7.676944 7.631443 7.540366 7.927112 24 C 8.336174 6.830771 6.599276 6.595195 6.865324 25 C 7.360826 5.630830 5.342896 5.233305 5.556206 26 C 3.298548 2.513518 1.523521 2.534445 2.996441 27 C 3.697020 3.578312 2.531584 3.620624 3.664305 28 C 4.367189 4.718798 3.806458 4.768362 4.659543 29 C 4.692720 5.077796 4.349494 5.121801 5.099159 30 C 4.379333 4.391188 3.847978 4.419979 4.640408 31 C 3.689188 3.108519 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212157 6.616901 7.616003 33 H 1.081251 2.861439 3.567827 4.866346 5.897129 34 H 4.331515 2.644312 1.922165 2.491940 3.088019 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121476 5.739904 5.873736 4.948482 5.670685 37 H 8.602635 6.557109 6.819663 6.309585 7.042948 38 H 10.072253 8.348255 8.559029 8.273618 8.858620 39 H 8.581171 7.288094 6.941290 7.071722 7.207639 40 H 6.804940 5.139608 4.623207 4.606748 4.782818 41 H 3.967114 3.815767 2.721549 3.861044 3.816139 42 H 5.525351 6.125503 5.433292 6.173159 6.064323 43 H 5.038022 5.072265 4.697019 5.094320 5.353673 44 H 2.734469 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042064 4.213963 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501814 3.716849 1.401822 22 C 5.975459 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755243 10.300165 6.765641 27 C 4.871232 7.236134 6.556593 10.540035 7.376695 28 C 6.125651 8.527965 7.909055 11.876578 8.756629 29 C 6.573433 8.982761 8.551636 12.922255 9.550057 30 C 5.866976 8.208795 7.960306 12.737008 9.094013 31 C 4.524782 6.846640 6.606908 11.493844 7.764300 32 H 6.732515 7.888360 6.999160 8.828265 7.084299 33 H 5.726785 7.628271 7.211459 11.266655 8.067326 34 H 2.451106 4.200380 3.185383 7.108880 3.792865 35 H 2.118398 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826412 2.740236 2.728118 4.582710 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407098 39 H 6.181801 5.880665 4.631872 2.674021 3.406832 40 H 3.774988 4.030337 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280207 9.778168 6.913798 42 H 7.638219 10.049854 9.628575 13.940962 10.620975 43 H 6.510789 8.766358 8.659654 13.628460 9.868001 44 H 3.388297 5.143696 5.011398 9.887127 6.131573 45 H 2.546025 3.913076 3.528332 8.131798 4.476682 46 H 2.764295 4.797991 4.187319 8.566612 5.081694 47 H 2.690424 4.481704 4.391624 9.421615 5.574945 48 H 3.434131 5.704595 5.400961 10.235585 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037580 9.080587 9.038035 7.930078 6.717739 27 C 8.707711 9.617738 9.376166 8.155221 7.068206 28 C 10.090581 11.001327 10.736288 9.493961 8.430772 29 C 10.847236 11.857683 11.719390 10.532011 9.387533 30 C 10.325608 11.435602 11.459812 10.366944 9.134072 31 C 8.970755 10.104149 10.188846 9.147723 7.883567 32 H 7.856317 8.302363 8.032867 7.270444 6.765295 33 H 9.090376 10.050032 10.099613 9.188428 8.134038 34 H 5.120933 6.012333 5.856928 4.738850 3.549849 35 H 6.800440 8.070154 8.399506 7.541866 6.166787 36 H 2.929416 4.249299 5.271599 5.283632 4.287642 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262523 9.057892 8.684978 7.412187 6.426471 42 H 11.924936 12.924529 12.757692 11.549924 10.427130 43 H 11.052785 12.215024 12.322642 11.275983 10.010514 44 H 7.097319 8.255491 8.567667 7.788512 6.551811 45 H 5.418660 6.521368 6.821670 6.100882 4.908266 46 H 6.437719 7.422976 7.300833 6.143221 4.914336 47 H 6.771955 7.925531 8.078729 7.113218 5.803294 48 H 7.827889 8.929392 8.929058 7.816108 6.534948 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649026 5.638960 6.474506 7.246084 7.254666 33 H 3.121894 3.604835 4.014654 4.035526 3.598853 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758629 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203339 37 H 8.338192 9.149146 10.518429 11.160963 10.514996 38 H 10.059357 10.641783 12.027373 12.854177 12.386057 39 H 8.155185 8.195986 9.481331 10.612282 10.588824 40 H 5.897024 6.131513 7.471969 8.478074 8.316542 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034611 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320587 3.653294 4.737912 5.443989 5.226286 47 H 4.006246 4.726046 5.640879 5.962963 5.409418 48 H 2.663620 3.188238 3.928231 4.239075 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951918 4.910500 0.000000 35 H 2.824019 7.117039 4.795807 3.492954 0.000000 36 H 7.843565 8.688674 8.556257 5.241774 5.201964 37 H 9.137455 8.315018 9.275369 5.649678 6.813014 38 H 11.038922 9.057706 10.895974 7.036229 8.940044 39 H 9.446172 7.324303 9.455441 5.024273 8.080828 40 H 7.124840 6.403624 7.536389 2.762117 5.623175 41 H 3.368415 5.283109 4.149044 3.165932 4.518271 42 H 3.389596 8.032548 4.802514 6.928984 6.056087 43 H 2.135099 8.047855 4.125999 6.554353 4.566535 44 H 2.794039 5.150831 2.702168 3.633598 2.572182 45 H 4.099029 4.582082 3.798090 2.546473 3.019071 46 H 4.247933 7.379908 6.214291 2.662283 3.061599 47 H 4.429265 8.570764 6.827305 3.900318 2.516913 48 H 3.068388 7.874457 5.718104 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309178 0.000000 38 H 4.710880 2.459149 0.000000 39 H 6.298184 4.957105 4.301408 0.000000 40 H 4.758631 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815003 10.103604 7.350933 5.444962 42 H 11.085362 12.244273 13.926209 11.589070 9.497640 43 H 9.711222 11.158542 13.134033 11.550469 9.235066 44 H 6.035327 7.109044 9.065051 8.302783 6.105007 45 H 4.819062 5.519118 7.341673 6.673139 4.592476 46 H 5.809596 6.874473 8.449173 6.369736 4.033446 47 H 5.372400 6.959706 8.856059 7.531670 5.145054 48 H 6.701141 8.108015 9.919671 8.081803 5.695759 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492371 6.400432 6.061853 4.762900 4.395575 47 H 4.894385 6.878346 5.989843 4.918712 4.817702 48 H 3.550518 5.137170 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212179299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000036 0.000004 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1108 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2037 59. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000078 -0.000001100 -0.000000754 2 9 -0.000000064 -0.000000195 -0.000000186 3 9 0.000000899 0.000001395 0.000000596 4 8 0.000000273 0.000000461 0.000000004 5 7 -0.000000553 0.000000072 0.000000568 6 7 -0.000000785 0.000000389 0.000000716 7 7 -0.000000679 0.000000482 0.000000850 8 7 0.000000077 -0.000000372 -0.000000449 9 7 -0.000000284 -0.000000118 0.000000057 10 6 -0.000001046 0.000000875 0.000001246 11 6 -0.000000852 0.000000756 0.000001021 12 6 -0.000000306 -0.000000024 0.000000156 13 6 0.000000094 0.000000028 0.000000065 14 6 0.000000287 -0.000000356 -0.000000408 15 6 0.000000755 -0.000000156 -0.000000560 16 6 0.000000036 -0.000000445 -0.000000457 17 6 -0.000000224 -0.000001002 -0.000000764 18 6 -0.000000127 -0.000000702 -0.000000390 19 6 -0.000000343 -0.000000053 -0.000000150 20 6 -0.000000139 -0.000000542 -0.000000401 21 6 -0.000000352 -0.000000865 -0.000000336 22 6 -0.000000361 -0.000000760 -0.000000379 23 6 -0.000000177 -0.000000356 -0.000000104 24 6 0.000000069 -0.000000042 0.000000096 25 6 0.000000159 -0.000000164 -0.000000170 26 6 0.000000351 0.000000311 0.000000099 27 6 0.000000520 0.000000762 0.000000338 28 6 0.000000760 0.000000988 0.000000309 29 6 0.000000629 0.000000798 0.000000330 30 6 0.000000345 0.000000420 0.000000155 31 6 0.000000210 0.000000226 -0.000000043 32 1 -0.000001011 0.000000842 0.000001273 33 1 -0.000000656 0.000000466 0.000000732 34 1 0.000000094 0.000000151 0.000000131 35 1 0.000000190 -0.000000468 -0.000000455 36 1 -0.000000388 -0.000001334 -0.000000869 37 1 -0.000000636 -0.000001147 -0.000000553 38 1 -0.000000670 -0.000000935 -0.000000410 39 1 0.000000241 0.000000301 0.000000065 40 1 0.000000339 0.000000065 -0.000000147 41 1 0.000000600 0.000000890 0.000000397 42 1 0.000000768 0.000001013 0.000000370 43 1 0.000000308 0.000000267 0.000000032 44 1 -0.000000547 -0.000000250 0.000000159 45 1 -0.000000543 -0.000000260 0.000000108 46 1 0.000000931 0.000000077 -0.000000486 47 1 0.000000939 -0.000000398 -0.000000869 48 1 0.000000945 0.000000012 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000044 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= 2.27D-12 DEPred=-1.46D-11 R=-1.55D-01 Trust test=-1.55D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.89768638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-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 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 -0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00000 -0.00000 3.11787 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00001 0.00001 -0.00517 D11 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13879 D12 -3.10432 0.00000 0.00000 0.00001 0.00001 -3.10432 D13 0.04525 -0.00000 0.00000 0.00000 0.00000 0.04525 D14 -1.58356 -0.00000 0.00000 -0.00001 -0.00001 -1.58356 D15 2.55361 -0.00000 0.00000 -0.00001 -0.00001 2.55361 D16 0.51161 -0.00000 0.00000 -0.00001 -0.00001 0.51160 D17 1.51155 -0.00000 0.00000 -0.00001 -0.00001 1.51154 D18 -0.63446 -0.00000 0.00000 -0.00001 -0.00001 -0.63447 D19 -2.67647 -0.00000 0.00000 -0.00001 -0.00001 -2.67648 D20 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D22 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00189 D23 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D24 0.00415 -0.00000 0.00000 -0.00001 -0.00001 0.00414 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12467 D28 0.01294 -0.00000 0.00000 -0.00000 -0.00000 0.01294 D29 3.13921 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0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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=-1.159430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972967 6.685676 2 9 0 -2.018490 10.802730 2.800186 3 9 0 2.366574 9.395210 -0.054845 4 8 0 1.083374 8.432579 4.455567 5 7 0 1.115336 11.190448 5.099051 6 7 0 2.097017 10.918153 5.982103 7 7 0 2.730063 12.575631 4.579126 8 7 0 -0.484684 7.382126 6.489049 9 7 0 3.758516 4.215870 11.982157 10 6 0 3.039216 11.773531 5.629293 11 6 0 1.511158 12.175280 4.271195 12 6 0 -0.112704 10.433349 5.106643 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349041 8.335058 4.371641 15 6 0 -1.352181 7.108870 3.451828 16 6 0 -1.469127 7.889815 5.802133 17 6 0 -2.181896 7.279903 8.045556 18 6 0 -0.861542 7.036550 7.767932 19 6 0 2.977804 4.698293 11.269390 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111909 6.374162 10.061045 22 6 0 0.817373 5.800557 10.912227 23 6 0 2.015284 5.290116 10.393830 24 6 0 2.267872 5.364744 9.018331 25 6 0 1.329335 5.937666 8.175093 26 6 0 0.056485 9.651384 2.723854 27 6 0 1.173929 9.306744 1.963452 28 6 0 1.281480 9.742298 0.651786 29 6 0 0.308410 10.522349 0.047121 30 6 0 -0.810994 10.873870 0.793770 31 6 0 -0.916156 10.437338 2.103752 32 1 0 3.982970 11.823854 6.155268 33 1 0 0.886154 12.564617 3.479431 34 1 0 0.931534 8.013625 5.323170 35 1 0 -2.212461 8.963234 4.133951 36 1 0 -2.731949 7.071858 8.951964 37 1 0 -1.024036 6.787064 10.479756 38 1 0 0.627624 5.751971 11.979091 39 1 0 3.196220 4.971202 8.618314 40 1 0 1.519963 5.990385 7.109044 41 1 0 1.954610 8.701577 2.407153 42 1 0 0.428277 10.844587 -0.981051 43 1 0 -1.604694 11.481726 0.373487 44 1 0 -0.937378 11.088959 4.820664 45 1 0 -0.265810 10.108334 6.137468 46 1 0 -0.463415 6.500623 3.634179 47 1 0 -2.239525 6.496788 3.633184 48 1 0 -1.354692 7.415218 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898406 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430691 3.905889 5.599207 2.832126 0.000000 6 N 5.895805 5.203394 6.231914 3.088019 1.348193 7 N 7.617028 5.371831 5.632130 4.460014 2.190068 8 N 2.554162 5.259354 7.416518 2.774402 4.358380 9 N 9.345096 12.691301 13.177727 9.032530 10.149301 10 C 7.181375 5.875942 6.198249 4.045357 2.079052 11 C 6.595173 4.062780 5.212979 3.771578 1.346074 12 C 4.082161 3.014665 5.819408 2.420244 1.442685 13 C 4.030380 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714194 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218834 7.161216 2.936510 4.250641 17 C 1.714008 6.320674 9.527833 4.987853 5.903050 18 C 2.541483 6.340437 8.785207 4.086974 5.318444 19 C 8.186118 11.573872 12.274890 7.997621 9.148221 20 C 3.980877 7.626937 9.489132 4.766858 6.027179 21 C 4.697982 8.715924 10.844393 6.089924 7.023114 22 C 6.071661 9.943293 11.644665 6.977590 7.933015 23 C 6.761599 10.213896 11.231652 6.782809 7.978628 24 C 6.292323 9.306445 9.928591 5.624364 7.115330 25 C 4.977393 7.985387 8.986788 4.485528 6.090940 26 C 5.255760 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642537 3.658381 28 C 7.585749 4.077983 1.340607 4.027823 4.680055 29 C 7.827125 3.615584 2.348804 4.939848 5.159407 30 C 6.910548 2.342822 3.606040 4.791376 4.727199 31 C 5.590323 1.354131 4.064713 3.680789 3.696748 32 H 7.958653 6.951028 6.861236 4.774661 3.120917 33 H 6.794838 3.464473 4.972715 4.250349 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190019 35 H 2.837852 2.280416 6.220947 3.353738 4.118997 36 H 2.449669 7.229994 10.607334 6.051929 6.827103 37 H 4.422244 8.722976 11.369982 6.590884 7.274523 38 H 6.770292 10.805757 12.693020 7.999799 8.783499 39 H 7.118047 9.749386 9.771584 5.811516 7.442736 40 H 4.918928 7.365159 7.976898 3.632611 5.589674 41 H 6.558010 4.511634 2.590806 2.242189 3.761007 42 H 8.861003 4.504017 2.591438 5.983623 6.128565 43 H 7.348251 2.553650 4.506439 5.760762 5.460252 44 H 4.157628 2.309342 6.128252 3.357542 2.073989 45 H 3.482608 3.832952 6.766294 2.730795 2.038834 46 H 4.209660 4.649938 5.476895 2.607621 5.160694 47 H 3.466765 4.391342 6.574082 3.932589 5.952672 48 H 4.608269 3.474725 4.879406 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407455 6.399601 0.000000 9 N 9.147777 11.213750 7.629165 0.000000 10 C 1.320563 1.357126 5.695743 9.899218 0.000000 11 C 2.202454 1.319406 5.645936 11.307598 2.083457 12 C 2.425764 3.598468 3.370367 10.045700 3.464658 13 C 3.299298 4.400736 2.971882 10.016485 4.284943 14 C 4.597965 5.887665 2.477622 10.048623 5.715032 15 C 5.727992 6.915272 3.170479 10.356408 6.766445 16 C 4.681944 6.409822 1.303353 8.889253 5.953006 17 C 5.983627 8.011755 2.305145 7.757166 7.300071 18 C 5.197027 7.331407 1.377311 6.860092 6.498360 19 C 8.210837 10.337962 6.484091 1.162016 9.048395 20 C 5.583644 7.822403 2.460840 5.391210 6.796486 21 C 6.493456 8.751369 3.730162 4.830019 7.663107 22 C 7.220346 9.469328 4.874548 3.508034 8.277826 23 C 7.151560 9.348819 5.086616 2.591456 8.110728 24 C 6.331526 8.480392 4.247783 3.510869 7.290617 25 C 5.495797 7.678254 2.867032 4.833140 6.592580 26 C 4.047796 4.375074 4.429344 11.356321 4.673518 27 C 4.426995 4.466422 5.190008 11.531329 4.796116 28 C 5.519059 5.054717 6.539372 12.847351 5.656070 29 C 6.211262 5.533483 7.210301 13.932695 6.339038 30 C 5.947881 5.455639 6.688420 13.798167 6.246263 31 C 4.934774 4.898437 5.362026 12.575457 5.464414 32 H 2.099310 2.149225 6.308747 9.585637 1.081598 33 H 3.231160 2.146963 6.147781 12.257585 3.143788 34 H 3.198253 4.959859 1.940036 8.170489 4.321218 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850764 8.902068 3.348495 7.711347 8.151823 37 H 6.858261 9.078447 4.070717 5.633920 8.056169 38 H 8.050616 10.283096 5.833969 3.487420 9.077163 39 H 6.597278 8.623206 4.888289 3.493157 7.431728 40 H 5.087817 7.157533 2.517925 5.648651 6.159754 41 H 4.208771 4.508557 4.934874 10.726433 4.582080 42 H 7.160699 6.261812 8.283992 14.935701 7.167746 43 H 6.743652 6.137927 7.447231 14.707750 7.019583 44 H 3.253562 3.964676 4.090117 10.980791 4.115315 45 H 2.502578 4.182253 2.757485 9.223705 3.735548 46 H 5.619886 6.927983 2.987940 9.629825 6.637203 47 H 6.623555 7.908473 3.466880 10.530168 7.726162 48 H 6.082407 6.931892 4.177893 11.320039 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200637 4.781526 4.814411 3.912116 4.671190 18 C 6.653076 4.379664 4.269476 3.668593 4.344504 19 C 10.345584 8.967807 8.932333 8.917769 9.256021 20 C 7.362032 5.360789 5.283602 4.931353 5.474615 21 C 8.355219 6.404928 6.529025 6.143690 6.764601 22 C 9.231562 7.485494 7.596222 7.341411 7.878845 23 C 9.227474 7.676948 7.631444 7.540366 7.927111 24 C 8.336145 6.830754 6.599265 6.595192 6.865327 25 C 7.360795 5.630810 5.342883 5.233301 5.556211 26 C 3.298544 2.513518 1.523521 2.534446 2.996441 27 C 3.697013 3.578311 2.531584 3.620625 3.664306 28 C 4.367182 4.718798 3.806458 4.768363 4.659544 29 C 4.692716 5.077796 4.349494 5.121802 5.099159 30 C 4.379332 4.391189 3.847979 4.419980 4.640408 31 C 3.689188 3.108521 2.562031 3.122545 3.617475 32 H 3.127792 4.450580 5.212157 6.616900 7.616002 33 H 1.081251 2.861440 3.567823 4.866344 5.897124 34 H 4.331511 2.644311 1.922164 2.491938 3.088018 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121483 5.739910 5.873738 4.948482 5.670682 37 H 8.602692 6.557154 6.819690 6.309595 7.042940 38 H 10.072298 8.348289 8.559048 8.273623 8.858612 39 H 8.581120 7.288063 6.941269 7.071716 7.207645 40 H 6.804880 5.139566 4.623179 4.606740 4.782829 41 H 3.967104 3.815766 2.721548 3.861044 3.816140 42 H 5.525347 6.125503 5.433292 6.173160 6.064324 43 H 5.038023 5.072267 4.697020 5.094321 5.353673 44 H 2.734472 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170090 46 H 6.042058 4.213962 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171985 1.093121 48 H 5.861902 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241376 5.755245 10.300165 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125652 8.527966 7.909055 11.876574 8.756628 29 C 6.573434 8.982763 8.551637 12.922252 9.550058 30 C 5.866978 8.208799 7.960309 12.737008 9.094015 31 C 4.524784 6.846644 6.606911 11.493845 7.764303 32 H 6.732513 7.888362 6.999161 8.828262 7.084299 33 H 5.726785 7.628278 7.211463 11.266654 8.067329 34 H 2.451103 4.200379 3.185382 7.108880 3.792865 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740230 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181799 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280206 9.778162 6.913795 42 H 7.638220 10.049856 9.628576 13.940958 10.620975 43 H 6.510791 8.766363 8.659658 13.628461 9.868004 44 H 3.388298 5.143702 5.011403 9.887130 6.131578 45 H 2.546026 3.913082 3.528338 8.131802 4.476687 46 H 2.764296 4.797989 4.187319 8.566611 5.081693 47 H 2.690423 4.481698 4.391620 9.421610 5.574941 48 H 3.434131 5.704592 5.400960 10.235585 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037593 9.080598 9.038035 7.930066 6.717726 27 C 8.707722 9.617747 9.376164 8.155206 7.068191 28 C 10.090591 11.001335 10.736285 9.493947 8.430757 29 C 10.847248 11.857693 11.719388 10.531998 9.387520 30 C 10.325623 11.435614 11.459813 10.366933 9.134060 31 C 8.970771 10.104162 10.188848 9.147713 7.883556 32 H 7.856352 8.302395 8.032865 7.270405 6.765255 33 H 9.090407 10.050059 10.099614 9.188402 8.134010 34 H 5.120945 6.012343 5.856928 4.738838 3.549833 35 H 6.800446 8.070158 8.399507 7.541862 6.166783 36 H 2.929411 4.249297 5.271603 5.283640 4.287650 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057898 8.684973 7.412170 6.426454 42 H 11.924948 12.924539 12.757690 11.549910 10.427116 43 H 11.052800 12.215037 12.322644 11.275973 10.010503 44 H 7.097345 8.255513 8.567671 7.788497 6.551794 45 H 5.418689 6.521392 6.821674 6.100866 4.908245 46 H 6.437713 7.422970 7.300833 6.143227 4.914343 47 H 6.771941 7.925518 8.078724 7.113224 5.803302 48 H 7.827886 8.929389 8.929058 7.816112 6.534952 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649028 5.638961 6.474507 7.246086 7.254669 33 H 3.121886 3.604822 4.014642 4.035517 3.598849 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048545 4.095296 36 H 7.295113 8.312034 9.598533 10.022270 9.203342 37 H 8.338217 9.149168 10.518451 11.160987 10.515023 38 H 10.059375 10.641799 12.027389 12.854194 12.386076 39 H 8.155164 8.195961 9.481306 10.612258 10.588803 40 H 5.896997 6.131484 7.471942 8.478049 8.316518 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320584 3.653291 4.737909 5.443985 5.226282 47 H 4.006247 4.726047 5.640882 5.962966 5.409420 48 H 2.663622 3.188242 3.928235 4.239076 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506815 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951918 4.910495 0.000000 35 H 2.824021 7.117038 4.795807 3.492951 0.000000 36 H 7.843569 8.688677 8.556266 5.241773 5.201964 37 H 9.137482 8.315080 9.275424 5.649698 6.813025 38 H 11.038942 9.057760 10.896017 7.036244 8.940051 39 H 9.446153 7.324234 9.455394 5.024253 8.080821 40 H 7.124817 6.403549 7.536334 2.762082 5.623167 41 H 3.368415 5.283107 4.149031 3.165931 4.518272 42 H 3.389596 8.032550 4.802505 6.928984 6.056090 43 H 2.135099 8.047859 4.125998 6.554353 4.566538 44 H 2.794042 5.150831 2.702172 3.633597 2.572182 45 H 4.099031 4.582080 3.798092 2.546472 3.019070 46 H 4.247930 7.379906 6.214282 2.662282 3.061599 47 H 4.429267 8.570763 6.827302 3.900316 2.516915 48 H 3.068387 7.874460 5.718099 3.756729 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309160 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815022 10.103617 7.350906 5.444930 42 H 11.085364 12.244296 13.926225 11.589045 9.497615 43 H 9.711226 11.158570 13.134054 11.550449 9.235044 44 H 6.035332 7.109088 9.065084 8.302755 6.104971 45 H 4.819069 5.519167 7.341709 6.673108 4.592434 46 H 5.809595 6.874465 8.449165 6.369745 4.033462 47 H 5.372394 6.959685 8.856040 7.531683 5.145075 48 H 6.701137 8.108010 9.919666 8.081809 5.695768 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965285 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773866 0.000000 46 H 3.492368 6.400429 6.061849 4.762900 4.395575 47 H 4.894386 6.878349 5.989845 4.918713 4.817702 48 H 3.550523 5.137172 4.551640 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212314209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3586 1031. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 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 -0.000000128 -0.000001016 -0.000000798 2 9 0.000000040 -0.000000250 -0.000000143 3 9 0.000000988 0.000001367 0.000000542 4 8 0.000000270 0.000000265 0.000000213 5 7 -0.000000900 0.000000537 0.000000533 6 7 -0.000000574 0.000000273 0.000000830 7 7 -0.000001199 0.000000956 0.000001495 8 7 0.000000180 -0.000000458 -0.000000145 9 7 -0.000000137 -0.000000146 0.000000167 10 6 -0.000000676 0.000000643 0.000000834 11 6 -0.000000394 0.000000253 0.000000524 12 6 -0.000000547 -0.000000137 0.000000191 13 6 0.000000089 0.000000172 -0.000000010 14 6 0.000000318 -0.000000201 -0.000000413 15 6 0.000000828 -0.000000123 -0.000000573 16 6 -0.000000052 -0.000000539 -0.000000600 17 6 -0.000000103 -0.000001120 -0.000000783 18 6 -0.000000108 -0.000000684 -0.000000363 19 6 -0.000000316 -0.000000185 -0.000000069 20 6 -0.000000120 -0.000000541 -0.000000419 21 6 -0.000000468 -0.000000766 -0.000000606 22 6 -0.000000480 -0.000000675 -0.000000241 23 6 -0.000000137 -0.000000324 -0.000000163 24 6 0.000000033 -0.000000022 -0.000000216 25 6 0.000000013 -0.000000146 -0.000000092 26 6 0.000000232 0.000000376 0.000000104 27 6 0.000000570 0.000000745 0.000000268 28 6 0.000000658 0.000000987 0.000000457 29 6 0.000000637 0.000000836 0.000000270 30 6 0.000000396 0.000000400 0.000000109 31 6 0.000000123 0.000000199 0.000000112 32 1 -0.000001046 0.000000854 0.000001300 33 1 -0.000000631 0.000000413 0.000000771 34 1 0.000000204 0.000000183 0.000000021 35 1 0.000000141 -0.000000454 -0.000000497 36 1 -0.000000330 -0.000001338 -0.000000903 37 1 -0.000000590 -0.000001103 -0.000000545 38 1 -0.000000651 -0.000000905 -0.000000317 39 1 0.000000251 0.000000252 0.000000082 40 1 0.000000300 0.000000048 -0.000000117 41 1 0.000000608 0.000000896 0.000000359 42 1 0.000000759 0.000001010 0.000000377 43 1 0.000000306 0.000000265 0.000000047 44 1 -0.000000555 -0.000000213 0.000000081 45 1 -0.000000589 -0.000000286 0.000000172 46 1 0.000000928 0.000000058 -0.000000474 47 1 0.000000908 -0.000000390 -0.000000844 48 1 0.000000952 0.000000039 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000565 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 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= -4.23D-11 DEPred=-1.16D-11 R= 3.65D+00 Trust test= 3.65D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-5.60112744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 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0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000026 0.000004 NO Predicted change in Energy=-1.635995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972965 6.685672 2 9 0 -2.018490 10.802725 2.800190 3 9 0 2.366578 9.395224 -0.054845 4 8 0 1.083379 8.432579 4.455566 5 7 0 1.115329 11.190450 5.099053 6 7 0 2.097016 10.918152 5.982098 7 7 0 2.730043 12.575652 4.579138 8 7 0 -0.484681 7.382118 6.489045 9 7 0 3.758509 4.215864 11.982160 10 6 0 3.039207 11.773542 5.629294 11 6 0 1.511142 12.175292 4.271205 12 6 0 -0.112707 10.433344 5.106644 13 6 0 -0.057031 9.194293 4.172751 14 6 0 -1.349036 8.335051 4.371636 15 6 0 -1.352168 7.108863 3.451822 16 6 0 -1.469123 7.889807 5.802127 17 6 0 -2.181893 7.279903 8.045553 18 6 0 -0.861539 7.036547 7.767929 19 6 0 2.977799 4.698288 11.269392 20 6 0 0.125556 6.445498 8.681323 21 6 0 -0.111889 6.374205 10.061048 22 6 0 0.817392 5.800599 10.912232 23 6 0 2.015281 5.290112 10.393831 24 6 0 2.267849 5.364694 9.018325 25 6 0 1.329314 5.937618 8.175086 26 6 0 0.056488 9.651385 2.723855 27 6 0 1.173933 9.306750 1.963452 28 6 0 1.281483 9.742307 0.651787 29 6 0 0.308411 10.522357 0.047124 30 6 0 -0.810994 10.873873 0.793773 31 6 0 -0.916155 10.437338 2.103755 32 1 0 3.982962 11.823868 6.155267 33 1 0 0.886131 12.564631 3.479447 34 1 0 0.931541 8.013623 5.323168 35 1 0 -2.212457 8.963224 4.133943 36 1 0 -2.731944 7.071859 8.951962 37 1 0 -1.023998 6.787146 10.479761 38 1 0 0.627658 5.752050 11.979101 39 1 0 3.196180 4.971116 8.618305 40 1 0 1.519927 5.990304 7.109033 41 1 0 1.954616 8.701584 2.407151 42 1 0 0.428276 10.844598 -0.981047 43 1 0 -1.604696 11.481728 0.373492 44 1 0 -0.937383 11.088951 4.820665 45 1 0 -0.265812 10.108327 6.137469 46 1 0 -0.463403 6.500617 3.634179 47 1 0 -2.239513 6.496780 3.633173 48 1 0 -1.354673 7.415212 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898397 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430683 3.905884 5.599208 2.832128 0.000000 6 N 5.895802 5.203389 6.231906 3.088015 1.348193 7 N 7.617018 5.371824 5.632143 4.460026 2.190068 8 N 2.554162 5.259351 7.416520 2.774404 4.358383 9 N 9.345094 12.691298 13.177737 9.032532 10.149306 10 C 7.181370 5.875936 6.198247 4.045360 2.079053 11 C 6.595162 4.062773 5.212989 3.771588 1.346074 12 C 4.082152 3.014662 5.819409 2.420245 1.442685 13 C 4.030377 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714199 3.809622 5.599396 2.948154 5.045915 16 C 1.736539 4.218830 7.161216 2.936511 4.250641 17 C 1.714008 6.320665 9.527834 4.987852 5.903042 18 C 2.541483 6.340430 8.785209 4.086974 5.318441 19 C 8.186117 11.573869 12.274899 7.997624 9.148226 20 C 3.980876 7.626932 9.489136 4.766859 6.027178 21 C 4.697982 8.715904 10.844383 6.089910 7.023081 22 C 6.071661 9.943275 11.644659 6.977579 7.932989 23 C 6.761597 10.213892 11.231660 6.782811 7.978632 24 C 6.292320 9.306454 9.928612 5.624381 7.115365 25 C 4.977390 7.985397 8.986808 4.485548 6.090978 26 C 5.255756 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642538 3.658382 28 C 7.585746 4.077983 1.340607 4.027824 4.680054 29 C 7.827120 3.615584 2.348804 4.939849 5.159404 30 C 6.910541 2.342822 3.606040 4.791377 4.727196 31 C 5.590317 1.354131 4.064713 3.680789 3.696745 32 H 7.958651 6.951022 6.861231 4.774664 3.120918 33 H 6.794824 3.464467 4.972734 4.250361 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190021 35 H 2.837852 2.280413 6.220944 3.353738 4.118997 36 H 2.449671 7.229985 10.607334 6.051928 6.827094 37 H 4.422245 8.722941 11.369960 6.590858 7.274463 38 H 6.770293 10.805731 12.693006 7.999781 8.783454 39 H 7.118044 9.749406 9.771618 5.811545 7.442795 40 H 4.918923 7.365183 7.976932 3.632653 5.589744 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860998 4.504018 2.591438 5.983624 6.128562 43 H 7.348243 2.553650 4.506439 5.760762 5.460248 44 H 4.157616 2.309337 6.128252 3.357542 2.073989 45 H 3.482599 3.832949 6.766295 2.730796 2.038835 46 H 4.209663 4.649942 5.476900 2.607621 5.160696 47 H 3.466775 4.391340 6.574080 3.932588 5.952672 48 H 4.608276 3.474731 4.879400 3.345545 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407459 6.399609 0.000000 9 N 9.147785 11.213766 7.629164 0.000000 10 C 1.320563 1.357126 5.695750 9.899233 0.000000 11 C 2.202454 1.319406 5.645940 11.307608 2.083457 12 C 2.425765 3.598468 3.370367 10.045700 3.464659 13 C 3.299295 4.400741 2.971882 10.016486 4.284943 14 C 4.597965 5.887669 2.477622 10.048622 5.715034 15 C 5.727988 6.915278 3.170477 10.356406 6.766446 16 C 4.681946 6.409824 1.303353 8.889252 5.953009 17 C 5.983625 8.011748 2.305145 7.757164 7.300068 18 C 5.197028 7.331407 1.377311 6.860091 6.498362 19 C 8.210845 10.337976 6.484091 1.162016 9.048409 20 C 5.583646 7.822408 2.460839 5.391210 6.796492 21 C 6.493424 8.751335 3.730157 4.830020 7.663073 22 C 7.220319 9.469301 4.874544 3.508035 8.277799 23 C 7.151567 9.348831 5.086615 2.591457 8.110740 24 C 6.331568 8.480443 4.247785 3.510869 7.290669 25 C 5.495842 7.678305 2.867035 4.833140 6.592632 26 C 4.047790 4.375079 4.429344 11.356323 4.673515 27 C 4.426987 4.466432 5.190009 11.531334 4.796114 28 C 5.519051 5.054727 6.539374 12.847358 5.656067 29 C 6.211254 5.533487 7.210301 13.932700 6.339033 30 C 5.947874 5.455638 6.688419 13.798169 6.246256 31 C 4.934768 4.898436 5.362025 12.575457 5.464409 32 H 2.099310 2.149225 6.308755 9.585655 1.081598 33 H 3.231160 2.146963 6.147784 12.257594 3.143788 34 H 3.198251 4.959869 1.940039 8.170490 4.321223 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850761 8.902058 3.348495 7.711342 8.151819 37 H 6.858200 9.078379 4.070708 5.633922 8.056104 38 H 8.050570 10.283045 5.833964 3.487421 9.077113 39 H 6.597348 8.623290 4.888294 3.493156 7.431812 40 H 5.087898 7.157623 2.517932 5.648651 6.159845 41 H 4.208764 4.508572 4.934878 10.726440 4.582081 42 H 7.160691 6.261816 8.283993 14.935706 7.167741 43 H 6.743645 6.137922 7.447229 14.707750 7.019576 44 H 3.253564 3.964673 4.090115 10.980790 4.115315 45 H 2.502582 4.182252 2.757485 9.223703 3.735551 46 H 5.619883 6.927994 2.987935 9.629820 6.637206 47 H 6.623554 7.908478 3.466881 10.530168 7.726164 48 H 6.082400 6.931895 4.177890 11.320034 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914954 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520032 1.502987 2.479412 17 C 7.200628 4.781517 4.814408 3.912116 4.671194 18 C 6.653074 4.379659 4.269474 3.668592 4.344505 19 C 10.345593 8.967807 8.932333 8.917768 9.256019 20 C 7.362033 5.360785 5.283601 4.931353 5.474614 21 C 8.355185 6.404899 6.529009 6.143685 6.764605 22 C 9.231535 7.485470 7.596209 7.341407 7.878849 23 C 9.227481 7.676946 7.631444 7.540365 7.927108 24 C 8.336186 6.830776 6.599279 6.595195 6.865319 25 C 7.360837 5.630835 5.342899 5.233305 5.556202 26 C 3.298548 2.513518 1.523521 2.534445 2.996441 27 C 3.697021 3.578312 2.531584 3.620624 3.664306 28 C 4.367190 4.718798 3.806458 4.768362 4.659543 29 C 4.692719 5.077796 4.349494 5.121800 5.099160 30 C 4.379331 4.391187 3.847978 4.419978 4.640408 31 C 3.689186 3.108519 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212157 6.616902 7.616003 33 H 1.081251 2.861439 3.567829 4.866346 5.897131 34 H 4.331519 2.644312 1.922165 2.491940 3.088018 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121472 5.739900 5.873734 4.948483 5.670687 37 H 8.602628 6.557102 6.819660 6.309584 7.042948 38 H 10.072251 8.348252 8.559027 8.273617 8.858619 39 H 8.581188 7.288102 6.941294 7.071722 7.207634 40 H 6.804956 5.139616 4.623213 4.606748 4.782812 41 H 3.967116 3.815767 2.721549 3.861044 3.816139 42 H 5.525350 6.125503 5.433292 6.173158 6.064324 43 H 5.038019 5.072264 4.697019 5.094319 5.353674 44 H 2.734468 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170089 46 H 6.042066 4.213963 2.776885 2.166411 1.092301 47 H 6.835202 4.710727 3.511545 2.171984 1.093121 48 H 5.861903 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501813 3.716849 1.401822 22 C 5.975459 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761261 2.484605 3.718625 1.401161 26 C 3.860882 6.241373 5.755243 10.300166 6.765641 27 C 4.871232 7.236133 6.556593 10.540037 7.376696 28 C 6.125651 8.527965 7.909055 11.876580 8.756630 29 C 6.573432 8.982760 8.551636 12.922256 9.550058 30 C 5.866975 8.208794 7.960306 12.737009 9.094013 31 C 4.524782 6.846638 6.606907 11.493845 7.764300 32 H 6.732517 7.888361 6.999165 8.828280 7.084307 33 H 5.726784 7.628266 7.211459 11.266662 8.067328 34 H 2.451107 4.200381 3.185384 7.108882 3.792866 35 H 2.118398 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826412 2.740237 2.728118 4.582709 2.161614 38 H 6.864510 5.069587 4.647753 2.671565 3.407097 39 H 6.181801 5.880664 4.631872 2.674021 3.406832 40 H 3.774988 4.030336 2.683309 4.593831 2.150248 41 H 4.889462 7.136068 6.280208 9.778170 6.913799 42 H 7.638218 10.049853 9.628575 13.940963 10.620976 43 H 6.510788 8.766356 8.659654 13.628461 9.868000 44 H 3.388295 5.143691 5.011396 9.887128 6.131572 45 H 2.546025 3.913072 3.528331 8.131800 4.476682 46 H 2.764294 4.797991 4.187317 8.566606 5.081691 47 H 2.690425 4.481707 4.391624 9.421611 5.574944 48 H 3.434131 5.704596 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037578 9.080586 9.038036 7.930081 6.717743 27 C 8.707710 9.617738 9.376168 8.155225 7.068210 28 C 10.090580 11.001326 10.736290 9.493965 8.430776 29 C 10.847234 11.857682 11.719391 10.532015 9.387536 30 C 10.325606 11.435601 11.459813 10.366947 9.134074 31 C 8.970753 10.104148 10.188847 9.147726 7.883570 32 H 7.856320 8.302368 8.032880 7.270464 6.765312 33 H 9.090374 10.050032 10.099619 9.188439 8.134048 34 H 5.120932 6.012333 5.856929 4.738853 3.549853 35 H 6.800440 8.070154 8.399507 7.541867 6.166788 36 H 2.929417 4.249299 5.271599 5.283631 4.287640 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262523 9.057892 8.684980 7.412191 6.426475 42 H 11.924935 12.924528 12.757694 11.549927 10.427133 43 H 11.052782 12.215022 12.322642 11.275985 10.010516 44 H 7.097315 8.255488 8.567668 7.788516 6.551816 45 H 5.418656 6.521366 6.821671 6.100887 4.908271 46 H 6.437717 7.422973 7.300828 6.143215 4.914331 47 H 6.771956 7.925531 8.078725 7.113213 5.803289 48 H 7.827888 8.929390 8.929055 7.816104 6.534944 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649024 5.638957 6.474502 7.246079 7.254662 33 H 3.121896 3.604839 4.014658 4.035528 3.598853 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295110 8.312033 9.598531 10.022267 9.203337 37 H 8.338188 9.149143 10.518426 11.160959 10.514992 38 H 10.059355 10.641782 12.027372 12.854175 12.386054 39 H 8.155190 8.195992 9.481337 10.612287 10.588829 40 H 5.897029 6.131519 7.471975 8.478080 8.316547 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320589 3.653297 4.737915 5.443992 5.226288 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506810 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951922 4.910504 0.000000 35 H 2.824018 7.117040 4.795806 3.492954 0.000000 36 H 7.843563 8.688675 8.556252 5.241774 5.201964 37 H 9.137450 8.315014 9.275361 5.649675 6.813013 38 H 11.038919 9.057708 10.895971 7.036228 8.940044 39 H 9.446177 7.324329 9.455457 5.024278 8.080829 40 H 7.124845 6.403646 7.536403 2.762124 5.623176 41 H 3.368415 5.283107 4.149049 3.165932 4.518271 42 H 3.389596 8.032543 4.802516 6.928985 6.056086 43 H 2.135099 8.047851 4.125998 6.554353 4.566533 44 H 2.794039 5.150831 2.702166 3.633598 2.572181 45 H 4.099029 4.582083 3.798090 2.546473 3.019073 46 H 4.247935 7.379908 6.214294 2.662281 3.061599 47 H 4.429265 8.570765 6.827305 3.900318 2.516912 48 H 3.068389 7.874455 5.718105 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309180 0.000000 38 H 4.710880 2.459149 0.000000 39 H 6.298183 4.957104 4.301407 0.000000 40 H 4.758630 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815001 10.103603 7.350940 5.444969 42 H 11.085361 12.244269 13.926207 11.589075 9.497646 43 H 9.711219 11.158538 13.134031 11.550473 9.235070 44 H 6.035321 7.109036 9.065047 8.302790 6.105015 45 H 4.819058 5.519111 7.341669 6.673146 4.592485 46 H 5.809597 6.874472 8.449171 6.369729 4.033439 47 H 5.372404 6.959709 8.856060 7.531663 5.145047 48 H 6.701143 8.108015 9.919670 8.081797 5.695754 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492373 6.400435 6.061855 4.762900 4.395574 47 H 4.894385 6.878346 5.989842 4.918710 4.817703 48 H 3.550516 5.137171 4.551643 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211661653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 5.10D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1363 730. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000074 -0.000001127 -0.000000730 2 9 -0.000000123 -0.000000165 -0.000000166 3 9 0.000000875 0.000001404 0.000000614 4 8 0.000000240 0.000000481 0.000000011 5 7 -0.000000469 -0.000000051 0.000000542 6 7 -0.000000843 0.000000444 0.000000793 7 7 -0.000000578 0.000000392 0.000000762 8 7 0.000000059 -0.000000315 -0.000000555 9 7 -0.000000370 -0.000000055 -0.000000019 10 6 -0.000001136 0.000000896 0.000001227 11 6 -0.000000894 0.000000907 0.000001127 12 6 -0.000000295 -0.000000031 0.000000172 13 6 0.000000095 -0.000000009 0.000000063 14 6 0.000000287 -0.000000373 -0.000000388 15 6 0.000000756 -0.000000156 -0.000000575 16 6 0.000000147 -0.000000479 -0.000000368 17 6 -0.000000337 -0.000000985 -0.000000703 18 6 -0.000000153 -0.000000655 -0.000000557 19 6 -0.000000170 -0.000000177 0.000000003 20 6 -0.000000153 -0.000000548 -0.000000340 21 6 -0.000000360 -0.000000891 -0.000000236 22 6 -0.000000422 -0.000000725 -0.000000382 23 6 -0.000000225 -0.000000328 -0.000000076 24 6 0.000000122 -0.000000062 0.000000083 25 6 0.000000177 -0.000000138 -0.000000277 26 6 0.000000341 0.000000303 0.000000132 27 6 0.000000530 0.000000764 0.000000318 28 6 0.000000761 0.000000999 0.000000266 29 6 0.000000620 0.000000794 0.000000360 30 6 0.000000374 0.000000421 0.000000114 31 6 0.000000281 0.000000198 -0.000000098 32 1 -0.000001014 0.000000832 0.000001270 33 1 -0.000000681 0.000000480 0.000000710 34 1 0.000000089 0.000000150 0.000000130 35 1 0.000000194 -0.000000469 -0.000000448 36 1 -0.000000399 -0.000001330 -0.000000871 37 1 -0.000000626 -0.000001156 -0.000000561 38 1 -0.000000668 -0.000000935 -0.000000413 39 1 0.000000276 0.000000287 0.000000045 40 1 0.000000340 0.000000062 -0.000000156 41 1 0.000000600 0.000000885 0.000000403 42 1 0.000000764 0.000001010 0.000000383 43 1 0.000000310 0.000000269 0.000000030 44 1 -0.000000531 -0.000000248 0.000000179 45 1 -0.000000517 -0.000000248 0.000000078 46 1 0.000000925 0.000000081 -0.000000483 47 1 0.000000939 -0.000000409 -0.000000875 48 1 0.000000937 0.000000008 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001404 RMS 0.000000567 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 0.000000059 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= 1.32D-11 DEPred=-1.64D-11 R=-8.06D-01 Trust test=-8.06D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-6.99582316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 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0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 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 0.000026 0.000004 NO Predicted change in Energy=-1.860838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972967 6.685677 2 9 0 -2.018490 10.802730 2.800185 3 9 0 2.366575 9.395210 -0.054845 4 8 0 1.083373 8.432579 4.455567 5 7 0 1.115335 11.190448 5.099051 6 7 0 2.097016 10.918153 5.982103 7 7 0 2.730064 12.575629 4.579124 8 7 0 -0.484684 7.382126 6.489049 9 7 0 3.758516 4.215870 11.982157 10 6 0 3.039216 11.773531 5.629293 11 6 0 1.511158 12.175280 4.271195 12 6 0 -0.112704 10.433349 5.106643 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349042 8.335058 4.371641 15 6 0 -1.352181 7.108870 3.451828 16 6 0 -1.469127 7.889815 5.802133 17 6 0 -2.181896 7.279903 8.045556 18 6 0 -0.861542 7.036550 7.767932 19 6 0 2.977805 4.698294 11.269390 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111909 6.374161 10.061045 22 6 0 0.817373 5.800556 10.912227 23 6 0 2.015285 5.290116 10.393830 24 6 0 2.267873 5.364745 9.018331 25 6 0 1.329335 5.937667 8.175093 26 6 0 0.056485 9.651384 2.723854 27 6 0 1.173929 9.306744 1.963452 28 6 0 1.281480 9.742298 0.651786 29 6 0 0.308411 10.522349 0.047121 30 6 0 -0.810994 10.873870 0.793769 31 6 0 -0.916156 10.437338 2.103752 32 1 0 3.982970 11.823853 6.155268 33 1 0 0.886154 12.564616 3.479430 34 1 0 0.931534 8.013625 5.323170 35 1 0 -2.212461 8.963234 4.133951 36 1 0 -2.731949 7.071858 8.951965 37 1 0 -1.024037 6.787063 10.479756 38 1 0 0.627624 5.751970 11.979090 39 1 0 3.196220 4.971203 8.618314 40 1 0 1.519963 5.990386 7.109044 41 1 0 1.954610 8.701577 2.407153 42 1 0 0.428278 10.844588 -0.981051 43 1 0 -1.604693 11.481727 0.373487 44 1 0 -0.937378 11.088959 4.820664 45 1 0 -0.265810 10.108334 6.137468 46 1 0 -0.463415 6.500623 3.634179 47 1 0 -2.239525 6.496788 3.633184 48 1 0 -1.354692 7.415218 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641968 4.240219 4.787178 0.000000 5 N 5.430691 3.905889 5.599207 2.832126 0.000000 6 N 5.895805 5.203395 6.231915 3.088020 1.348193 7 N 7.617028 5.371831 5.632127 4.460013 2.190068 8 N 2.554162 5.259355 7.416518 2.774402 4.358380 9 N 9.345096 12.691302 13.177727 9.032529 10.149300 10 C 7.181375 5.875942 6.198248 4.045357 2.079052 11 C 6.595173 4.062780 5.212978 3.771578 1.346074 12 C 4.082161 3.014666 5.819408 2.420244 1.442685 13 C 4.030380 2.884148 4.877173 1.400259 2.493413 14 C 2.843727 3.001173 5.875670 2.435815 3.841293 15 C 3.714194 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218835 7.161216 2.936510 4.250641 17 C 1.714008 6.320675 9.527833 4.987852 5.903050 18 C 2.541483 6.340438 8.785207 4.086974 5.318444 19 C 8.186118 11.573873 12.274890 7.997621 9.148221 20 C 3.980877 7.626938 9.489132 4.766857 6.027179 21 C 4.697982 8.715925 10.844392 6.089924 7.023114 22 C 6.071661 9.943293 11.644665 6.977590 7.933015 23 C 6.761599 10.213897 11.231652 6.782809 7.978628 24 C 6.292323 9.306445 9.928591 5.624363 7.115330 25 C 4.977393 7.985387 8.986787 4.485528 6.090939 26 C 5.255761 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642536 3.658381 28 C 7.585750 4.077983 1.340607 4.027823 4.680054 29 C 7.827125 3.615584 2.348804 4.939848 5.159406 30 C 6.910548 2.342822 3.606040 4.791376 4.727199 31 C 5.590324 1.354131 4.064713 3.680789 3.696748 32 H 7.958653 6.951028 6.861235 4.774661 3.120917 33 H 6.794838 3.464473 4.972713 4.250349 2.136359 34 H 4.125038 4.779875 5.735082 0.975353 3.190019 35 H 2.837853 2.280417 6.220947 3.353738 4.118996 36 H 2.449669 7.229994 10.607334 6.051929 6.827102 37 H 4.422244 8.722977 11.369982 6.590884 7.274524 38 H 6.770292 10.805758 12.693020 7.999799 8.783499 39 H 7.118047 9.749386 9.771583 5.811515 7.442735 40 H 4.918928 7.365159 7.976897 3.632611 5.589673 41 H 6.558010 4.511634 2.590806 2.242189 3.761007 42 H 8.861003 4.504017 2.591437 5.983623 6.128564 43 H 7.348252 2.553650 4.506439 5.760762 5.460252 44 H 4.157628 2.309343 6.128253 3.357542 2.073989 45 H 3.482608 3.832953 6.766294 2.730795 2.038834 46 H 4.209660 4.649938 5.476895 2.607621 5.160694 47 H 3.466765 4.391342 6.574083 3.932589 5.952672 48 H 4.608270 3.474725 4.879407 3.345551 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407455 6.399601 0.000000 9 N 9.147777 11.213750 7.629165 0.000000 10 C 1.320563 1.357126 5.695743 9.899218 0.000000 11 C 2.202454 1.319406 5.645936 11.307598 2.083457 12 C 2.425764 3.598468 3.370367 10.045700 3.464658 13 C 3.299299 4.400735 2.971882 10.016485 4.284943 14 C 4.597966 5.887665 2.477623 10.048623 5.715032 15 C 5.727992 6.915271 3.170479 10.356409 6.766446 16 C 4.681944 6.409821 1.303353 8.889253 5.953006 17 C 5.983627 8.011755 2.305145 7.757166 7.300071 18 C 5.197027 7.331407 1.377311 6.860092 6.498360 19 C 8.210837 10.337961 6.484091 1.162016 9.048395 20 C 5.583644 7.822403 2.460840 5.391210 6.796486 21 C 6.493457 8.751370 3.730162 4.830019 7.663107 22 C 7.220347 9.469329 4.874548 3.508034 8.277826 23 C 7.151560 9.348818 5.086616 2.591456 8.110728 24 C 6.331526 8.480391 4.247783 3.510869 7.290617 25 C 5.495797 7.678253 2.867032 4.833140 6.592579 26 C 4.047797 4.375073 4.429344 11.356321 4.673518 27 C 4.426996 4.466420 5.190008 11.531328 4.796115 28 C 5.519060 5.054715 6.539372 12.847351 5.656069 29 C 6.211263 5.533481 7.210301 13.932695 6.339037 30 C 5.947881 5.455638 6.688421 13.798167 6.246262 31 C 4.934775 4.898436 5.362026 12.575457 5.464414 32 H 2.099309 2.149225 6.308746 9.585636 1.081598 33 H 3.231160 2.146963 6.147780 12.257585 3.143788 34 H 3.198254 4.959859 1.940036 8.170489 4.321219 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850764 8.902068 3.348495 7.711347 8.151823 37 H 6.858262 9.078448 4.070717 5.633920 8.056170 38 H 8.050616 10.283097 5.833969 3.487420 9.077164 39 H 6.597278 8.623204 4.888289 3.493157 7.431727 40 H 5.087816 7.157532 2.517925 5.648651 6.159753 41 H 4.208772 4.508555 4.934874 10.726432 4.582080 42 H 7.160699 6.261811 8.283993 14.935700 7.167746 43 H 6.743652 6.137926 7.447231 14.707750 7.019583 44 H 3.253562 3.964677 4.090117 10.980790 4.115315 45 H 2.502577 4.182253 2.757485 9.223704 3.735548 46 H 5.619887 6.927982 2.987940 9.629826 6.637203 47 H 6.623556 7.908472 3.466880 10.530168 7.726162 48 H 6.082408 6.931891 4.177893 11.320039 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200637 4.781526 4.814411 3.912116 4.671190 18 C 6.653076 4.379664 4.269476 3.668593 4.344504 19 C 10.345584 8.967806 8.932332 8.917769 9.256021 20 C 7.362032 5.360788 5.283602 4.931353 5.474615 21 C 8.355220 6.404928 6.529026 6.143691 6.764601 22 C 9.231563 7.485494 7.596222 7.341411 7.878845 23 C 9.227474 7.676947 7.631444 7.540366 7.927111 24 C 8.336145 6.830754 6.599265 6.595192 6.865327 25 C 7.360795 5.630810 5.342882 5.233301 5.556211 26 C 3.298544 2.513519 1.523522 2.534446 2.996441 27 C 3.697012 3.578311 2.531584 3.620625 3.664307 28 C 4.367182 4.718798 3.806458 4.768364 4.659544 29 C 4.692715 5.077796 4.349494 5.121802 5.099160 30 C 4.379331 4.391189 3.847979 4.419980 4.640408 31 C 3.689188 3.108521 2.562031 3.122546 3.617475 32 H 3.127792 4.450580 5.212157 6.616900 7.616003 33 H 1.081251 2.861440 3.567822 4.866343 5.897124 34 H 4.331511 2.644311 1.922164 2.491937 3.088018 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121483 5.739909 5.873737 4.948482 5.670682 37 H 8.602693 6.557154 6.819690 6.309595 7.042940 38 H 10.072299 8.348289 8.559048 8.273623 8.858613 39 H 8.581119 7.288062 6.941268 7.071716 7.207646 40 H 6.804879 5.139565 4.623178 4.606740 4.782829 41 H 3.967104 3.815766 2.721547 3.861044 3.816141 42 H 5.525347 6.125503 5.433292 6.173160 6.064324 43 H 5.038023 5.072267 4.697020 5.094322 5.353673 44 H 2.734473 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170090 46 H 6.042058 4.213962 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171985 1.093121 48 H 5.861901 4.238158 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125652 8.527966 7.909055 11.876574 8.756628 29 C 6.573434 8.982764 8.551637 12.922252 9.550058 30 C 5.866978 8.208799 7.960310 12.737008 9.094015 31 C 4.524785 6.846644 6.606912 11.493846 7.764303 32 H 6.732513 7.888362 6.999161 8.828262 7.084299 33 H 5.726785 7.628278 7.211463 11.266654 8.067328 34 H 2.451103 4.200379 3.185382 7.108880 3.792865 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740230 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181799 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280205 9.778162 6.913795 42 H 7.638220 10.049856 9.628577 13.940958 10.620975 43 H 6.510792 8.766364 8.659659 13.628461 9.868004 44 H 3.388298 5.143701 5.011403 9.887129 6.131577 45 H 2.546026 3.913082 3.528337 8.131801 4.476686 46 H 2.764296 4.797989 4.187319 8.566611 5.081693 47 H 2.690423 4.481698 4.391620 9.421611 5.574941 48 H 3.434131 5.704592 5.400960 10.235585 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080598 9.038035 7.930066 6.717726 27 C 8.707722 9.617747 9.376164 8.155206 7.068190 28 C 10.090591 11.001335 10.736285 9.493946 8.430757 29 C 10.847248 11.857693 11.719388 10.531997 9.387519 30 C 10.325623 11.435614 11.459813 10.366933 9.134060 31 C 8.970771 10.104163 10.188848 9.147713 7.883556 32 H 7.856353 8.302395 8.032865 7.270404 6.765254 33 H 9.090408 10.050060 10.099614 9.188401 8.134009 34 H 5.120945 6.012343 5.856928 4.738838 3.549833 35 H 6.800446 8.070158 8.399507 7.541862 6.166783 36 H 2.929411 4.249297 5.271604 5.283640 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262531 9.057898 8.684973 7.412169 6.426453 42 H 11.924948 12.924539 12.757690 11.549910 10.427116 43 H 11.052801 12.215038 12.322644 11.275973 10.010503 44 H 7.097345 8.255513 8.567670 7.788496 6.551793 45 H 5.418689 6.521392 6.821673 6.100865 4.908244 46 H 6.437713 7.422971 7.300833 6.143227 4.914344 47 H 6.771941 7.925518 8.078725 7.113224 5.803302 48 H 7.827886 8.929389 8.929058 7.816112 6.534952 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649027 5.638960 6.474506 7.246085 7.254669 33 H 3.121885 3.604821 4.014640 4.035516 3.598848 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994001 5.048545 4.095297 36 H 7.295113 8.312034 9.598533 10.022271 9.203343 37 H 8.338217 9.149168 10.518451 11.160987 10.515023 38 H 10.059375 10.641799 12.027389 12.854194 12.386077 39 H 8.155163 8.195960 9.481305 10.612257 10.588803 40 H 5.896996 6.131483 7.471941 8.478048 8.316518 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910843 4.965858 4.034615 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320584 3.653291 4.737909 5.443985 5.226283 47 H 4.006247 4.726048 5.640882 5.962966 5.409421 48 H 2.663622 3.188243 3.928236 4.239077 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506815 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951918 4.910494 0.000000 35 H 2.824021 7.117038 4.795807 3.492951 0.000000 36 H 7.843569 8.688677 8.556266 5.241773 5.201964 37 H 9.137483 8.315081 9.275425 5.649698 6.813025 38 H 11.038942 9.057761 10.896018 7.036244 8.940051 39 H 9.446152 7.324233 9.455393 5.024252 8.080821 40 H 7.124817 6.403548 7.536332 2.762081 5.623167 41 H 3.368415 5.283107 4.149030 3.165931 4.518272 42 H 3.389596 8.032549 4.802503 6.928984 6.056091 43 H 2.135099 8.047858 4.125997 6.554353 4.566539 44 H 2.794042 5.150831 2.702173 3.633597 2.572182 45 H 4.099032 4.582079 3.798092 2.546472 3.019070 46 H 4.247930 7.379906 6.214281 2.662282 3.061599 47 H 4.429267 8.570763 6.827302 3.900315 2.516915 48 H 3.068387 7.874460 5.718098 3.756729 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309160 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815022 10.103616 7.350905 5.444929 42 H 11.085365 12.244297 13.926225 11.589045 9.497615 43 H 9.711227 11.158571 13.134055 11.550449 9.235044 44 H 6.035332 7.109089 9.065084 8.302754 6.104970 45 H 4.819068 5.519168 7.341709 6.673107 4.592432 46 H 5.809595 6.874465 8.449165 6.369746 4.033463 47 H 5.372394 6.959685 8.856040 7.531683 5.145075 48 H 6.701137 8.108010 9.919666 8.081809 5.695768 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459622 5.965285 4.514085 0.000000 45 H 4.563384 7.190072 6.074726 1.773867 0.000000 46 H 3.492368 6.400429 6.061850 4.762900 4.395575 47 H 4.894386 6.878350 5.989846 4.918713 4.817702 48 H 3.550524 5.137173 4.551640 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212117628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2057. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3133 2917. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000093 -0.000000974 -0.000000897 2 9 0.000000121 -0.000000286 -0.000000174 3 9 0.000001064 0.000001343 0.000000483 4 8 0.000000224 0.000000222 0.000000330 5 7 -0.000000645 0.000000717 0.000000736 6 7 -0.000000774 0.000000356 0.000000436 7 7 -0.000001107 0.000001400 0.000001436 8 7 0.000000018 -0.000000369 -0.000000273 9 7 -0.000000157 -0.000000135 0.000000146 10 6 -0.000000631 0.000000274 0.000001138 11 6 -0.000000782 -0.000000268 0.000000447 12 6 -0.000000524 -0.000000003 0.000000254 13 6 0.000000069 0.000000241 -0.000000080 14 6 0.000000234 -0.000000177 -0.000000337 15 6 0.000000845 -0.000000124 -0.000000574 16 6 0.000000037 -0.000000592 -0.000000602 17 6 -0.000000162 -0.000001119 -0.000000758 18 6 0.000000035 -0.000000718 -0.000000346 19 6 -0.000000301 -0.000000193 -0.000000050 20 6 -0.000000089 -0.000000559 -0.000000414 21 6 -0.000000473 -0.000000756 -0.000000595 22 6 -0.000000415 -0.000000711 -0.000000247 23 6 -0.000000167 -0.000000303 -0.000000221 24 6 0.000000004 -0.000000011 -0.000000185 25 6 0.000000043 -0.000000174 -0.000000083 26 6 0.000000258 0.000000378 0.000000033 27 6 0.000000457 0.000000770 0.000000371 28 6 0.000000663 0.000000945 0.000000575 29 6 0.000000640 0.000000861 0.000000191 30 6 0.000000314 0.000000415 0.000000184 31 6 0.000000163 0.000000129 0.000000249 32 1 -0.000000952 0.000000910 0.000001311 33 1 -0.000000564 0.000000436 0.000000778 34 1 0.000000268 0.000000214 -0.000000071 35 1 0.000000171 -0.000000489 -0.000000498 36 1 -0.000000352 -0.000001363 -0.000000837 37 1 -0.000000613 -0.000001085 -0.000000543 38 1 -0.000000654 -0.000000896 -0.000000313 39 1 0.000000228 0.000000254 0.000000088 40 1 0.000000284 0.000000050 -0.000000107 41 1 0.000000597 0.000000917 0.000000321 42 1 0.000000765 0.000001021 0.000000336 43 1 0.000000297 0.000000273 0.000000034 44 1 -0.000000525 -0.000000259 0.000000091 45 1 -0.000000597 -0.000000266 0.000000080 46 1 0.000000901 0.000000062 -0.000000489 47 1 0.000000922 -0.000000387 -0.000000852 48 1 0.000000952 0.000000026 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001436 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000075 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 1.05D-11 DEPred=-1.86D-11 R=-5.62D-01 Trust test=-5.62D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.10477725D-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= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 -0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00001 0.00001 3.11787 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00001 0.00001 0.00364 D9 3.10720 0.00000 0.00000 0.00001 0.00001 3.10721 D10 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 -0.00518 D11 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10431 -0.00000 0.00000 -0.00001 -0.00001 -3.10433 D13 0.04525 0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58356 0.00000 0.00000 0.00001 0.00001 -1.58355 D15 2.55361 0.00000 0.00000 0.00001 0.00001 2.55362 D16 0.51160 0.00000 0.00000 0.00001 0.00001 0.51162 D17 1.51154 0.00000 0.00000 0.00001 0.00001 1.51155 D18 -0.63447 0.00000 0.00000 0.00001 0.00001 -0.63446 D19 -2.67648 -0.00000 0.00000 0.00001 0.00001 -2.67646 D20 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00001 -0.00001 -0.00190 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 0.00001 0.00001 0.00415 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00001 -0.00001 -3.12468 D28 0.01294 0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D30 0.90108 0.00000 0.00000 0.00000 0.00000 0.90108 D31 3.01984 0.00000 0.00000 0.00000 0.00000 3.01985 D32 -1.15020 -0.00000 0.00000 0.00000 0.00000 -1.15020 D33 3.03379 0.00000 0.00000 0.00000 0.00000 3.03379 D34 -1.13063 0.00000 0.00000 0.00000 0.00000 -1.13063 D35 0.98251 -0.00000 0.00000 -0.00000 -0.00000 0.98251 D36 -1.16052 -0.00000 0.00000 0.00000 0.00000 -1.16052 D37 0.95825 0.00000 0.00000 0.00000 0.00000 0.95825 D38 3.07139 -0.00000 0.00000 -0.00000 -0.00000 3.07139 D39 -1.04338 -0.00000 0.00000 0.00000 0.00000 -1.04338 D40 1.08499 0.00000 0.00000 0.00000 0.00000 1.08499 D41 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13419 D42 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D43 -1.02970 0.00000 0.00000 0.00000 0.00000 -1.02970 D44 1.03431 -0.00000 0.00000 0.00000 0.00000 1.03431 D45 1.01971 0.00000 0.00000 0.00000 0.00000 1.01971 D46 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13510 D47 -1.07110 0.00000 0.00000 0.00000 0.00000 -1.07110 D48 -0.01880 -0.00000 0.00000 0.00000 0.00000 -0.01880 D49 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D50 2.06341 0.00000 0.00000 0.00000 0.00000 2.06342 D51 -1.05967 0.00000 0.00000 0.00000 0.00000 -1.05967 D52 -2.11629 -0.00000 0.00000 0.00000 0.00000 -2.11628 D53 1.04382 -0.00000 0.00000 0.00000 0.00000 1.04382 D54 1.00294 0.00000 0.00000 0.00000 0.00000 1.00295 D55 3.09919 0.00000 0.00000 0.00000 0.00000 3.09920 D56 -1.09085 -0.00000 0.00000 0.00000 0.00000 -1.09085 D57 -1.13508 0.00000 0.00000 0.00001 0.00001 -1.13508 D58 0.96117 0.00000 0.00000 0.00001 0.00001 0.96117 D59 3.05431 0.00000 0.00000 0.00001 0.00001 3.05432 D60 3.08216 -0.00000 0.00000 0.00000 0.00000 3.08216 D61 -1.10478 -0.00000 0.00000 0.00000 0.00000 -1.10477 D62 0.98836 -0.00000 0.00000 0.00000 0.00000 0.98837 D63 2.35943 -0.00000 0.00000 -0.00001 -0.00001 2.35942 D64 -0.80838 -0.00000 0.00000 -0.00001 -0.00001 -0.80839 D65 -1.77615 -0.00000 0.00000 -0.00001 -0.00001 -1.77616 D66 1.33923 -0.00000 0.00000 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0.00000 0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D87 -3.11563 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.851618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972967 6.685671 2 9 0 -2.018491 10.802722 2.800190 3 9 0 2.366580 9.395227 -0.054844 4 8 0 1.083380 8.432579 4.455566 5 7 0 1.115327 11.190451 5.099054 6 7 0 2.097015 10.918152 5.982097 7 7 0 2.730038 12.575658 4.579143 8 7 0 -0.484681 7.382116 6.489043 9 7 0 3.758508 4.215861 11.982160 10 6 0 3.039204 11.773545 5.629296 11 6 0 1.511138 12.175295 4.271208 12 6 0 -0.112708 10.433343 5.106644 13 6 0 -0.057030 9.194293 4.172750 14 6 0 -1.349035 8.335049 4.371635 15 6 0 -1.352165 7.108862 3.451821 16 6 0 -1.469123 7.889805 5.802126 17 6 0 -2.181892 7.279905 8.045553 18 6 0 -0.861539 7.036547 7.767928 19 6 0 2.977798 4.698285 11.269392 20 6 0 0.125557 6.445498 8.681323 21 6 0 -0.111884 6.374216 10.061049 22 6 0 0.817396 5.800609 10.912233 23 6 0 2.015280 5.290110 10.393830 24 6 0 2.267844 5.364682 9.018323 25 6 0 1.329310 5.937607 8.175084 26 6 0 0.056488 9.651385 2.723855 27 6 0 1.173934 9.306751 1.963452 28 6 0 1.281484 9.742309 0.651787 29 6 0 0.308411 10.522358 0.047124 30 6 0 -0.810995 10.873872 0.793773 31 6 0 -0.916155 10.437337 2.103755 32 1 0 3.982959 11.823871 6.155269 33 1 0 0.886127 12.564635 3.479451 34 1 0 0.931543 8.013623 5.323168 35 1 0 -2.212457 8.963221 4.133941 36 1 0 -2.731943 7.071861 8.951963 37 1 0 -1.023988 6.787166 10.479762 38 1 0 0.627667 5.752068 11.979103 39 1 0 3.196170 4.971095 8.618303 40 1 0 1.519918 5.990285 7.109030 41 1 0 1.954618 8.701586 2.407151 42 1 0 0.428277 10.844599 -0.981047 43 1 0 -1.604697 11.481726 0.373493 44 1 0 -0.937385 11.088950 4.820664 45 1 0 -0.265814 10.108326 6.137468 46 1 0 -0.463400 6.500616 3.634179 47 1 0 -2.239509 6.496778 3.633171 48 1 0 -1.354669 7.415210 2.402874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898394 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430680 3.905883 5.599208 2.832128 0.000000 6 N 5.895799 5.203388 6.231904 3.088013 1.348193 7 N 7.617014 5.371824 5.632147 4.460028 2.190068 8 N 2.554162 5.259350 7.416520 2.774404 4.358384 9 N 9.345094 12.691297 13.177738 9.032533 10.149308 10 C 7.181367 5.875935 6.198247 4.045361 2.079053 11 C 6.595158 4.062773 5.212992 3.771589 1.346074 12 C 4.082148 3.014661 5.819409 2.420245 1.442685 13 C 4.030375 2.884145 4.877173 1.400260 2.493413 14 C 2.843727 3.001170 5.875669 2.435816 3.841294 15 C 3.714201 3.809622 5.599396 2.948154 5.045915 16 C 1.736538 4.218828 7.161216 2.936511 4.250641 17 C 1.714008 6.320663 9.527834 4.987852 5.903039 18 C 2.541483 6.340429 8.785208 4.086974 5.318439 19 C 8.186116 11.573868 12.274900 7.997625 9.148228 20 C 3.980876 7.626930 9.489136 4.766858 6.027177 21 C 4.697982 8.715899 10.844381 6.089906 7.023073 22 C 6.071661 9.943271 11.644657 6.977576 7.932982 23 C 6.761597 10.213891 11.231660 6.782812 7.978633 24 C 6.292319 9.306456 9.928616 5.624385 7.115374 25 C 4.977390 7.985399 8.986812 4.485553 6.090986 26 C 5.255755 2.374225 3.622611 2.353468 3.021826 27 C 6.417350 3.623484 2.346008 2.642538 3.658382 28 C 7.585746 4.077983 1.340607 4.027824 4.680054 29 C 7.827119 3.615584 2.348804 4.939849 5.159405 30 C 6.910539 2.342822 3.606040 4.791376 4.727196 31 C 5.590315 1.354131 4.064713 3.680789 3.696744 32 H 7.958647 6.951022 6.861232 4.774664 3.120918 33 H 6.794820 3.464467 4.972739 4.250364 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190022 35 H 2.837851 2.280413 6.220943 3.353738 4.118997 36 H 2.449671 7.229982 10.607334 6.051927 6.827090 37 H 4.422245 8.722933 11.369955 6.590852 7.274449 38 H 6.770293 10.805725 12.693002 7.999777 8.783444 39 H 7.118043 9.749411 9.771624 5.811552 7.442809 40 H 4.918922 7.365188 7.976939 3.632663 5.589761 41 H 6.558010 4.511634 2.590805 2.242191 3.761010 42 H 8.860997 4.504018 2.591438 5.983624 6.128563 43 H 7.348241 2.553650 4.506439 5.760762 5.460248 44 H 4.157612 2.309336 6.128251 3.357542 2.073988 45 H 3.482595 3.832948 6.766295 2.730796 2.038835 46 H 4.209665 4.649943 5.476902 2.607621 5.160696 47 H 3.466778 4.391340 6.574080 3.932588 5.952672 48 H 4.608277 3.474731 4.879399 3.345544 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407459 6.399610 0.000000 9 N 9.147787 11.213769 7.629164 0.000000 10 C 1.320563 1.357126 5.695751 9.899235 0.000000 11 C 2.202454 1.319406 5.645941 11.307610 2.083457 12 C 2.425765 3.598468 3.370368 10.045701 3.464659 13 C 3.299294 4.400742 2.971882 10.016486 4.284943 14 C 4.597964 5.887670 2.477622 10.048622 5.715034 15 C 5.727987 6.915280 3.170475 10.356404 6.766446 16 C 4.681945 6.409824 1.303353 8.889252 5.953009 17 C 5.983622 8.011744 2.305145 7.757164 7.300064 18 C 5.197026 7.331406 1.377311 6.860091 6.498360 19 C 8.210846 10.337979 6.484091 1.162016 9.048411 20 C 5.583646 7.822407 2.460839 5.391210 6.796491 21 C 6.493415 8.751325 3.730156 4.830020 7.663064 22 C 7.220312 9.469293 4.874544 3.508035 8.277791 23 C 7.151568 9.348833 5.086615 2.591457 8.110742 24 C 6.331578 8.480455 4.247786 3.510868 7.290681 25 C 5.495852 7.678317 2.867037 4.833140 6.592643 26 C 4.047788 4.375081 4.429344 11.356323 4.673515 27 C 4.426985 4.466435 5.190009 11.531335 4.796114 28 C 5.519049 5.054730 6.539374 12.847358 5.656067 29 C 6.211253 5.533490 7.210301 13.932700 6.339033 30 C 5.947872 5.455640 6.688419 13.798169 6.246257 31 C 4.934766 4.898437 5.362024 12.575457 5.464409 32 H 2.099310 2.149225 6.308756 9.585659 1.081598 33 H 3.231160 2.146963 6.147785 12.257596 3.143788 34 H 3.198250 4.959871 1.940040 8.170490 4.321223 35 H 5.080254 6.138090 3.321387 10.944605 6.141169 36 H 6.850758 8.902053 3.348495 7.711341 8.151814 37 H 6.858184 9.078362 4.070707 5.633922 8.056086 38 H 8.050558 10.283032 5.833963 3.487421 9.077100 39 H 6.597364 8.623310 4.888295 3.493156 7.431832 40 H 5.087916 7.157643 2.517934 5.648651 6.159865 41 H 4.208762 4.508576 4.934878 10.726441 4.582082 42 H 7.160690 6.261819 8.283992 14.935707 7.167742 43 H 6.743644 6.137924 7.447228 14.707751 7.019576 44 H 3.253564 3.964671 4.090116 10.980791 4.115315 45 H 2.502583 4.182252 2.757486 9.223705 3.735551 46 H 5.619882 6.927996 2.987933 9.629818 6.637206 47 H 6.623552 7.908479 3.466880 10.530167 7.726164 48 H 6.082398 6.931897 4.177889 11.320032 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523732 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876959 3.914954 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200624 4.781514 4.814407 3.912116 4.671196 18 C 6.653072 4.379658 4.269473 3.668592 4.344504 19 C 10.345595 8.967808 8.932334 8.917768 9.256018 20 C 7.362032 5.360784 5.283601 4.931352 5.474614 21 C 8.355177 6.404892 6.529005 6.143684 6.764606 22 C 9.231528 7.485465 7.596206 7.341406 7.878849 23 C 9.227482 7.676947 7.631445 7.540365 7.927107 24 C 8.336196 6.830782 6.599283 6.595196 6.865317 25 C 7.360846 5.630842 5.342903 5.233306 5.556200 26 C 3.298549 2.513518 1.523521 2.534445 2.996442 27 C 3.697024 3.578311 2.531584 3.620624 3.664306 28 C 4.367192 4.718797 3.806458 4.768362 4.659543 29 C 4.692721 5.077795 4.349493 5.121800 5.099160 30 C 4.379332 4.391187 3.847978 4.419978 4.640409 31 C 3.689187 3.108518 2.562030 3.122543 3.617476 32 H 3.127793 4.450581 5.212157 6.616902 7.616003 33 H 1.081251 2.861439 3.567831 4.866347 5.897133 34 H 4.331520 2.644313 1.922165 2.491940 3.088017 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121467 5.739897 5.873733 4.948483 5.670688 37 H 8.602612 6.557090 6.819653 6.309581 7.042949 38 H 10.072240 8.348244 8.559022 8.273615 8.858620 39 H 8.581204 7.288112 6.941301 7.071723 7.207630 40 H 6.804973 5.139629 4.623221 4.606750 4.782808 41 H 3.967119 3.815767 2.721549 3.861045 3.816140 42 H 5.525352 6.125502 5.433292 6.173158 6.064324 43 H 5.038020 5.072264 4.697019 5.094318 5.353674 44 H 2.734467 1.091648 2.187359 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170089 46 H 6.042068 4.213963 2.776885 2.166411 1.092301 47 H 6.835203 4.710727 3.511545 2.171984 1.093121 48 H 5.861904 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719908 3.027777 2.501813 3.716849 1.401822 22 C 5.975458 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941104 3.761869 2.452637 2.423041 25 C 4.156108 3.761260 2.484605 3.718625 1.401161 26 C 3.860881 6.241372 5.755243 10.300167 6.765641 27 C 4.871232 7.236133 6.556593 10.540037 7.376696 28 C 6.125651 8.527964 7.909055 11.876581 8.756630 29 C 6.573432 8.982759 8.551635 12.922257 9.550058 30 C 5.866974 8.208792 7.960305 12.737009 9.094012 31 C 4.524781 6.846636 6.606906 11.493845 7.764299 32 H 6.732517 7.888358 6.999164 8.828283 7.084306 33 H 5.726784 7.628263 7.211458 11.266664 8.067327 34 H 2.451107 4.200381 3.185384 7.108882 3.792866 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603444 2.937836 37 H 4.826410 2.740238 2.728117 4.582710 2.161614 38 H 6.864509 5.069588 4.647753 2.671565 3.407097 39 H 6.181802 5.880663 4.631872 2.674020 3.406832 40 H 3.774989 4.030334 2.683309 4.593831 2.150248 41 H 4.889462 7.136068 6.280208 9.778171 6.913800 42 H 7.638218 10.049852 9.628574 13.940964 10.620975 43 H 6.510786 8.766354 8.659652 13.628461 9.868000 44 H 3.388294 5.143688 5.011395 9.887129 6.131572 45 H 2.546024 3.913069 3.528330 8.131801 4.476681 46 H 2.764294 4.797992 4.187316 8.566604 5.081689 47 H 2.690425 4.481709 4.391625 9.421610 5.574944 48 H 3.434131 5.704597 5.400960 10.235579 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037574 9.080583 9.038036 7.930085 6.717746 27 C 8.707707 9.617735 9.376168 8.155228 7.068213 28 C 10.090576 11.001324 10.736290 9.493969 8.430779 29 C 10.847231 11.857680 11.719391 10.532018 9.387540 30 C 10.325602 11.435597 11.459813 10.366950 9.134077 31 C 8.970749 10.104144 10.188847 9.147728 7.883573 32 H 7.856310 8.302360 8.032882 7.270476 6.765324 33 H 9.090366 10.050026 10.099621 9.188448 8.134057 34 H 5.120929 6.012330 5.856930 4.738857 3.549857 35 H 6.800438 8.070153 8.399506 7.541868 6.166789 36 H 2.929418 4.249300 5.271598 5.283629 4.287639 37 H 1.085257 2.133313 3.389058 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262520 9.057889 8.684981 7.412195 6.426480 42 H 11.924931 12.924526 12.757694 11.549931 10.427136 43 H 11.052778 12.215019 12.322642 11.275988 10.010519 44 H 7.097309 8.255484 8.567669 7.788522 6.551822 45 H 5.418649 6.521361 6.821672 6.100894 4.908278 46 H 6.437717 7.422973 7.300826 6.143212 4.914327 47 H 6.771959 7.925533 8.078724 7.113209 5.803285 48 H 7.827888 8.929390 8.929053 7.816101 6.534942 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395808 2.380416 2.724131 2.395104 1.384801 32 H 5.649024 5.638958 6.474502 7.246080 7.254663 33 H 3.121899 3.604843 4.014662 4.035532 3.598856 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758627 4.036915 4.993996 5.048540 4.095291 36 H 7.295109 8.312032 9.598531 10.022266 9.203335 37 H 8.338181 9.149137 10.518420 11.160953 10.514985 38 H 10.059350 10.641778 12.027368 12.854170 12.386049 39 H 8.155196 8.195998 9.481343 10.612293 10.588834 40 H 5.897036 6.131527 7.471982 8.478086 8.316553 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965855 4.034611 45 H 3.459108 4.487517 5.711462 6.131349 5.425713 46 H 3.320590 3.653298 4.737916 5.443993 5.226289 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188236 3.928230 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506810 0.000000 33 H 3.109045 4.159219 0.000000 34 H 4.433170 4.951922 4.910506 0.000000 35 H 2.824017 7.117041 4.795806 3.492954 0.000000 36 H 7.843561 8.688671 8.556247 5.241774 5.201965 37 H 9.137443 8.314996 9.275346 5.649669 6.813011 38 H 11.038914 9.057694 10.895960 7.036224 8.940043 39 H 9.446182 7.324351 9.455472 5.024284 8.080830 40 H 7.124851 6.403668 7.536419 2.762134 5.623178 41 H 3.368415 5.283107 4.149054 3.165932 4.518270 42 H 3.389596 8.032543 4.802520 6.928985 6.056085 43 H 2.135099 8.047851 4.125999 6.554353 4.566532 44 H 2.794038 5.150831 2.702165 3.633598 2.572182 45 H 4.099029 4.582083 3.798089 2.546474 3.019073 46 H 4.247936 7.379909 6.214297 2.662281 3.061599 47 H 4.429265 8.570765 6.827307 3.900318 2.516912 48 H 3.068390 7.874455 5.718108 3.756724 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309184 0.000000 38 H 4.710882 2.459149 0.000000 39 H 6.298180 4.957105 4.301407 0.000000 40 H 4.758627 4.297478 4.956861 2.475172 0.000000 41 H 8.213063 8.814995 10.103599 7.350947 5.444978 42 H 11.085360 12.244263 13.926202 11.589081 9.497652 43 H 9.711217 11.158530 13.134025 11.550478 9.235075 44 H 6.035318 7.109024 9.065039 8.302800 6.105026 45 H 4.819054 5.519098 7.341661 6.673157 4.592498 46 H 5.809598 6.874473 8.449172 6.369723 4.033432 47 H 5.372407 6.959714 8.856064 7.531657 5.145039 48 H 6.701144 8.108015 9.919670 8.081794 5.695750 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965282 4.514080 0.000000 45 H 4.563387 7.190071 6.074722 1.773867 0.000000 46 H 3.492374 6.400436 6.061856 4.762900 4.395574 47 H 4.894385 6.878346 5.989842 4.918710 4.817703 48 H 3.550515 5.137171 4.551643 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212142057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000030 0.000008 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2217 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000096 -0.000001148 -0.000000706 2 9 -0.000000163 -0.000000141 -0.000000175 3 9 0.000000842 0.000001415 0.000000635 4 8 0.000000223 0.000000510 -0.000000034 5 7 -0.000000342 -0.000000273 0.000000473 6 7 -0.000000932 0.000000520 0.000000882 7 7 -0.000000441 0.000000203 0.000000575 8 7 0.000000105 -0.000000348 -0.000000496 9 7 -0.000000347 -0.000000068 0.000000003 10 6 -0.000001232 0.000000984 0.000001238 11 6 -0.000000952 0.000001178 0.000001355 12 6 -0.000000251 -0.000000036 0.000000157 13 6 0.000000130 -0.000000068 0.000000072 14 6 0.000000294 -0.000000403 -0.000000402 15 6 0.000000747 -0.000000152 -0.000000584 16 6 0.000000131 -0.000000451 -0.000000334 17 6 -0.000000299 -0.000000980 -0.000000693 18 6 -0.000000199 -0.000000649 -0.000000569 19 6 -0.000000238 -0.000000138 -0.000000062 20 6 -0.000000170 -0.000000542 -0.000000359 21 6 -0.000000355 -0.000000897 -0.000000212 22 6 -0.000000442 -0.000000717 -0.000000388 23 6 -0.000000183 -0.000000351 -0.000000052 24 6 0.000000128 -0.000000062 0.000000097 25 6 0.000000182 -0.000000134 -0.000000278 26 6 0.000000369 0.000000298 0.000000145 27 6 0.000000541 0.000000762 0.000000304 28 6 0.000000779 0.000000999 0.000000220 29 6 0.000000607 0.000000795 0.000000385 30 6 0.000000377 0.000000425 0.000000105 31 6 0.000000285 0.000000215 -0.000000160 32 1 -0.000001049 0.000000822 0.000001236 33 1 -0.000000686 0.000000493 0.000000696 34 1 0.000000052 0.000000151 0.000000154 35 1 0.000000191 -0.000000468 -0.000000444 36 1 -0.000000389 -0.000001320 -0.000000904 37 1 -0.000000617 -0.000001170 -0.000000566 38 1 -0.000000672 -0.000000940 -0.000000424 39 1 0.000000279 0.000000294 0.000000042 40 1 0.000000347 0.000000063 -0.000000155 41 1 0.000000608 0.000000875 0.000000411 42 1 0.000000764 0.000001007 0.000000394 43 1 0.000000317 0.000000267 0.000000027 44 1 -0.000000530 -0.000000246 0.000000190 45 1 -0.000000518 -0.000000254 0.000000101 46 1 0.000000936 0.000000084 -0.000000475 47 1 0.000000935 -0.000000412 -0.000000875 48 1 0.000000933 0.000000008 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001415 RMS 0.000000576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000081 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -1.68D-11 DEPred=-2.85D-11 R= 5.90D-01 Trust test= 5.90D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.45260548D-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= 2.41177674D-03 Quartic linear search produced a step of -0.31335. Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 -0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 -0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 -0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 -0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 -0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 -0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 -0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 -0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 -0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 -0.00000 0.00000 -0.00000 1.92850 A13 2.14578 0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 -0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 -0.00000 0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 -0.00000 0.00000 0.00000 1.88479 A30 1.91133 -0.00000 -0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 0.00000 1.90432 A32 1.89005 -0.00000 -0.00000 0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 -0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 -0.00000 0.00000 -0.00000 1.98202 A40 2.13974 0.00000 -0.00000 0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 0.00000 1.92763 A43 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A44 2.24718 0.00000 0.00000 -0.00000 0.00000 2.24718 A45 1.98997 0.00000 -0.00000 0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 -0.00000 0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 -0.00000 0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 0.00000 2.09757 A53 2.07662 -0.00000 -0.00000 0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 0.00000 2.09111 A55 2.10110 -0.00000 -0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 -0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 0.00000 2.09695 A59 2.09212 0.00000 -0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 -0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 -0.00000 0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 -0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 -0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 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0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.531599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972960 6.685670 2 9 0 -2.018491 10.802726 2.800188 3 9 0 2.366579 9.395225 -0.054844 4 8 0 1.083378 8.432580 4.455566 5 7 0 1.115329 11.190450 5.099054 6 7 0 2.097015 10.918152 5.982100 7 7 0 2.730045 12.575649 4.579137 8 7 0 -0.484681 7.382119 6.489045 9 7 0 3.758510 4.215866 11.982161 10 6 0 3.039208 11.773540 5.629294 11 6 0 1.511141 12.175293 4.271207 12 6 0 -0.112708 10.433344 5.106645 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349037 8.335051 4.371636 15 6 0 -1.352168 7.108864 3.451822 16 6 0 -1.469124 7.889807 5.802127 17 6 0 -2.181894 7.279898 8.045551 18 6 0 -0.861540 7.036546 7.767928 19 6 0 2.977799 4.698289 11.269392 20 6 0 0.125557 6.445498 8.681323 21 6 0 -0.111887 6.374209 10.061049 22 6 0 0.817394 5.800603 10.912232 23 6 0 2.015281 5.290113 10.393831 24 6 0 2.267849 5.364692 9.018325 25 6 0 1.329314 5.937615 8.175085 26 6 0 0.056487 9.651385 2.723855 27 6 0 1.173933 9.306751 1.963453 28 6 0 1.281483 9.742308 0.651787 29 6 0 0.308412 10.522357 0.047124 30 6 0 -0.810994 10.873874 0.793773 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982963 11.823863 6.155266 33 1 0 0.886131 12.564633 3.479449 34 1 0 0.931540 8.013624 5.323168 35 1 0 -2.212459 8.963224 4.133943 36 1 0 -2.731946 7.071851 8.951960 37 1 0 -1.023995 6.787153 10.479761 38 1 0 0.627661 5.752056 11.979101 39 1 0 3.196178 4.971111 8.618305 40 1 0 1.519925 5.990298 7.109032 41 1 0 1.954615 8.701585 2.407152 42 1 0 0.428278 10.844598 -0.981047 43 1 0 -1.604695 11.481728 0.373491 44 1 0 -0.937384 11.088952 4.820666 45 1 0 -0.265812 10.108327 6.137469 46 1 0 -0.463404 6.500617 3.634180 47 1 0 -2.239513 6.496781 3.633171 48 1 0 -1.354671 7.415212 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430686 3.905885 5.599208 2.832128 0.000000 6 N 5.895804 5.203390 6.231906 3.088015 1.348193 7 N 7.617022 5.371825 5.632138 4.460023 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358381 9 N 9.345094 12.691299 13.177735 9.032532 10.149305 10 C 7.181373 5.875937 6.198244 4.045358 2.079052 11 C 6.595165 4.062775 5.212990 3.771588 1.346074 12 C 4.082155 3.014663 5.819409 2.420244 1.442685 13 C 4.030378 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875669 2.435815 3.841294 15 C 3.714198 3.809623 5.599396 2.948154 5.045915 16 C 1.736538 4.218831 7.161216 2.936511 4.250641 17 C 1.714008 6.320668 9.527834 4.987852 5.903045 18 C 2.541483 6.340432 8.785208 4.086974 5.318441 19 C 8.186116 11.573870 12.274898 7.997624 9.148225 20 C 3.980876 7.626934 9.489135 4.766858 6.027177 21 C 4.697982 8.715904 10.844381 6.089908 7.023078 22 C 6.071661 9.943276 11.644657 6.977578 7.932985 23 C 6.761597 10.213894 11.231658 6.782811 7.978631 24 C 6.292320 9.306457 9.928612 5.624383 7.115367 25 C 4.977390 7.985400 8.986808 4.485550 6.090980 26 C 5.255758 2.374225 3.622611 2.353468 3.021826 27 C 6.417352 3.623484 2.346008 2.642537 3.658381 28 C 7.585747 4.077983 1.340607 4.027824 4.680054 29 C 7.827122 3.615583 2.348804 4.939848 5.159405 30 C 6.910544 2.342822 3.606040 4.791377 4.727197 31 C 5.590319 1.354131 4.064713 3.680789 3.696745 32 H 7.958653 6.951023 6.861227 4.774660 3.120917 33 H 6.794828 3.464468 4.972736 4.250362 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190020 35 H 2.837852 2.280415 6.220944 3.353738 4.118998 36 H 2.449671 7.229989 10.607334 6.051928 6.827098 37 H 4.422245 8.722940 11.369957 6.590855 7.274458 38 H 6.770293 10.805731 12.693004 7.999779 8.783450 39 H 7.118044 9.749409 9.771618 5.811548 7.442798 40 H 4.918923 7.365187 7.976933 3.632657 5.589749 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861000 4.504017 2.591438 5.983624 6.128563 43 H 7.348246 2.553650 4.506439 5.760762 5.460249 44 H 4.157620 2.309340 6.128253 3.357542 2.073989 45 H 3.482603 3.832951 6.766294 2.730795 2.038834 46 H 4.209660 4.649944 5.476902 2.607621 5.160696 47 H 3.466773 4.391341 6.574080 3.932589 5.952672 48 H 4.608275 3.474732 4.879399 3.345543 5.255730 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407457 6.399606 0.000000 9 N 9.147783 11.213763 7.629165 0.000000 10 C 1.320563 1.357126 5.695747 9.899229 0.000000 11 C 2.202454 1.319406 5.645939 11.307606 2.083457 12 C 2.425764 3.598468 3.370366 10.045700 3.464658 13 C 3.299295 4.400739 2.971881 10.016486 4.284942 14 C 4.597964 5.887668 2.477622 10.048622 5.715033 15 C 5.727988 6.915276 3.170477 10.356406 6.766444 16 C 4.681945 6.409824 1.303353 8.889253 5.953008 17 C 5.983627 8.011751 2.305145 7.757164 7.300070 18 C 5.197027 7.331407 1.377311 6.860091 6.498361 19 C 8.210843 10.337973 6.484091 1.162016 9.048406 20 C 5.583645 7.822406 2.460840 5.391210 6.796489 21 C 6.493419 8.751331 3.730157 4.830020 7.663068 22 C 7.220315 9.469297 4.874544 3.508034 8.277794 23 C 7.151565 9.348828 5.086615 2.591456 8.110737 24 C 6.331570 8.480443 4.247787 3.510868 7.290669 25 C 5.495844 7.678306 2.867037 4.833140 6.592633 26 C 4.047790 4.375076 4.429344 11.356323 4.673514 27 C 4.426987 4.466428 5.190009 11.531334 4.796112 28 C 5.519051 5.054723 6.539373 12.847357 5.656065 29 C 6.211255 5.533484 7.210301 13.932700 6.339032 30 C 5.947875 5.455637 6.688419 13.798169 6.246256 31 C 4.934769 4.898435 5.362025 12.575458 5.464409 32 H 2.099310 2.149225 6.308751 9.585651 1.081598 33 H 3.231160 2.146963 6.147783 12.257593 3.143788 34 H 3.198251 4.959866 1.940038 8.170490 4.321220 35 H 5.080255 6.138090 3.321387 10.944605 6.141168 36 H 6.850764 8.902063 3.348495 7.711342 8.151822 37 H 6.858193 9.078374 4.070707 5.633921 8.056097 38 H 8.050564 10.283040 5.833963 3.487421 9.077107 39 H 6.597351 8.623291 4.888296 3.493156 7.431814 40 H 5.087903 7.157626 2.517935 5.648651 6.159848 41 H 4.208764 4.508567 4.934876 10.726440 4.582079 42 H 7.160692 6.261814 8.283993 14.935706 7.167740 43 H 6.743646 6.137922 7.447229 14.707751 7.019576 44 H 3.253563 3.964673 4.090114 10.980789 4.115315 45 H 2.502580 4.182252 2.757484 9.223703 3.735550 46 H 5.619883 6.927992 2.987934 9.629820 6.637204 47 H 6.623554 7.908476 3.466883 10.530170 7.726162 48 H 6.082399 6.931892 4.177890 11.320034 6.979325 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789380 2.543931 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200630 4.781520 4.814409 3.912116 4.671193 18 C 6.653074 4.379659 4.269474 3.668592 4.344504 19 C 10.345592 8.967806 8.932333 8.917768 9.256019 20 C 7.362032 5.360785 5.283601 4.931353 5.474614 21 C 8.355182 6.404896 6.529008 6.143684 6.764605 22 C 9.231532 7.485468 7.596208 7.341407 7.878849 23 C 9.227480 7.676946 7.631445 7.540366 7.927109 24 C 8.336188 6.830778 6.599281 6.595196 6.865319 25 C 7.360839 5.630838 5.342901 5.233306 5.556202 26 C 3.298549 2.513518 1.523521 2.534446 2.996442 27 C 3.697022 3.578312 2.531584 3.620624 3.664306 28 C 4.367191 4.718798 3.806458 4.768362 4.659543 29 C 4.692721 5.077796 4.349494 5.121801 5.099160 30 C 4.379332 4.391189 3.847979 4.419979 4.640409 31 C 3.689188 3.108520 2.562030 3.122545 3.617477 32 H 3.127792 4.450581 5.212155 6.616900 7.616000 33 H 1.081251 2.861439 3.567830 4.866347 5.897132 34 H 4.331518 2.644311 1.922165 2.491939 3.088017 35 H 4.919494 2.741598 2.168124 1.093890 2.155003 36 H 8.121475 5.739904 5.873736 4.948483 5.670685 37 H 8.602623 6.557098 6.819657 6.309583 7.042948 38 H 10.072246 8.348249 8.559025 8.273616 8.858619 39 H 8.581192 7.288105 6.941297 7.071723 7.207634 40 H 6.804961 5.139621 4.623217 4.606750 4.782812 41 H 3.967117 3.815767 2.721548 3.861044 3.816139 42 H 5.525352 6.125503 5.433292 6.173159 6.064325 43 H 5.038021 5.072266 4.697019 5.094320 5.353675 44 H 2.734468 1.091648 2.187360 2.820471 4.229289 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042068 4.213963 2.776885 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027777 2.501814 3.716849 1.401822 22 C 5.975459 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539413 4.941105 3.761869 2.452637 2.423041 25 C 4.156108 3.761261 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876580 8.756629 29 C 6.573433 8.982762 8.551636 12.922256 9.550058 30 C 5.866976 8.208796 7.960307 12.737009 9.094014 31 C 4.524783 6.846640 6.606908 11.493846 7.764301 32 H 6.732515 7.888363 6.999164 8.828276 7.084304 33 H 5.726784 7.628269 7.211459 11.266661 8.067328 34 H 2.451106 4.200380 3.185383 7.108882 3.792866 35 H 2.118397 4.258544 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826411 2.740238 2.728118 4.582709 2.161614 38 H 6.864509 5.069587 4.647753 2.671565 3.407097 39 H 6.181803 5.880664 4.631872 2.674020 3.406832 40 H 3.774990 4.030335 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280207 9.778169 6.913798 42 H 7.638219 10.049854 9.628575 13.940963 10.620975 43 H 6.510789 8.766359 8.659655 13.628462 9.868002 44 H 3.388295 5.143693 5.011397 9.887128 6.131572 45 H 2.546025 3.913075 3.528332 8.131800 4.476682 46 H 2.764293 4.797988 4.187315 8.566605 5.081689 47 H 2.690426 4.481706 4.391625 9.421613 5.574946 48 H 3.434131 5.704595 5.400960 10.235580 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037577 9.080585 9.038036 7.930083 6.717744 27 C 8.707709 9.617736 9.376168 8.155225 7.068210 28 C 10.090578 11.001325 10.736289 9.493966 8.430776 29 C 10.847233 11.857681 11.719391 10.532016 9.387537 30 C 10.325606 11.435600 11.459814 10.366948 9.134076 31 C 8.970753 10.104148 10.188848 9.147727 7.883572 32 H 7.856314 8.302363 8.032876 7.270462 6.765312 33 H 9.090371 10.050029 10.099619 9.188441 8.134050 34 H 5.120931 6.012331 5.856930 4.738855 3.549855 35 H 6.800439 8.070153 8.399507 7.541868 6.166789 36 H 2.929418 4.249300 5.271599 5.283630 4.287640 37 H 1.085257 2.133313 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262520 9.057889 8.684979 7.412191 6.426475 42 H 11.924934 12.924527 12.757693 11.549928 10.427134 43 H 11.052782 12.215022 12.322643 11.275987 10.010518 44 H 7.097313 8.255486 8.567667 7.788518 6.551818 45 H 5.418654 6.521364 6.821671 6.100889 4.908273 46 H 6.437715 7.422972 7.300827 6.143214 4.914329 47 H 6.771958 7.925533 8.078727 7.113214 5.803290 48 H 7.827888 8.929389 8.929054 7.816103 6.534943 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380416 2.724132 2.395103 1.384801 32 H 5.649022 5.638954 6.474499 7.246078 7.254662 33 H 3.121897 3.604840 4.014660 4.035531 3.598855 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022269 9.203339 37 H 8.338186 9.149140 10.518424 11.160958 10.514991 38 H 10.059353 10.641780 12.027370 12.854173 12.386053 39 H 8.155193 8.195993 9.481338 10.612289 10.588831 40 H 5.897032 6.131522 7.471977 8.478082 8.316550 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910842 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320590 3.653298 4.737917 5.443994 5.226290 47 H 4.006246 4.726045 5.640879 5.962963 5.409417 48 H 2.663619 3.188236 3.928230 4.239075 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506809 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951918 4.910504 0.000000 35 H 2.824019 7.117040 4.795808 3.492953 0.000000 36 H 7.843566 8.688678 8.556256 5.241774 5.201965 37 H 9.137449 8.315007 9.275356 5.649672 6.813012 38 H 11.038918 9.057701 10.895967 7.036226 8.940043 39 H 9.446179 7.324330 9.455461 5.024281 8.080830 40 H 7.124848 6.403649 7.536408 2.762129 5.623177 41 H 3.368415 5.283102 4.149051 3.165932 4.518271 42 H 3.389596 8.032541 4.802518 6.928984 6.056087 43 H 2.135099 8.047851 4.126000 6.554353 4.566535 44 H 2.794041 5.150831 2.702166 3.633597 2.572183 45 H 4.099030 4.582082 3.798089 2.546472 3.019074 46 H 4.247937 7.379905 6.214296 2.662281 3.061599 47 H 4.429265 8.570763 6.827307 3.900318 2.516912 48 H 3.068390 7.874451 5.718107 3.756724 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309184 0.000000 38 H 4.710882 2.459149 0.000000 39 H 6.298182 4.957104 4.301407 0.000000 40 H 4.758629 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.814998 10.103600 7.350941 5.444971 42 H 11.085363 12.244268 13.926205 11.589076 9.497648 43 H 9.711222 11.158537 13.134030 11.550475 9.235073 44 H 6.035324 7.109032 9.065043 8.302793 6.105019 45 H 4.819062 5.519107 7.341666 6.673149 4.592489 46 H 5.809593 6.874470 8.449170 6.369727 4.033437 47 H 5.372402 6.959712 8.856063 7.531664 5.145047 48 H 6.701141 8.108014 9.919669 8.081796 5.695753 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965285 4.514083 0.000000 45 H 4.563386 7.190072 6.074725 1.773866 0.000000 46 H 3.492374 6.400437 6.061857 4.762901 4.395574 47 H 4.894385 6.878346 5.989842 4.918711 4.817704 48 H 3.550514 5.137171 4.551644 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211051784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000000 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000145 -0.000001084 -0.000000755 2 9 -0.000000087 -0.000000202 -0.000000114 3 9 0.000000912 0.000001388 0.000000596 4 8 0.000000301 0.000000379 0.000000096 5 7 -0.000000956 0.000000394 0.000000790 6 7 -0.000000546 0.000000262 0.000000587 7 7 -0.000000949 0.000000791 0.000001399 8 7 0.000000049 -0.000000456 -0.000000379 9 7 -0.000000303 -0.000000102 0.000000038 10 6 -0.000000817 0.000000824 0.000001049 11 6 -0.000000472 0.000000288 0.000000516 12 6 -0.000000425 -0.000000064 0.000000160 13 6 0.000000079 0.000000093 0.000000050 14 6 0.000000320 -0.000000294 -0.000000423 15 6 0.000000787 -0.000000139 -0.000000541 16 6 0.000000119 -0.000000534 -0.000000458 17 6 -0.000000184 -0.000001009 -0.000000717 18 6 -0.000000117 -0.000000653 -0.000000487 19 6 -0.000000087 -0.000000215 0.000000084 20 6 -0.000000149 -0.000000532 -0.000000350 21 6 -0.000000437 -0.000000876 -0.000000459 22 6 -0.000000482 -0.000000679 -0.000000321 23 6 -0.000000242 -0.000000321 -0.000000131 24 6 0.000000072 -0.000000045 -0.000000104 25 6 0.000000084 -0.000000062 -0.000000202 26 6 0.000000277 0.000000318 0.000000163 27 6 0.000000583 0.000000746 0.000000272 28 6 0.000000702 0.000001017 0.000000325 29 6 0.000000644 0.000000795 0.000000330 30 6 0.000000404 0.000000403 0.000000101 31 6 0.000000209 0.000000228 -0.000000045 32 1 -0.000001048 0.000000857 0.000001286 33 1 -0.000000685 0.000000453 0.000000709 34 1 0.000000148 0.000000159 0.000000076 35 1 0.000000157 -0.000000412 -0.000000484 36 1 -0.000000356 -0.000001323 -0.000000883 37 1 -0.000000616 -0.000001132 -0.000000563 38 1 -0.000000651 -0.000000928 -0.000000351 39 1 0.000000282 0.000000262 0.000000064 40 1 0.000000317 0.000000054 -0.000000141 41 1 0.000000615 0.000000885 0.000000396 42 1 0.000000762 0.000001006 0.000000395 43 1 0.000000306 0.000000263 0.000000050 44 1 -0.000000592 -0.000000204 0.000000118 45 1 -0.000000570 -0.000000303 0.000000143 46 1 0.000000930 0.000000082 -0.000000496 47 1 0.000000924 -0.000000403 -0.000000844 48 1 0.000000936 0.000000031 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000033 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= 3.09D-11 DEPred=-1.53D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.34047997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -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 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.000436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972970 6.685676 2 9 0 -2.018491 10.802725 2.800186 3 9 0 2.366579 9.395218 -0.054843 4 8 0 1.083376 8.432580 4.455567 5 7 0 1.115330 11.190451 5.099052 6 7 0 2.097015 10.918154 5.982099 7 7 0 2.730049 12.575646 4.579134 8 7 0 -0.484683 7.382121 6.489046 9 7 0 3.758512 4.215861 11.982156 10 6 0 3.039209 11.773541 5.629295 11 6 0 1.511147 12.175288 4.271200 12 6 0 -0.112707 10.433347 5.106643 13 6 0 -0.057033 9.194295 4.172751 14 6 0 -1.349039 8.335054 4.371638 15 6 0 -1.352173 7.108866 3.451826 16 6 0 -1.469125 7.889811 5.802130 17 6 0 -2.181893 7.279907 8.045556 18 6 0 -0.861540 7.036550 7.767931 19 6 0 2.977801 4.698286 11.269389 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111896 6.374188 10.061047 22 6 0 0.817385 5.800581 10.912229 23 6 0 2.015282 5.290111 10.393829 24 6 0 2.267858 5.364712 9.018326 25 6 0 1.329322 5.937637 8.175088 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173932 9.306747 1.963453 28 6 0 1.281484 9.742302 0.651787 29 6 0 0.308413 10.522352 0.047123 30 6 0 -0.810993 10.873870 0.793770 31 6 0 -0.916156 10.437337 2.103752 32 1 0 3.982963 11.823866 6.155269 33 1 0 0.886139 12.564626 3.479439 34 1 0 0.931538 8.013624 5.323169 35 1 0 -2.212460 8.963228 4.133946 36 1 0 -2.731945 7.071865 8.951966 37 1 0 -1.024012 6.787113 10.479759 38 1 0 0.627646 5.752016 11.979096 39 1 0 3.196195 4.971148 8.618307 40 1 0 1.519940 5.990336 7.109036 41 1 0 1.954614 8.701582 2.407154 42 1 0 0.428279 10.844591 -0.981049 43 1 0 -1.604694 11.481724 0.373488 44 1 0 -0.937382 11.088955 4.820663 45 1 0 -0.265813 10.108331 6.137468 46 1 0 -0.463407 6.500620 3.634180 47 1 0 -2.239517 6.496782 3.633179 48 1 0 -1.354681 7.415213 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898401 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787178 0.000000 5 N 5.430683 3.905887 5.599207 2.832127 0.000000 6 N 5.895800 5.203392 6.231907 3.088016 1.348193 7 N 7.617019 5.371828 5.632138 4.460022 2.190068 8 N 2.554162 5.259353 7.416518 2.774403 4.358383 9 N 9.345095 12.691301 13.177730 9.032531 10.149307 10 C 7.181369 5.875940 6.198247 4.045360 2.079053 11 C 6.595163 4.062777 5.212984 3.771583 1.346074 12 C 4.082153 3.014664 5.819408 2.420244 1.442685 13 C 4.030377 2.884147 4.877173 1.400259 2.493413 14 C 2.843728 3.001172 5.875670 2.435816 3.841293 15 C 3.714199 3.809621 5.599398 2.948155 5.045915 16 C 1.736538 4.218832 7.161216 2.936510 4.250641 17 C 1.714008 6.320669 9.527833 4.987851 5.903043 18 C 2.541483 6.340434 8.785207 4.086974 5.318441 19 C 8.186118 11.573872 12.274892 7.997623 9.148227 20 C 3.980877 7.626935 9.489132 4.766857 6.027179 21 C 4.697982 8.715914 10.844385 6.089915 7.023095 22 C 6.071661 9.943284 11.644659 6.977583 7.933001 23 C 6.761598 10.213895 11.231654 6.782810 7.978633 24 C 6.292321 9.306452 9.928601 5.624374 7.115353 25 C 4.977391 7.985394 8.986797 4.485540 6.090964 26 C 5.255758 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642536 3.658381 28 C 7.585748 4.077983 1.340607 4.027823 4.680053 29 C 7.827122 3.615584 2.348804 4.939848 5.159405 30 C 6.910544 2.342822 3.606040 4.791376 4.727197 31 C 5.590320 1.354131 4.064713 3.680789 3.696746 32 H 7.958648 6.951026 6.861233 4.774663 3.120918 33 H 6.794827 3.464470 4.972726 4.250356 2.136359 34 H 4.125039 4.779875 5.735081 0.975353 3.190021 35 H 2.837852 2.280415 6.220946 3.353738 4.118997 36 H 2.449670 7.229989 10.607333 6.051927 6.827094 37 H 4.422244 8.722957 11.369967 6.590868 7.274488 38 H 6.770292 10.805744 12.693009 7.999788 8.783474 39 H 7.118045 9.749399 9.771601 5.811533 7.442774 40 H 4.918925 7.365174 7.976916 3.632636 5.589717 41 H 6.558009 4.511634 2.590806 2.242189 3.761008 42 H 8.861001 4.504017 2.591438 5.983623 6.128563 43 H 7.348247 2.553650 4.506439 5.760762 5.460250 44 H 4.157618 2.309340 6.128251 3.357542 2.073989 45 H 3.482599 3.832951 6.766294 2.730795 2.038835 46 H 4.209664 4.649940 5.476899 2.607621 5.160695 47 H 3.466774 4.391341 6.574082 3.932589 5.952672 48 H 4.608275 3.474728 4.879404 3.345548 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407458 6.399607 0.000000 9 N 9.147786 11.213763 7.629165 0.000000 10 C 1.320563 1.357126 5.695749 9.899231 0.000000 11 C 2.202454 1.319406 5.645939 11.307607 2.083457 12 C 2.425765 3.598468 3.370369 10.045703 3.464658 13 C 3.299296 4.400740 2.971882 10.016486 4.284943 14 C 4.597964 5.887668 2.477622 10.048622 5.715033 15 C 5.727989 6.915277 3.170476 10.356405 6.766447 16 C 4.681944 6.409823 1.303353 8.889253 5.953008 17 C 5.983623 8.011748 2.305145 7.757165 7.300066 18 C 5.197027 7.331407 1.377311 6.860092 6.498360 19 C 8.210845 10.337973 6.484091 1.162016 9.048407 20 C 5.583646 7.822407 2.460840 5.391210 6.796490 21 C 6.493438 8.751349 3.730159 4.830020 7.663087 22 C 7.220332 9.469313 4.874546 3.508034 8.277811 23 C 7.151566 9.348828 5.086615 2.591456 8.110738 24 C 6.331554 8.480425 4.247784 3.510869 7.290651 25 C 5.495826 7.678287 2.867034 4.833140 6.592613 26 C 4.047792 4.375078 4.429344 11.356322 4.673517 27 C 4.426988 4.466429 5.190008 11.531331 4.796115 28 C 5.519052 5.054723 6.539373 12.847353 5.656068 29 C 6.211256 5.533486 7.210300 13.932697 6.339035 30 C 5.947876 5.455639 6.688420 13.798168 6.246259 31 C 4.934770 4.898437 5.362025 12.575458 5.464412 32 H 2.099310 2.149225 6.308753 9.585653 1.081598 33 H 3.231160 2.146964 6.147784 12.257593 3.143788 34 H 3.198252 4.959867 1.940038 8.170489 4.321222 35 H 5.080253 6.138090 3.321387 10.944606 6.141168 36 H 6.850759 8.902058 3.348495 7.711345 8.151817 37 H 6.858225 9.078406 4.070712 5.633921 8.056130 38 H 8.050590 10.283067 5.833966 3.487421 9.077135 39 H 6.597323 8.623260 4.888292 3.493157 7.431782 40 H 5.087867 7.157589 2.517929 5.648651 6.159811 41 H 4.208764 4.508566 4.934875 10.726435 4.582081 42 H 7.160693 6.261815 8.283992 14.935702 7.167743 43 H 6.743648 6.137925 7.447230 14.707751 7.019579 44 H 3.253563 3.964674 4.090118 10.980794 4.115315 45 H 2.502581 4.182253 2.757487 9.223708 3.735550 46 H 5.619884 6.927990 2.987935 9.629819 6.637205 47 H 6.623554 7.908477 3.466878 10.530165 7.726163 48 H 6.082402 6.931895 4.177890 11.320034 6.979330 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200629 4.781519 4.814409 3.912116 4.671194 18 C 6.653074 4.379661 4.269474 3.668593 4.344504 19 C 10.345592 8.967809 8.932333 8.917768 9.256018 20 C 7.362033 5.360787 5.283601 4.931352 5.474613 21 C 8.355200 6.404912 6.529016 6.143687 6.764602 22 C 9.231548 7.485481 7.596214 7.341409 7.878846 23 C 9.227481 7.676949 7.631445 7.540366 7.927107 24 C 8.336172 6.830769 6.599274 6.595194 6.865320 25 C 7.360821 5.630827 5.342893 5.233302 5.556204 26 C 3.298546 2.513518 1.523521 2.534446 2.996442 27 C 3.697017 3.578311 2.531584 3.620625 3.664307 28 C 4.367186 4.718797 3.806458 4.768363 4.659544 29 C 4.692718 5.077796 4.349494 5.121801 5.099160 30 C 4.379331 4.391188 3.847979 4.419979 4.640409 31 C 3.689187 3.108520 2.562031 3.122545 3.617476 32 H 3.127793 4.450581 5.212158 6.616902 7.616004 33 H 1.081251 2.861439 3.567826 4.866345 5.897128 34 H 4.331516 2.644313 1.922165 2.491938 3.088017 35 H 4.919493 2.741596 2.168124 1.093890 2.155003 36 H 8.121473 5.739902 5.873735 4.948482 5.670686 37 H 8.602654 6.557124 6.819672 6.309589 7.042944 38 H 10.072272 8.348269 8.559036 8.273620 8.858615 39 H 8.581163 7.288088 6.941284 7.071719 7.207636 40 H 6.804926 5.139597 4.623199 4.606744 4.782817 41 H 3.967110 3.815766 2.721548 3.861044 3.816141 42 H 5.525349 6.125503 5.433292 6.173159 6.064325 43 H 5.038021 5.072266 4.697019 5.094321 5.353674 44 H 2.734470 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042063 4.213962 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799761 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300165 6.765641 27 C 4.871232 7.236133 6.556592 10.540033 7.376694 28 C 6.125651 8.527965 7.909054 11.876576 8.756628 29 C 6.573433 8.982762 8.551636 12.922253 9.550057 30 C 5.866977 8.208796 7.960307 12.737008 9.094014 31 C 4.524783 6.846640 6.606909 11.493846 7.764301 32 H 6.732515 7.888358 6.999163 8.828276 7.084304 33 H 5.726784 7.628269 7.211460 11.266662 8.067329 34 H 2.451105 4.200379 3.185382 7.108881 3.792865 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213956 6.603448 2.937838 37 H 4.826415 2.740234 2.728118 4.582709 2.161614 38 H 6.864512 5.069585 4.647754 2.671565 3.407098 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889461 7.136066 6.280206 9.778164 6.913795 42 H 7.638219 10.049854 9.628575 13.940960 10.620975 43 H 6.510790 8.766360 8.659656 13.628461 9.868002 44 H 3.388296 5.143694 5.011400 9.887132 6.131576 45 H 2.546025 3.913074 3.528334 8.131804 4.476685 46 H 2.764295 4.797991 4.187317 8.566606 5.081690 47 H 2.690424 4.481705 4.391622 9.421608 5.574941 48 H 3.434131 5.704595 5.400960 10.235581 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037584 9.080591 9.038035 7.930075 6.717735 27 C 8.707714 9.617740 9.376165 8.155215 7.068200 28 C 10.090583 11.001328 10.736286 9.493956 8.430766 29 C 10.847239 11.857686 11.719389 10.532006 9.387528 30 C 10.325614 11.435606 11.459813 10.366941 9.134068 31 C 8.970761 10.104154 10.188848 9.147720 7.883564 32 H 7.856333 8.302380 8.032877 7.270443 6.765292 33 H 9.090388 10.050045 10.099619 9.188426 8.134034 34 H 5.120937 6.012336 5.856929 4.738847 3.549844 35 H 6.800443 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249299 5.271601 5.283635 4.287645 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262524 9.057892 8.684975 7.412180 6.426464 42 H 11.924940 12.924532 12.757691 11.549919 10.427124 43 H 11.052791 12.215029 12.322643 11.275980 10.010511 44 H 7.097329 8.255501 8.567672 7.788510 6.551808 45 H 5.418671 6.521379 6.821675 6.100881 4.908263 46 H 6.437714 7.422970 7.300827 6.143217 4.914333 47 H 6.771948 7.925523 8.078723 7.113214 5.803292 48 H 7.827886 8.929388 8.929054 7.816105 6.534945 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638959 6.474504 7.246082 7.254666 33 H 3.121892 3.604832 4.014651 4.035523 3.598851 34 H 3.194434 3.608132 4.993255 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295110 8.312032 9.598531 10.022268 9.203339 37 H 8.338200 9.149152 10.518435 11.160971 10.515005 38 H 10.059363 10.641787 12.027377 12.854182 12.386064 39 H 8.155179 8.195977 9.481322 10.612273 10.588817 40 H 5.897015 6.131503 7.471959 8.478065 8.316534 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910841 4.965857 4.034613 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320587 3.653295 4.737913 5.443989 5.226286 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188241 3.928234 4.239077 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506813 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951922 4.910501 0.000000 35 H 2.824020 7.117040 4.795806 3.492952 0.000000 36 H 7.843565 8.688671 8.556255 5.241772 5.201964 37 H 9.137464 8.315040 9.275387 5.649684 6.813019 38 H 11.038929 9.057730 10.895992 7.036233 8.940048 39 H 9.446167 7.324296 9.455434 5.024268 8.080825 40 H 7.124833 6.403610 7.536376 2.762107 5.623171 41 H 3.368415 5.283107 4.149041 3.165930 4.518271 42 H 3.389596 8.032546 4.802511 6.928983 6.056088 43 H 2.135099 8.047855 4.125998 6.554353 4.566536 44 H 2.794040 5.150831 2.702169 3.633598 2.572182 45 H 4.099030 4.582082 3.798090 2.546474 3.019071 46 H 4.247933 7.379908 6.214289 2.662280 3.061599 47 H 4.429266 8.570765 6.827304 3.900316 2.516913 48 H 3.068389 7.874458 5.718103 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309171 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298189 4.957104 4.301407 0.000000 40 H 4.758636 4.297478 4.956860 2.475171 0.000000 41 H 8.213061 8.815008 10.103606 7.350923 5.444951 42 H 11.085363 12.244281 13.926214 11.589060 9.497631 43 H 9.711223 11.158552 13.134041 11.550462 9.235058 44 H 6.035324 7.109059 9.065064 8.302778 6.104998 45 H 4.819059 5.519135 7.341687 6.673134 4.592466 46 H 5.809598 6.874468 8.449167 6.369732 4.033445 47 H 5.372401 6.959699 8.856050 7.531668 5.145055 48 H 6.701141 8.108012 9.919667 8.081799 5.695757 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514083 0.000000 45 H 4.563385 7.190071 6.074724 1.773867 0.000000 46 H 3.492371 6.400433 6.061853 4.762900 4.395574 47 H 4.894386 6.878349 5.989844 4.918712 4.817702 48 H 3.550521 5.137172 4.551642 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212081472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000018 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2951 926. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000131 -0.000001054 -0.000000815 2 9 -0.000000007 -0.000000216 -0.000000159 3 9 0.000000962 0.000001375 0.000000556 4 8 0.000000201 0.000000320 0.000000218 5 7 -0.000000349 0.000000079 0.000000319 6 7 -0.000000890 0.000000568 0.000001069 7 7 -0.000000829 0.000000610 0.000000911 8 7 0.000000106 -0.000000333 -0.000000308 9 7 -0.000000207 -0.000000084 0.000000104 10 6 -0.000000963 0.000000596 0.000000991 11 6 -0.000000865 0.000000848 0.000001068 12 6 -0.000000454 -0.000000125 0.000000159 13 6 0.000000095 0.000000073 -0.000000013 14 6 0.000000261 -0.000000275 -0.000000378 15 6 0.000000802 -0.000000123 -0.000000604 16 6 0.000000101 -0.000000515 -0.000000494 17 6 -0.000000234 -0.000001045 -0.000000709 18 6 -0.000000109 -0.000000702 -0.000000534 19 6 -0.000000418 -0.000000161 -0.000000170 20 6 -0.000000134 -0.000000550 -0.000000347 21 6 -0.000000410 -0.000000843 -0.000000360 22 6 -0.000000354 -0.000000735 -0.000000327 23 6 -0.000000164 -0.000000298 -0.000000124 24 6 0.000000078 -0.000000050 0.000000021 25 6 0.000000171 -0.000000182 -0.000000172 26 6 0.000000259 0.000000368 0.000000105 27 6 0.000000552 0.000000759 0.000000273 28 6 0.000000692 0.000000978 0.000000414 29 6 0.000000619 0.000000836 0.000000301 30 6 0.000000380 0.000000420 0.000000099 31 6 0.000000207 0.000000155 0.000000041 32 1 -0.000001007 0.000000837 0.000001279 33 1 -0.000000621 0.000000444 0.000000772 34 1 0.000000172 0.000000189 0.000000024 35 1 0.000000183 -0.000000483 -0.000000468 36 1 -0.000000360 -0.000001344 -0.000000875 37 1 -0.000000609 -0.000001120 -0.000000555 38 1 -0.000000667 -0.000000901 -0.000000385 39 1 0.000000232 0.000000274 0.000000057 40 1 0.000000305 0.000000048 -0.000000138 41 1 0.000000594 0.000000897 0.000000359 42 1 0.000000757 0.000001013 0.000000370 43 1 0.000000306 0.000000269 0.000000038 44 1 -0.000000506 -0.000000246 0.000000145 45 1 -0.000000534 -0.000000251 0.000000104 46 1 0.000000928 0.000000059 -0.000000474 47 1 0.000000922 -0.000000402 -0.000000860 48 1 0.000000938 0.000000023 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000562 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 0.000000036 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.55D-11 DEPred=-6.00D-12 R= 2.58D+00 Trust test= 2.58D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.10388628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177669D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 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-0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.913282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972964 6.685672 2 9 0 -2.018491 10.802725 2.800187 3 9 0 2.366579 9.395223 -0.054844 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115329 11.190449 5.099054 6 7 0 2.097013 10.918153 5.982103 7 7 0 2.730048 12.575644 4.579136 8 7 0 -0.484682 7.382119 6.489045 9 7 0 3.758512 4.215867 11.982159 10 6 0 3.039208 11.773538 5.629297 11 6 0 1.511144 12.175290 4.271206 12 6 0 -0.112708 10.433345 5.106644 13 6 0 -0.057033 9.194294 4.172750 14 6 0 -1.349038 8.335052 4.371636 15 6 0 -1.352171 7.108864 3.451823 16 6 0 -1.469124 7.889808 5.802128 17 6 0 -2.181893 7.279903 8.045553 18 6 0 -0.861540 7.036548 7.767929 19 6 0 2.977801 4.698290 11.269391 20 6 0 0.125557 6.445499 8.681323 21 6 0 -0.111890 6.374201 10.061048 22 6 0 0.817391 5.800596 10.912231 23 6 0 2.015282 5.290114 10.393830 24 6 0 2.267853 5.364701 9.018325 25 6 0 1.329317 5.937624 8.175086 26 6 0 0.056487 9.651385 2.723855 27 6 0 1.173932 9.306749 1.963452 28 6 0 1.281484 9.742306 0.651787 29 6 0 0.308412 10.522356 0.047124 30 6 0 -0.810994 10.873873 0.793772 31 6 0 -0.916156 10.437338 2.103753 32 1 0 3.982962 11.823861 6.155270 33 1 0 0.886136 12.564629 3.479446 34 1 0 0.931538 8.013623 5.323168 35 1 0 -2.212459 8.963225 4.133944 36 1 0 -2.731945 7.071858 8.951963 37 1 0 -1.024001 6.787137 10.479760 38 1 0 0.627656 5.752042 11.979099 39 1 0 3.196185 4.971126 8.618305 40 1 0 1.519931 5.990313 7.109033 41 1 0 1.954615 8.701584 2.407152 42 1 0 0.428279 10.844597 -0.981048 43 1 0 -1.604695 11.481728 0.373490 44 1 0 -0.937383 11.088953 4.820665 45 1 0 -0.265814 10.108328 6.137468 46 1 0 -0.463405 6.500618 3.634178 47 1 0 -2.239515 6.496780 3.633174 48 1 0 -1.354677 7.415213 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787180 0.000000 5 N 5.430684 3.905886 5.599208 2.832127 0.000000 6 N 5.895800 5.203392 6.231910 3.088017 1.348193 7 N 7.617019 5.371827 5.632136 4.460020 2.190068 8 N 2.554162 5.259353 7.416519 2.774403 4.358381 9 N 9.345094 12.691299 13.177733 9.032531 10.149303 10 C 7.181369 5.875939 6.198246 4.045358 2.079052 11 C 6.595164 4.062777 5.212988 3.771586 1.346074 12 C 4.082153 3.014663 5.819409 2.420244 1.442685 13 C 4.030377 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875670 2.435815 3.841294 15 C 3.714199 3.809622 5.599397 2.948154 5.045916 16 C 1.736538 4.218832 7.161216 2.936510 4.250641 17 C 1.714008 6.320668 9.527834 4.987851 5.903042 18 C 2.541483 6.340433 8.785208 4.086973 5.318440 19 C 8.186117 11.573870 12.274896 7.997623 9.148223 20 C 3.980877 7.626934 9.489134 4.766857 6.027176 21 C 4.697982 8.715908 10.844383 6.089911 7.023083 22 C 6.071661 9.943279 11.644658 6.977579 7.932989 23 C 6.761598 10.213894 11.231657 6.782810 7.978629 24 C 6.292320 9.306455 9.928608 5.624379 7.115360 25 C 4.977391 7.985397 8.986804 4.485545 6.090971 26 C 5.255758 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585748 4.077983 1.340607 4.027824 4.680055 29 C 7.827122 3.615584 2.348804 4.939848 5.159406 30 C 6.910544 2.342822 3.606040 4.791377 4.727198 31 C 5.590319 1.354131 4.064713 3.680789 3.696747 32 H 7.958648 6.951025 6.861231 4.774661 3.120917 33 H 6.794827 3.464471 4.972730 4.250359 2.136359 34 H 4.125039 4.779874 5.735083 0.975353 3.190020 35 H 2.837852 2.280415 6.220945 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051927 6.827094 37 H 4.422245 8.722947 11.369962 6.590860 7.274468 38 H 6.770293 10.805735 12.693006 7.999782 8.783457 39 H 7.118044 9.749405 9.771612 5.811542 7.442787 40 H 4.918924 7.365182 7.976927 3.632648 5.589735 41 H 6.558010 4.511634 2.590806 2.242191 3.761009 42 H 8.861000 4.504017 2.591438 5.983624 6.128564 43 H 7.348247 2.553650 4.506439 5.760762 5.460250 44 H 4.157618 2.309340 6.128252 3.357542 2.073989 45 H 3.482600 3.832951 6.766294 2.730795 2.038834 46 H 4.209663 4.649942 5.476900 2.607621 5.160696 47 H 3.466774 4.391341 6.574082 3.932589 5.952672 48 H 4.608275 3.474729 4.879403 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407456 6.399605 0.000000 9 N 9.147781 11.213757 7.629164 0.000000 10 C 1.320563 1.357126 5.695746 9.899224 0.000000 11 C 2.202454 1.319406 5.645938 11.307603 2.083457 12 C 2.425764 3.598468 3.370367 10.045700 3.464658 13 C 3.299297 4.400738 2.971882 10.016485 4.284942 14 C 4.597965 5.887667 2.477622 10.048622 5.715032 15 C 5.727990 6.915275 3.170477 10.356407 6.766445 16 C 4.681944 6.409822 1.303353 8.889252 5.953007 17 C 5.983622 8.011747 2.305145 7.757164 7.300065 18 C 5.197025 7.331404 1.377311 6.860091 6.498358 19 C 8.210840 10.337968 6.484091 1.162016 9.048401 20 C 5.583642 7.822403 2.460840 5.391210 6.796486 21 C 6.493423 8.751335 3.730158 4.830019 7.663072 22 C 7.220318 9.469299 4.874545 3.508034 8.277796 23 C 7.151562 9.348824 5.086615 2.591456 8.110733 24 C 6.331561 8.480432 4.247786 3.510868 7.290658 25 C 5.495835 7.678294 2.867036 4.833140 6.592621 26 C 4.047793 4.375076 4.429344 11.356322 4.673516 27 C 4.426991 4.466427 5.190009 11.531332 4.796114 28 C 5.519055 5.054721 6.539373 12.847355 5.656067 29 C 6.211258 5.533484 7.210301 13.932698 6.339034 30 C 5.947877 5.455638 6.688420 13.798168 6.246259 31 C 4.934771 4.898436 5.362025 12.575457 5.464411 32 H 2.099310 2.149225 6.308750 9.585645 1.081598 33 H 3.231160 2.146963 6.147783 12.257589 3.143788 34 H 3.198252 4.959864 1.940037 8.170489 4.321220 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850758 8.902058 3.348495 7.711343 8.151816 37 H 6.858202 9.078384 4.070710 5.633921 8.056106 38 H 8.050570 10.283046 5.833964 3.487420 9.077113 39 H 6.597338 8.623274 4.888294 3.493156 7.431798 40 H 5.087888 7.157608 2.517932 5.648651 6.159830 41 H 4.208768 4.508564 4.934876 10.726437 4.582080 42 H 7.160695 6.261814 8.283993 14.935704 7.167743 43 H 6.743649 6.137924 7.447230 14.707750 7.019579 44 H 3.253563 3.964674 4.090116 10.980790 4.115315 45 H 2.502579 4.182253 2.757485 9.223703 3.735549 46 H 5.619885 6.927988 2.987936 9.629822 6.637204 47 H 6.623554 7.908475 3.466881 10.530168 7.726162 48 H 6.082403 6.931893 4.177891 11.320036 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200628 4.781518 4.814409 3.912116 4.671194 18 C 6.653073 4.379659 4.269474 3.668592 4.344505 19 C 10.345589 8.967806 8.932333 8.917768 9.256020 20 C 7.362031 5.360785 5.283601 4.931353 5.474615 21 C 8.355187 6.404902 6.529011 6.143686 6.764605 22 C 9.231535 7.485472 7.596210 7.341408 7.878849 23 C 9.227477 7.676946 7.631444 7.540366 7.927109 24 C 8.336179 6.830774 6.599278 6.595195 6.865321 25 C 7.360830 5.630833 5.342898 5.233305 5.556204 26 C 3.298548 2.513518 1.523521 2.534446 2.996442 27 C 3.697021 3.578312 2.531584 3.620625 3.664307 28 C 4.367189 4.718798 3.806458 4.768363 4.659544 29 C 4.692720 5.077796 4.349494 5.121802 5.099161 30 C 4.379333 4.391188 3.847979 4.419980 4.640409 31 C 3.689189 3.108520 2.562031 3.122545 3.617476 32 H 3.127792 4.450581 5.212156 6.616900 7.616001 33 H 1.081251 2.861440 3.567828 4.866347 5.897131 34 H 4.331517 2.644312 1.922165 2.491939 3.088018 35 H 4.919494 2.741597 2.168124 1.093890 2.155003 36 H 8.121472 5.739901 5.873735 4.948483 5.670687 37 H 8.602633 6.557107 6.819663 6.309585 7.042947 38 H 10.072253 8.348255 8.559029 8.273618 8.858619 39 H 8.581178 7.288098 6.941292 7.071722 7.207636 40 H 6.804946 5.139611 4.623209 4.606748 4.782815 41 H 3.967114 3.815767 2.721548 3.861045 3.816140 42 H 5.525351 6.125503 5.433292 6.173160 6.064325 43 H 5.038022 5.072266 4.697019 5.094321 5.353675 44 H 2.734469 1.091648 2.187360 2.820471 4.229289 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042065 4.213963 2.776884 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027776 2.501814 3.716848 1.401822 22 C 5.975459 4.404759 3.772668 2.451532 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765641 27 C 4.871232 7.236133 6.556593 10.540035 7.376695 28 C 6.125652 8.527965 7.909055 11.876578 8.756629 29 C 6.573433 8.982762 8.551636 12.922255 9.550058 30 C 5.866977 8.208796 7.960307 12.737008 9.094014 31 C 4.524783 6.846640 6.606909 11.493845 7.764301 32 H 6.732513 7.888357 6.999160 8.828270 7.084300 33 H 5.726784 7.628268 7.211459 11.266658 8.067327 34 H 2.451105 4.200379 3.185382 7.108881 3.792865 35 H 2.118397 4.258544 4.329308 9.800156 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826413 2.740236 2.728118 4.582709 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407097 39 H 6.181802 5.880665 4.631872 2.674020 3.406832 40 H 3.774988 4.030337 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280207 9.778167 6.913797 42 H 7.638219 10.049854 9.628575 13.940961 10.620975 43 H 6.510789 8.766359 8.659655 13.628461 9.868002 44 H 3.388296 5.143692 5.011397 9.887128 6.131573 45 H 2.546024 3.913073 3.528332 8.131800 4.476682 46 H 2.764295 4.797991 4.187318 8.566608 5.081692 47 H 2.690425 4.481706 4.391624 9.421611 5.574944 48 H 3.434131 5.704596 5.400960 10.235582 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037580 9.080587 9.038035 7.930079 6.717741 27 C 8.707711 9.617738 9.376166 8.155222 7.068207 28 C 10.090580 11.001326 10.736288 9.493962 8.430772 29 C 10.847236 11.857683 11.719390 10.532012 9.387534 30 C 10.325609 11.435602 11.459813 10.366945 9.134073 31 C 8.970756 10.104150 10.188848 9.147725 7.883569 32 H 7.856317 8.302364 8.032871 7.270450 6.765299 33 H 9.090376 10.050033 10.099616 9.188433 8.134042 34 H 5.120933 6.012333 5.856929 4.738851 3.549850 35 H 6.800440 8.070154 8.399507 7.541866 6.166787 36 H 2.929417 4.249300 5.271600 5.283632 4.287642 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262522 9.057890 8.684977 7.412187 6.426471 42 H 11.924936 12.924529 12.757692 11.549925 10.427130 43 H 11.052786 12.215025 12.322643 11.275984 10.010515 44 H 7.097319 8.255491 8.567668 7.788514 6.551813 45 H 5.418659 6.521369 6.821671 6.100885 4.908268 46 H 6.437717 7.422973 7.300829 6.143218 4.914333 47 H 6.771955 7.925529 8.078726 7.113214 5.803291 48 H 7.827888 8.929390 8.929056 7.816106 6.534946 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649024 5.638957 6.474502 7.246081 7.254664 33 H 3.121895 3.604836 4.014655 4.035527 3.598854 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295111 8.312033 9.598532 10.022269 9.203339 37 H 8.338191 9.149145 10.518428 11.160963 10.514996 38 H 10.059357 10.641783 12.027373 12.854176 12.386057 39 H 8.155187 8.195987 9.481332 10.612283 10.588826 40 H 5.897025 6.131515 7.471970 8.478076 8.316544 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320588 3.653296 4.737914 5.443991 5.226287 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188239 3.928233 4.239077 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951918 4.910502 0.000000 35 H 2.824020 7.117039 4.795808 3.492953 0.000000 36 H 7.843565 8.688671 8.556254 5.241773 5.201964 37 H 9.137455 8.315016 9.275367 5.649676 6.813015 38 H 11.038922 9.057707 10.895974 7.036228 8.940045 39 H 9.446174 7.324311 9.455448 5.024275 8.080828 40 H 7.124842 6.403630 7.536394 2.762120 5.623175 41 H 3.368415 5.283105 4.149045 3.165932 4.518271 42 H 3.389596 8.032544 4.802515 6.928984 6.056088 43 H 2.135099 8.047854 4.126000 6.554353 4.566536 44 H 2.794040 5.150831 2.702168 3.633597 2.572182 45 H 4.099030 4.582082 3.798090 2.546473 3.019072 46 H 4.247934 7.379905 6.214292 2.662281 3.061599 47 H 4.429266 8.570763 6.827306 3.900317 2.516913 48 H 3.068389 7.874455 5.718106 3.756726 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309178 0.000000 38 H 4.710880 2.459148 0.000000 39 H 6.298185 4.957104 4.301407 0.000000 40 H 4.758632 4.297478 4.956860 2.475171 0.000000 41 H 8.213062 8.815002 10.103602 7.350934 5.444963 42 H 11.085363 12.244273 13.926208 11.589070 9.497642 43 H 9.711222 11.158543 13.134034 11.550470 9.235067 44 H 6.035323 7.109042 9.065051 8.302787 6.105011 45 H 4.819059 5.519117 7.341673 6.673142 4.592480 46 H 5.809598 6.874472 8.449171 6.369731 4.033442 47 H 5.372403 6.959707 8.856058 7.531666 5.145050 48 H 6.701142 8.108014 9.919670 8.081800 5.695756 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514083 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492372 6.400434 6.061854 4.762900 4.395574 47 H 4.894386 6.878348 5.989844 4.918712 4.817702 48 H 3.550519 5.137173 4.551643 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211923863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000012 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3247 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1406. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000106 -0.000001041 -0.000000771 2 9 -0.000000030 -0.000000225 -0.000000158 3 9 0.000000955 0.000001374 0.000000562 4 8 0.000000302 0.000000401 0.000000072 5 7 -0.000000926 0.000000584 0.000000878 6 7 -0.000000580 0.000000139 0.000000426 7 7 -0.000000991 0.000001023 0.000001411 8 7 0.000000058 -0.000000420 -0.000000352 9 7 -0.000000281 -0.000000120 0.000000054 10 6 -0.000000829 0.000000738 0.000001116 11 6 -0.000000475 -0.000000003 0.000000421 12 6 -0.000000456 -0.000000004 0.000000241 13 6 0.000000103 0.000000131 0.000000032 14 6 0.000000278 -0.000000292 -0.000000397 15 6 0.000000799 -0.000000132 -0.000000560 16 6 0.000000076 -0.000000526 -0.000000483 17 6 -0.000000198 -0.000001070 -0.000000764 18 6 -0.000000070 -0.000000642 -0.000000431 19 6 -0.000000098 -0.000000199 0.000000083 20 6 -0.000000143 -0.000000540 -0.000000395 21 6 -0.000000421 -0.000000809 -0.000000477 22 6 -0.000000506 -0.000000706 -0.000000302 23 6 -0.000000231 -0.000000326 -0.000000162 24 6 0.000000077 -0.000000016 -0.000000130 25 6 0.000000051 -0.000000126 -0.000000183 26 6 0.000000295 0.000000322 0.000000121 27 6 0.000000535 0.000000754 0.000000318 28 6 0.000000698 0.000000994 0.000000395 29 6 0.000000637 0.000000804 0.000000291 30 6 0.000000364 0.000000409 0.000000139 31 6 0.000000196 0.000000224 0.000000040 32 1 -0.000001019 0.000000874 0.000001298 33 1 -0.000000652 0.000000441 0.000000720 34 1 0.000000154 0.000000145 0.000000087 35 1 0.000000157 -0.000000445 -0.000000483 36 1 -0.000000372 -0.000001343 -0.000000875 37 1 -0.000000625 -0.000001150 -0.000000556 38 1 -0.000000665 -0.000000948 -0.000000347 39 1 0.000000283 0.000000286 0.000000074 40 1 0.000000330 0.000000083 -0.000000127 41 1 0.000000609 0.000000890 0.000000381 42 1 0.000000764 0.000001011 0.000000374 43 1 0.000000306 0.000000265 0.000000043 44 1 -0.000000572 -0.000000229 0.000000120 45 1 -0.000000574 -0.000000284 0.000000117 46 1 0.000000924 0.000000074 -0.000000483 47 1 0.000000927 -0.000000399 -0.000000856 48 1 0.000000942 0.000000026 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001411 RMS 0.000000566 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 0.000000047 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 2.46D-11 DEPred=-4.91D-12 R=-5.00D+00 Trust test=-5.00D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-6.32485023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 -0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 -0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00000 -0.00000 3.11787 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87256 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00001 0.00001 0.00365 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 -0.00518 D11 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10432 -0.00000 0.00000 -0.00000 -0.00000 -3.10432 D13 0.04525 0.00000 0.00000 0.00000 0.00000 0.04525 D14 -1.58356 0.00000 0.00000 -0.00000 -0.00000 -1.58356 D15 2.55361 0.00000 0.00000 -0.00000 -0.00000 2.55361 D16 0.51161 0.00000 0.00000 -0.00000 -0.00000 0.51161 D17 1.51155 -0.00000 0.00000 -0.00001 -0.00001 1.51154 D18 -0.63446 -0.00000 0.00000 -0.00001 -0.00001 -0.63448 D19 -2.67647 -0.00000 0.00000 -0.00001 -0.00001 -2.67648 D20 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 0.00001 0.00001 0.00415 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01294 0.00000 0.00000 -0.00000 -0.00000 0.01294 D29 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0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000022 0.000004 NO Predicted change in Energy=-1.572046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961775 7.972970 6.685677 2 9 0 -2.018490 10.802729 2.800186 3 9 0 2.366575 9.395209 -0.054845 4 8 0 1.083374 8.432580 4.455567 5 7 0 1.115335 11.190449 5.099050 6 7 0 2.097018 10.918153 5.982100 7 7 0 2.730060 12.575636 4.579127 8 7 0 -0.484684 7.382125 6.489049 9 7 0 3.758515 4.215866 11.982156 10 6 0 3.039215 11.773535 5.629293 11 6 0 1.511158 12.175279 4.271192 12 6 0 -0.112704 10.433349 5.106643 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349041 8.335058 4.371641 15 6 0 -1.352180 7.108870 3.451828 16 6 0 -1.469126 7.889815 5.802133 17 6 0 -2.181896 7.279905 8.045557 18 6 0 -0.861542 7.036551 7.767932 19 6 0 2.977804 4.698291 11.269389 20 6 0 0.125555 6.445500 8.681325 21 6 0 -0.111909 6.374162 10.061045 22 6 0 0.817374 5.800556 10.912227 23 6 0 2.015284 5.290114 10.393829 24 6 0 2.267871 5.364742 9.018330 25 6 0 1.329334 5.937665 8.175093 26 6 0 0.056485 9.651383 2.723855 27 6 0 1.173929 9.306744 1.963453 28 6 0 1.281480 9.742297 0.651786 29 6 0 0.308411 10.522348 0.047122 30 6 0 -0.810994 10.873869 0.793770 31 6 0 -0.916156 10.437338 2.103752 32 1 0 3.982968 11.823860 6.155269 33 1 0 0.886153 12.564615 3.479428 34 1 0 0.931535 8.013625 5.323170 35 1 0 -2.212461 8.963234 4.133950 36 1 0 -2.731948 7.071861 8.951966 37 1 0 -1.024035 6.787065 10.479756 38 1 0 0.627625 5.751971 11.979091 39 1 0 3.196218 4.971198 8.618313 40 1 0 1.519962 5.990384 7.109044 41 1 0 1.954610 8.701577 2.407153 42 1 0 0.428277 10.844586 -0.981051 43 1 0 -1.604694 11.481725 0.373487 44 1 0 -0.937378 11.088959 4.820664 45 1 0 -0.265810 10.108334 6.137468 46 1 0 -0.463414 6.500623 3.634180 47 1 0 -2.239524 6.496787 3.633185 48 1 0 -1.354691 7.415218 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898405 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787178 0.000000 5 N 5.430690 3.905888 5.599207 2.832125 0.000000 6 N 5.895805 5.203393 6.231911 3.088017 1.348193 7 N 7.617026 5.371830 5.632133 4.460017 2.190068 8 N 2.554162 5.259354 7.416517 2.774403 4.358382 9 N 9.345096 12.691301 13.177727 9.032530 10.149304 10 C 7.181374 5.875941 6.198250 4.045359 2.079053 11 C 6.595171 4.062778 5.212976 3.771577 1.346074 12 C 4.082159 3.014664 5.819408 2.420244 1.442685 13 C 4.030379 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714195 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218833 7.161215 2.936511 4.250642 17 C 1.714008 6.320673 9.527833 4.987853 5.903049 18 C 2.541483 6.340436 8.785206 4.086975 5.318444 19 C 8.186118 11.573872 12.274890 7.997622 9.148224 20 C 3.980877 7.626937 9.489131 4.766858 6.027180 21 C 4.697982 8.715924 10.844392 6.089924 7.023115 22 C 6.071661 9.943292 11.644664 6.977590 7.933017 23 C 6.761599 10.213896 11.231652 6.782810 7.978631 24 C 6.292323 9.306445 9.928591 5.624364 7.115333 25 C 4.977393 7.985387 8.986788 4.485529 6.090942 26 C 5.255759 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642536 3.658381 28 C 7.585749 4.077983 1.340607 4.027822 4.680054 29 C 7.827124 3.615584 2.348804 4.939847 5.159406 30 C 6.910547 2.342822 3.606040 4.791376 4.727198 31 C 5.590322 1.354131 4.064713 3.680789 3.696747 32 H 7.958653 6.951028 6.861238 4.774664 3.120918 33 H 6.794836 3.464471 4.972712 4.250348 2.136359 34 H 4.125039 4.779874 5.735081 0.975353 3.190020 35 H 2.837853 2.280415 6.220946 3.353738 4.118996 36 H 2.449669 7.229992 10.607333 6.051929 6.827101 37 H 4.422244 8.722975 11.369981 6.590884 7.274524 38 H 6.770292 10.805756 12.693019 7.999799 8.783500 39 H 7.118047 9.749386 9.771583 5.811517 7.442739 40 H 4.918928 7.365159 7.976897 3.632612 5.589676 41 H 6.558009 4.511634 2.590806 2.242189 3.761007 42 H 8.861002 4.504017 2.591438 5.983622 6.128564 43 H 7.348250 2.553651 4.506439 5.760761 5.460251 44 H 4.157626 2.309342 6.128252 3.357542 2.073989 45 H 3.482606 3.832952 6.766293 2.730795 2.038834 46 H 4.209661 4.649938 5.476894 2.607621 5.160694 47 H 3.466767 4.391342 6.574082 3.932589 5.952672 48 H 4.608270 3.474725 4.879406 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407457 6.399604 0.000000 9 N 9.147781 11.213756 7.629165 0.000000 10 C 1.320563 1.357126 5.695746 9.899224 0.000000 11 C 2.202454 1.319406 5.645937 11.307601 2.083457 12 C 2.425764 3.598468 3.370368 10.045702 3.464658 13 C 3.299297 4.400737 2.971882 10.016485 4.284944 14 C 4.597965 5.887666 2.477622 10.048623 5.715033 15 C 5.727991 6.915274 3.170478 10.356407 6.766447 16 C 4.681945 6.409823 1.303353 8.889253 5.953008 17 C 5.983628 8.011754 2.305145 7.757166 7.300071 18 C 5.197029 7.331408 1.377311 6.860092 6.498362 19 C 8.210840 10.337967 6.484091 1.162016 9.048400 20 C 5.583646 7.822406 2.460840 5.391211 6.796489 21 C 6.493459 8.751371 3.730162 4.830020 7.663109 22 C 7.220349 9.469331 4.874548 3.508034 8.277829 23 C 7.151563 9.348823 5.086616 2.591456 8.110733 24 C 6.331529 8.480397 4.247783 3.510869 7.290623 25 C 5.495800 7.678259 2.867031 4.833140 6.592585 26 C 4.047794 4.375076 4.429344 11.356321 4.673519 27 C 4.426992 4.466425 5.190007 11.531329 4.796117 28 C 5.519056 5.054720 6.539372 12.847351 5.656070 29 C 6.211259 5.533484 7.210300 13.932695 6.339038 30 C 5.947879 5.455639 6.688420 13.798167 6.246262 31 C 4.934772 4.898437 5.362026 12.575457 5.464414 32 H 2.099310 2.149225 6.308750 9.585644 1.081598 33 H 3.231160 2.146964 6.147781 12.257588 3.143788 34 H 3.198253 4.959863 1.940037 8.170489 4.321221 35 H 5.080253 6.138089 3.321387 10.944606 6.141167 36 H 6.850765 8.902066 3.348495 7.711347 8.151823 37 H 6.858263 9.078447 4.070717 5.633920 8.056170 38 H 8.050618 10.283098 5.833969 3.487421 9.077166 39 H 6.597282 8.623213 4.888289 3.493157 7.431735 40 H 5.087820 7.157539 2.517924 5.648651 6.159760 41 H 4.208768 4.508561 4.934874 10.726432 4.582082 42 H 7.160696 6.261814 8.283992 14.935700 7.167746 43 H 6.743650 6.137926 7.447230 14.707750 7.019582 44 H 3.253563 3.964675 4.090117 10.980792 4.115315 45 H 2.502578 4.182253 2.757486 9.223706 3.735548 46 H 5.619885 6.927985 2.987938 9.629824 6.637205 47 H 6.623554 7.908474 3.466879 10.530166 7.726163 48 H 6.082406 6.931894 4.177892 11.320037 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965325 2.520032 1.502987 2.479412 17 C 7.200636 4.781525 4.814411 3.912116 4.671190 18 C 6.653077 4.379664 4.269476 3.668593 4.344503 19 C 10.345587 8.967808 8.932333 8.917768 9.256020 20 C 7.362033 5.360789 5.283602 4.931353 5.474614 21 C 8.355220 6.404928 6.529025 6.143690 6.764600 22 C 9.231564 7.485494 7.596222 7.341411 7.878845 23 C 9.227477 7.676949 7.631445 7.540366 7.927109 24 C 8.336148 6.830756 6.599265 6.595192 6.865326 25 C 7.360797 5.630811 5.342883 5.233300 5.556209 26 C 3.298542 2.513518 1.523521 2.534446 2.996441 27 C 3.697010 3.578311 2.531584 3.620625 3.664306 28 C 4.367179 4.718798 3.806458 4.768363 4.659543 29 C 4.692713 5.077796 4.349493 5.121801 5.099159 30 C 4.379329 4.391189 3.847979 4.419980 4.640407 31 C 3.689185 3.108521 2.562031 3.122545 3.617475 32 H 3.127793 4.450581 5.212159 6.616902 7.616005 33 H 1.081251 2.861440 3.567821 4.866342 5.897122 34 H 4.331511 2.644312 1.922164 2.491938 3.088018 35 H 4.919492 2.741595 2.168124 1.093890 2.155003 36 H 8.121482 5.739908 5.873737 4.948482 5.670682 37 H 8.602693 6.557153 6.819689 6.309594 7.042940 38 H 10.072300 8.348289 8.559047 8.273623 8.858612 39 H 8.581123 7.288065 6.941269 7.071715 7.207644 40 H 6.804882 5.139567 4.623179 4.606740 4.782827 41 H 3.967102 3.815766 2.721547 3.861044 3.816140 42 H 5.525344 6.125503 5.433292 6.173159 6.064324 43 H 5.038021 5.072266 4.697020 5.094321 5.353673 44 H 2.734473 1.091648 2.187360 2.820471 4.229288 45 H 3.303462 1.091639 2.176962 2.726911 4.170089 46 H 6.042056 4.213962 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171984 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300164 6.765642 27 C 4.871232 7.236133 6.556592 10.540031 7.376694 28 C 6.125651 8.527965 7.909055 11.876574 8.756628 29 C 6.573433 8.982763 8.551637 12.922252 9.550057 30 C 5.866977 8.208798 7.960309 12.737007 9.094015 31 C 4.524784 6.846643 6.606911 11.493845 7.764302 32 H 6.732514 7.888362 6.999163 8.828268 7.084303 33 H 5.726784 7.628277 7.211463 11.266657 8.067329 34 H 2.451104 4.200380 3.185383 7.108880 3.792865 35 H 2.118398 4.258544 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740230 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280205 9.778162 6.913794 42 H 7.638219 10.049855 9.628576 13.940958 10.620975 43 H 6.510791 8.766362 8.659658 13.628461 9.868004 44 H 3.388298 5.143700 5.011403 9.887131 6.131578 45 H 2.546026 3.913081 3.528338 8.131803 4.476687 46 H 2.764296 4.797990 4.187318 8.566610 5.081692 47 H 2.690423 4.481698 4.391619 9.421609 5.574940 48 H 3.434131 5.704592 5.400960 10.235584 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037593 9.080598 9.038035 7.930066 6.717726 27 C 8.707722 9.617746 9.376163 8.155206 7.068190 28 C 10.090591 11.001334 10.736285 9.493946 8.430757 29 C 10.847247 11.857693 11.719388 10.531998 9.387519 30 C 10.325622 11.435614 11.459813 10.366933 9.134060 31 C 8.970770 10.104162 10.188848 9.147713 7.883556 32 H 7.856355 8.302399 8.032871 7.270412 6.765261 33 H 9.090408 10.050061 10.099616 9.188403 8.134012 34 H 5.120945 6.012343 5.856928 4.738838 3.549834 35 H 6.800446 8.070159 8.399507 7.541862 6.166783 36 H 2.929411 4.249297 5.271604 5.283640 4.287650 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262531 9.057897 8.684973 7.412170 6.426453 42 H 11.924947 12.924538 12.757690 11.549910 10.427116 43 H 11.052800 12.215037 12.322643 11.275973 10.010503 44 H 7.097345 8.255513 8.567671 7.788498 6.551795 45 H 5.418689 6.521393 6.821675 6.100867 4.908246 46 H 6.437712 7.422969 7.300831 6.143225 4.914342 47 H 6.771940 7.925516 8.078723 7.113222 5.803300 48 H 7.827885 8.929388 8.929057 7.816110 6.534951 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638963 6.474509 7.246087 7.254669 33 H 3.121883 3.604819 4.014638 4.035513 3.598845 34 H 3.194433 3.608131 4.993255 5.875258 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295112 8.312033 9.598532 10.022270 9.203341 37 H 8.338216 9.149167 10.518450 11.160986 10.515022 38 H 10.059374 10.641798 12.027388 12.854193 12.386076 39 H 8.155164 8.195961 9.481305 10.612258 10.588803 40 H 5.896997 6.131484 7.471941 8.478048 8.316518 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910843 4.965858 4.034614 45 H 3.459108 4.487516 5.711461 6.131350 5.425714 46 H 3.320584 3.653291 4.737909 5.443985 5.226282 47 H 4.006247 4.726047 5.640881 5.962965 5.409420 48 H 2.663621 3.188242 3.928235 4.239076 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506815 0.000000 33 H 3.109036 4.159219 0.000000 34 H 4.433170 4.951921 4.910494 0.000000 35 H 2.824020 7.117039 4.795805 3.492952 0.000000 36 H 7.843568 8.688677 8.556265 5.241773 5.201964 37 H 9.137481 8.315081 9.275424 5.649698 6.813026 38 H 11.038941 9.057763 10.896019 7.036244 8.940052 39 H 9.446153 7.324243 9.455396 5.024253 8.080821 40 H 7.124817 6.403557 7.536335 2.762082 5.623166 41 H 3.368415 5.283111 4.149028 3.165930 4.518271 42 H 3.389596 8.032550 4.802501 6.928983 6.056089 43 H 2.135099 8.047858 4.125995 6.554352 4.566537 44 H 2.794042 5.150831 2.702173 3.633598 2.572181 45 H 4.099031 4.582080 3.798093 2.546473 3.019070 46 H 4.247930 7.379909 6.214280 2.662281 3.061599 47 H 4.429267 8.570765 6.827300 3.900315 2.516915 48 H 3.068387 7.874462 5.718096 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309160 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815021 10.103616 7.350906 5.444930 42 H 11.085364 12.244296 13.926225 11.589045 9.497615 43 H 9.711225 11.158569 13.134054 11.550449 9.235044 44 H 6.035330 7.109088 9.065084 8.302756 6.104972 45 H 4.819067 5.519167 7.341709 6.673110 4.592435 46 H 5.809596 6.874464 8.449164 6.369743 4.033460 47 H 5.372394 6.959685 8.856040 7.531681 5.145073 48 H 6.701138 8.108010 9.919665 8.081807 5.695766 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965285 4.514084 0.000000 45 H 4.563384 7.190071 6.074725 1.773867 0.000000 46 H 3.492368 6.400428 6.061849 4.762900 4.395575 47 H 4.894386 6.878349 5.989845 4.918712 4.817702 48 H 3.550523 5.137172 4.551640 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212917909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 960. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3161 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 960. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 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 -0.000000103 -0.000001046 -0.000000823 2 9 0.000000002 -0.000000217 -0.000000138 3 9 0.000000949 0.000001383 0.000000566 4 8 0.000000168 0.000000236 0.000000288 5 7 -0.000000256 -0.000000099 0.000000027 6 7 -0.000000914 0.000000722 0.000001371 7 7 -0.000000910 0.000000460 0.000000808 8 7 0.000000182 -0.000000351 -0.000000287 9 7 -0.000000174 -0.000000068 0.000000126 10 6 -0.000000904 0.000000548 0.000000882 11 6 -0.000000871 0.000001199 0.000001294 12 6 -0.000000455 -0.000000235 0.000000122 13 6 0.000000088 0.000000081 0.000000022 14 6 0.000000279 -0.000000243 -0.000000361 15 6 0.000000813 -0.000000141 -0.000000613 16 6 0.000000024 -0.000000517 -0.000000549 17 6 -0.000000230 -0.000001058 -0.000000703 18 6 -0.000000171 -0.000000706 -0.000000497 19 6 -0.000000499 -0.000000179 -0.000000228 20 6 -0.000000156 -0.000000537 -0.000000345 21 6 -0.000000411 -0.000000840 -0.000000344 22 6 -0.000000309 -0.000000739 -0.000000332 23 6 -0.000000151 -0.000000277 -0.000000122 24 6 0.000000055 -0.000000055 0.000000030 25 6 0.000000233 -0.000000234 -0.000000145 26 6 0.000000246 0.000000391 0.000000104 27 6 0.000000598 0.000000747 0.000000219 28 6 0.000000682 0.000000974 0.000000419 29 6 0.000000607 0.000000857 0.000000305 30 6 0.000000422 0.000000409 0.000000049 31 6 0.000000149 0.000000157 0.000000045 32 1 -0.000001023 0.000000826 0.000001275 33 1 -0.000000616 0.000000435 0.000000785 34 1 0.000000191 0.000000227 -0.000000014 35 1 0.000000171 -0.000000497 -0.000000475 36 1 -0.000000334 -0.000001348 -0.000000870 37 1 -0.000000612 -0.000001092 -0.000000558 38 1 -0.000000667 -0.000000887 -0.000000390 39 1 0.000000219 0.000000268 0.000000058 40 1 0.000000289 0.000000050 -0.000000165 41 1 0.000000599 0.000000903 0.000000356 42 1 0.000000754 0.000001008 0.000000385 43 1 0.000000306 0.000000266 0.000000046 44 1 -0.000000497 -0.000000229 0.000000099 45 1 -0.000000557 -0.000000245 0.000000141 46 1 0.000000926 0.000000055 -0.000000471 47 1 0.000000918 -0.000000391 -0.000000857 48 1 0.000000947 0.000000028 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000066 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -4.41D-11 DEPred=-1.57D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.06780063D-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= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.299011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972968 6.685673 2 9 0 -2.018491 10.802723 2.800187 3 9 0 2.366580 9.395225 -0.054844 4 8 0 1.083378 8.432580 4.455566 5 7 0 1.115328 11.190451 5.099054 6 7 0 2.097012 10.918156 5.982103 7 7 0 2.730045 12.575647 4.579136 8 7 0 -0.484681 7.382118 6.489045 9 7 0 3.758510 4.215863 11.982159 10 6 0 3.039206 11.773541 5.629296 11 6 0 1.511141 12.175294 4.271207 12 6 0 -0.112708 10.433345 5.106644 13 6 0 -0.057032 9.194294 4.172750 14 6 0 -1.349036 8.335051 4.371636 15 6 0 -1.352168 7.108863 3.451823 16 6 0 -1.469123 7.889807 5.802128 17 6 0 -2.181892 7.279906 8.045554 18 6 0 -0.861539 7.036548 7.767929 19 6 0 2.977799 4.698286 11.269391 20 6 0 0.125557 6.445499 8.681323 21 6 0 -0.111888 6.374205 10.061049 22 6 0 0.817392 5.800598 10.912232 23 6 0 2.015281 5.290111 10.393830 24 6 0 2.267850 5.364694 9.018325 25 6 0 1.329315 5.937619 8.175086 26 6 0 0.056488 9.651384 2.723854 27 6 0 1.173933 9.306750 1.963452 28 6 0 1.281484 9.742307 0.651787 29 6 0 0.308412 10.522356 0.047123 30 6 0 -0.810994 10.873872 0.793771 31 6 0 -0.916156 10.437337 2.103753 32 1 0 3.982961 11.823865 6.155268 33 1 0 0.886132 12.564633 3.479448 34 1 0 0.931540 8.013624 5.323169 35 1 0 -2.212458 8.963223 4.133943 36 1 0 -2.731943 7.071863 8.951964 37 1 0 -1.023997 6.787146 10.479761 38 1 0 0.627659 5.752048 11.979100 39 1 0 3.196180 4.971115 8.618304 40 1 0 1.519927 5.990304 7.109033 41 1 0 1.954617 8.701585 2.407152 42 1 0 0.428277 10.844597 -0.981048 43 1 0 -1.604696 11.481726 0.373490 44 1 0 -0.937384 11.088952 4.820664 45 1 0 -0.265814 10.108328 6.137468 46 1 0 -0.463402 6.500617 3.634180 47 1 0 -2.239512 6.496779 3.633173 48 1 0 -1.354673 7.415211 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898397 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641966 4.240219 4.787181 0.000000 5 N 5.430681 3.905886 5.599209 2.832128 0.000000 6 N 5.895798 5.203391 6.231912 3.088018 1.348193 7 N 7.617016 5.371826 5.632137 4.460021 2.190068 8 N 2.554162 5.259352 7.416520 2.774403 4.358383 9 N 9.345094 12.691299 13.177735 9.032531 10.149306 10 C 7.181366 5.875938 6.198247 4.045358 2.079052 11 C 6.595160 4.062776 5.212991 3.771588 1.346074 12 C 4.082150 3.014663 5.819409 2.420245 1.442685 13 C 4.030376 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714201 3.809622 5.599397 2.948154 5.045916 16 C 1.736538 4.218831 7.161216 2.936510 4.250641 17 C 1.714008 6.320666 9.527834 4.987851 5.903040 18 C 2.541483 6.340432 8.785209 4.086973 5.318440 19 C 8.186116 11.573870 12.274898 7.997623 9.148227 20 C 3.980877 7.626933 9.489135 4.766858 6.027178 21 C 4.697982 8.715906 10.844384 6.089910 7.023081 22 C 6.071661 9.943277 11.644659 6.977579 7.932989 23 C 6.761597 10.213894 11.231659 6.782811 7.978632 24 C 6.292320 9.306456 9.928611 5.624381 7.115366 25 C 4.977391 7.985398 8.986807 4.485548 6.090977 26 C 5.255756 2.374225 3.622611 2.353469 3.021828 27 C 6.417351 3.623484 2.346008 2.642538 3.658383 28 C 7.585747 4.077983 1.340607 4.027825 4.680055 29 C 7.827121 3.615584 2.348804 4.939849 5.159406 30 C 6.910542 2.342822 3.606040 4.791377 4.727198 31 C 5.590317 1.354131 4.064713 3.680790 3.696747 32 H 7.958646 6.951024 6.861230 4.774661 3.120917 33 H 6.794823 3.464470 4.972735 4.250362 2.136359 34 H 4.125038 4.779874 5.735084 0.975353 3.190021 35 H 2.837851 2.280414 6.220945 3.353738 4.118998 36 H 2.449671 7.229985 10.607334 6.051927 6.827091 37 H 4.422245 8.722943 11.369961 6.590858 7.274463 38 H 6.770293 10.805733 12.693006 7.999781 8.783455 39 H 7.118044 9.749407 9.771617 5.811545 7.442795 40 H 4.918923 7.365184 7.976931 3.632653 5.589744 41 H 6.558010 4.511634 2.590806 2.242192 3.761010 42 H 8.860999 4.504017 2.591438 5.983625 6.128564 43 H 7.348244 2.553650 4.506439 5.760762 5.460250 44 H 4.157615 2.309339 6.128252 3.357542 2.073989 45 H 3.482596 3.832950 6.766295 2.730795 2.038835 46 H 4.209664 4.649943 5.476902 2.607621 5.160697 47 H 3.466777 4.391341 6.574081 3.932588 5.952673 48 H 4.608277 3.474730 4.879401 3.345545 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407459 6.399606 0.000000 9 N 9.147785 11.213763 7.629164 0.000000 10 C 1.320563 1.357126 5.695748 9.899230 0.000000 11 C 2.202455 1.319406 5.645940 11.307607 2.083457 12 C 2.425765 3.598468 3.370368 10.045701 3.464658 13 C 3.299297 4.400739 2.971882 10.016486 4.284942 14 C 4.597965 5.887667 2.477622 10.048622 5.715032 15 C 5.727990 6.915275 3.170476 10.356404 6.766445 16 C 4.681945 6.409822 1.303353 8.889252 5.953007 17 C 5.983620 8.011745 2.305145 7.757164 7.300063 18 C 5.197025 7.331405 1.377311 6.860091 6.498358 19 C 8.210845 10.337974 6.484090 1.162016 9.048407 20 C 5.583645 7.822405 2.460840 5.391209 6.796489 21 C 6.493422 8.751334 3.730157 4.830019 7.663071 22 C 7.220318 9.469300 4.874544 3.508034 8.277796 23 C 7.151566 9.348828 5.086615 2.591456 8.110738 24 C 6.331569 8.480440 4.247786 3.510868 7.290667 25 C 5.495842 7.678302 2.867036 4.833139 6.592629 26 C 4.047794 4.375076 4.429344 11.356323 4.673515 27 C 4.426992 4.466427 5.190010 11.531334 4.796114 28 C 5.519056 5.054722 6.539374 12.847357 5.656067 29 C 6.211259 5.533485 7.210301 13.932699 6.339034 30 C 5.947878 5.455638 6.688420 13.798169 6.246258 31 C 4.934771 4.898436 5.362025 12.575458 5.464410 32 H 2.099309 2.149225 6.308752 9.585652 1.081598 33 H 3.231161 2.146963 6.147785 12.257594 3.143788 34 H 3.198254 4.959865 1.940038 8.170489 4.321220 35 H 5.080255 6.138090 3.321387 10.944605 6.141168 36 H 6.850755 8.902055 3.348495 7.711342 8.151813 37 H 6.858197 9.078379 4.070709 5.633921 8.056102 38 H 8.050568 10.283045 5.833964 3.487420 9.077111 39 H 6.597350 8.623287 4.888294 3.493156 7.431810 40 H 5.087899 7.157619 2.517932 5.648651 6.159842 41 H 4.208770 4.508565 4.934878 10.726439 4.582080 42 H 7.160696 6.261814 8.283993 14.935706 7.167743 43 H 6.743649 6.137924 7.447230 14.707751 7.019578 44 H 3.253563 3.964674 4.090116 10.980791 4.115315 45 H 2.502580 4.182253 2.757486 9.223705 3.735550 46 H 5.619886 6.927990 2.987934 9.629818 6.637204 47 H 6.623555 7.908475 3.466880 10.530166 7.726162 48 H 6.082403 6.931892 4.177890 11.320033 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200626 4.781516 4.814408 3.912116 4.671195 18 C 6.653073 4.379659 4.269474 3.668592 4.344505 19 C 10.345593 8.967808 8.932334 8.917768 9.256017 20 C 7.362032 5.360785 5.283601 4.931353 5.474614 21 C 8.355185 6.404900 6.529010 6.143685 6.764605 22 C 9.231535 7.485471 7.596209 7.341407 7.878848 23 C 9.227481 7.676948 7.631445 7.540365 7.927107 24 C 8.336186 6.830778 6.599280 6.595195 6.865318 25 C 7.360837 5.630836 5.342900 5.233305 5.556202 26 C 3.298550 2.513518 1.523521 2.534446 2.996442 27 C 3.697024 3.578312 2.531584 3.620625 3.664307 28 C 4.367193 4.718798 3.806458 4.768363 4.659544 29 C 4.692723 5.077796 4.349494 5.121801 5.099161 30 C 4.379335 4.391188 3.847979 4.419979 4.640409 31 C 3.689190 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212155 6.616900 7.616001 33 H 1.081251 2.861440 3.567830 4.866348 5.897133 34 H 4.331519 2.644312 1.922165 2.491939 3.088017 35 H 4.919495 2.741597 2.168124 1.093890 2.155003 36 H 8.121469 5.739899 5.873734 4.948483 5.670688 37 H 8.602628 6.557104 6.819661 6.309585 7.042948 38 H 10.072251 8.348254 8.559028 8.273617 8.858618 39 H 8.581189 7.288103 6.941295 7.071722 7.207632 40 H 6.804956 5.139617 4.623213 4.606748 4.782811 41 H 3.967118 3.815767 2.721549 3.861045 3.816140 42 H 5.525354 6.125503 5.433292 6.173159 6.064325 43 H 5.038023 5.072265 4.697019 5.094320 5.353675 44 H 2.734468 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042068 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861906 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229199 0.000000 21 C 4.719909 3.027776 2.501814 3.716848 1.401822 22 C 5.975459 4.404759 3.772668 2.451532 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941105 3.761869 2.452636 2.423041 25 C 4.156107 3.761262 2.484605 3.718624 1.401161 26 C 3.860882 6.241373 5.755244 10.300167 6.765642 27 C 4.871233 7.236134 6.556593 10.540036 7.376696 28 C 6.125652 8.527965 7.909056 11.876580 8.756630 29 C 6.573433 8.982761 8.551636 12.922256 9.550058 30 C 5.866976 8.208794 7.960306 12.737009 9.094014 31 C 4.524782 6.846638 6.606908 11.493846 7.764301 32 H 6.732514 7.888356 6.999161 8.828277 7.084303 33 H 5.726784 7.628265 7.211459 11.266663 8.067328 34 H 2.451105 4.200379 3.185382 7.108881 3.792865 35 H 2.118397 4.258543 4.329308 9.800156 5.699466 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826412 2.740237 2.728118 4.582709 2.161614 38 H 6.864510 5.069587 4.647753 2.671565 3.407097 39 H 6.181802 5.880665 4.631872 2.674020 3.406832 40 H 3.774988 4.030336 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778169 6.913799 42 H 7.638219 10.049854 9.628575 13.940963 10.620976 43 H 6.510788 8.766357 8.659654 13.628462 9.868002 44 H 3.388295 5.143690 5.011397 9.887130 6.131573 45 H 2.546024 3.913070 3.528331 8.131802 4.476683 46 H 2.764294 4.797992 4.187317 8.566604 5.081690 47 H 2.690426 4.481709 4.391624 9.421609 5.574944 48 H 3.434131 5.704597 5.400960 10.235579 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037579 9.080587 9.038036 7.930082 6.717743 27 C 8.707711 9.617738 9.376168 8.155225 7.068209 28 C 10.090580 11.001326 10.736289 9.493965 8.430775 29 C 10.847235 11.857683 11.719391 10.532015 9.387536 30 C 10.325608 11.435602 11.459814 10.366947 9.134075 31 C 8.970755 10.104149 10.188848 9.147726 7.883570 32 H 7.856316 8.302365 8.032877 7.270460 6.765308 33 H 9.090374 10.050033 10.099620 9.188439 8.134048 34 H 5.120932 6.012332 5.856929 4.738853 3.549853 35 H 6.800440 8.070154 8.399507 7.541867 6.166788 36 H 2.929417 4.249300 5.271599 5.283631 4.287641 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262523 9.057891 8.684979 7.412190 6.426475 42 H 11.924935 12.924529 12.757693 11.549927 10.427133 43 H 11.052784 12.215024 12.322643 11.275986 10.010517 44 H 7.097317 8.255491 8.567670 7.788518 6.551817 45 H 5.418658 6.521368 6.821673 6.100889 4.908272 46 H 6.437716 7.422971 7.300826 6.143214 4.914329 47 H 6.771956 7.925530 8.078724 7.113212 5.803288 48 H 7.827888 8.929389 8.929053 7.816103 6.534943 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649024 5.638956 6.474502 7.246080 7.254664 33 H 3.121898 3.604840 4.014660 4.035531 3.598857 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203337 37 H 8.338189 9.149144 10.518427 11.160961 10.514994 38 H 10.059355 10.641782 12.027372 12.854176 12.386056 39 H 8.155190 8.195991 9.481336 10.612287 10.588829 40 H 5.897029 6.131519 7.471974 8.478079 8.316547 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320589 3.653298 4.737916 5.443993 5.226289 47 H 4.006246 4.726047 5.640880 5.962964 5.409418 48 H 2.663620 3.188238 3.928232 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109046 4.159219 0.000000 34 H 4.433170 4.951919 4.910504 0.000000 35 H 2.824019 7.117039 4.795808 3.492953 0.000000 36 H 7.843563 8.688669 8.556250 5.241772 5.201964 37 H 9.137452 8.315011 9.275362 5.649674 6.813014 38 H 11.038921 9.057705 10.895972 7.036227 8.940045 39 H 9.446177 7.324326 9.455457 5.024278 8.080828 40 H 7.124845 6.403642 7.536403 2.762124 5.623175 41 H 3.368415 5.283104 4.149050 3.165933 4.518271 42 H 3.389596 8.032544 4.802518 6.928985 6.056087 43 H 2.135099 8.047853 4.126002 6.554353 4.566535 44 H 2.794040 5.150832 2.702167 3.633597 2.572182 45 H 4.099030 4.582082 3.798089 2.546473 3.019073 46 H 4.247935 7.379905 6.214296 2.662281 3.061599 47 H 4.429265 8.570763 6.827308 3.900317 2.516912 48 H 3.068389 7.874453 5.718108 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309179 0.000000 38 H 4.710880 2.459149 0.000000 39 H 6.298184 4.957104 4.301407 0.000000 40 H 4.758631 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815001 10.103602 7.350939 5.444969 42 H 11.085362 12.244271 13.926207 11.589074 9.497645 43 H 9.711220 11.158540 13.134032 11.550473 9.235070 44 H 6.035320 7.109038 9.065049 8.302792 6.105016 45 H 4.819056 5.519113 7.341671 6.673148 4.592486 46 H 5.809598 6.874471 8.449170 6.369727 4.033437 47 H 5.372406 6.959709 8.856059 7.531662 5.145046 48 H 6.701144 8.108015 9.919669 8.081796 5.695753 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514082 0.000000 45 H 4.563387 7.190072 6.074724 1.773867 0.000000 46 H 3.492374 6.400436 6.061856 4.762900 4.395574 47 H 4.894386 6.878347 5.989843 4.918711 4.817703 48 H 3.550517 5.137172 4.551643 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211056093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1402 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000136 -0.000001073 -0.000000733 2 9 -0.000000073 -0.000000209 -0.000000171 3 9 0.000000958 0.000001373 0.000000555 4 8 0.000000303 0.000000475 0.000000005 5 7 -0.000001106 0.000000729 0.000001269 6 7 -0.000000530 -0.000000027 -0.000000062 7 7 -0.000000842 0.000001202 0.000001569 8 7 -0.000000043 -0.000000375 -0.000000476 9 7 -0.000000353 -0.000000127 0.000000005 10 6 -0.000000871 0.000000820 0.000001301 11 6 -0.000000501 -0.000000457 0.000000200 12 6 -0.000000398 0.000000156 0.000000304 13 6 0.000000112 0.000000141 -0.000000007 14 6 0.000000284 -0.000000307 -0.000000412 15 6 0.000000796 -0.000000130 -0.000000536 16 6 0.000000232 -0.000000578 -0.000000360 17 6 -0.000000283 -0.000001062 -0.000000730 18 6 -0.000000013 -0.000000597 -0.000000539 19 6 0.000000021 -0.000000173 0.000000155 20 6 -0.000000117 -0.000000571 -0.000000339 21 6 -0.000000422 -0.000000809 -0.000000481 22 6 -0.000000553 -0.000000693 -0.000000314 23 6 -0.000000238 -0.000000372 -0.000000084 24 6 0.000000103 -0.000000022 -0.000000138 25 6 -0.000000029 -0.000000061 -0.000000272 26 6 0.000000328 0.000000300 0.000000117 27 6 0.000000439 0.000000775 0.000000414 28 6 0.000000713 0.000001004 0.000000363 29 6 0.000000650 0.000000784 0.000000293 30 6 0.000000327 0.000000411 0.000000198 31 6 0.000000325 0.000000188 0.000000023 32 1 -0.000001012 0.000000891 0.000001291 33 1 -0.000000679 0.000000467 0.000000663 34 1 0.000000148 0.000000124 0.000000102 35 1 0.000000160 -0.000000439 -0.000000478 36 1 -0.000000390 -0.000001338 -0.000000881 37 1 -0.000000607 -0.000001162 -0.000000564 38 1 -0.000000655 -0.000000951 -0.000000348 39 1 0.000000310 0.000000272 0.000000065 40 1 0.000000335 0.000000072 -0.000000100 41 1 0.000000611 0.000000883 0.000000389 42 1 0.000000771 0.000001015 0.000000362 43 1 0.000000300 0.000000275 0.000000030 44 1 -0.000000586 -0.000000250 0.000000153 45 1 -0.000000564 -0.000000272 0.000000071 46 1 0.000000909 0.000000091 -0.000000491 47 1 0.000000930 -0.000000409 -0.000000862 48 1 0.000000938 0.000000014 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001569 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000082 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= 2.14D-11 DEPred=-2.30D-11 R=-9.30D-01 Trust test=-9.30D-01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.66665347D-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= 2.41177673D-03 Quartic linear search produced a step of -0.73810. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 -0.00000 0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 -0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 0.00000 1.84315 R7 2.54772 -0.00000 -0.00000 0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 -0.00000 0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 0.00000 2.06292 R20 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R21 2.95616 0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 -0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 -0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 -0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 0.00000 -0.00000 1.91397 A4 2.10642 0.00000 -0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 -0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 0.00000 1.92709 A19 1.91285 0.00000 -0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 0.00000 1.92806 A29 1.88479 0.00000 -0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 -0.00000 0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 -0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 -0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 -0.00000 0.00000 -0.00000 1.89058 A39 1.98202 0.00000 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2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 -0.00000 0.00000 -0.00000 2.09116 A62 2.10045 0.00000 -0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 -0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 -0.00000 0.00000 2.07604 A74 2.13548 -0.00000 -0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 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-0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 0.00000 3.13848 D122 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.364711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972974 6.685679 2 9 0 -2.018490 10.802728 2.800185 3 9 0 2.366576 9.395211 -0.054845 4 8 0 1.083374 8.432579 4.455567 5 7 0 1.115334 11.190449 5.099051 6 7 0 2.097014 10.918154 5.982104 7 7 0 2.730061 12.575633 4.579128 8 7 0 -0.484684 7.382123 6.489048 9 7 0 3.758516 4.215866 11.982155 10 6 0 3.039214 11.773533 5.629295 11 6 0 1.511157 12.175281 4.271195 12 6 0 -0.112705 10.433348 5.106642 13 6 0 -0.057034 9.194295 4.172751 14 6 0 -1.349041 8.335057 4.371640 15 6 0 -1.352180 7.108869 3.451828 16 6 0 -1.469126 7.889814 5.802132 17 6 0 -2.181894 7.279911 8.045558 18 6 0 -0.861541 7.036552 7.767933 19 6 0 2.977804 4.698290 11.269388 20 6 0 0.125556 6.445501 8.681325 21 6 0 -0.111908 6.374162 10.061045 22 6 0 0.817374 5.800556 10.912226 23 6 0 2.015284 5.290114 10.393829 24 6 0 2.267871 5.364741 9.018329 25 6 0 1.329334 5.937665 8.175092 26 6 0 0.056485 9.651383 2.723854 27 6 0 1.173930 9.306744 1.963452 28 6 0 1.281481 9.742298 0.651786 29 6 0 0.308411 10.522348 0.047121 30 6 0 -0.810994 10.873869 0.793769 31 6 0 -0.916156 10.437337 2.103752 32 1 0 3.982967 11.823857 6.155271 33 1 0 0.886153 12.564616 3.479431 34 1 0 0.931535 8.013624 5.323170 35 1 0 -2.212461 8.963233 4.133949 36 1 0 -2.731946 7.071871 8.951969 37 1 0 -1.024035 6.787065 10.479756 38 1 0 0.627625 5.751970 11.979090 39 1 0 3.196218 4.971198 8.618312 40 1 0 1.519961 5.990384 7.109043 41 1 0 1.954611 8.701578 2.407153 42 1 0 0.428277 10.844587 -0.981051 43 1 0 -1.604694 11.481724 0.373487 44 1 0 -0.937379 11.088958 4.820662 45 1 0 -0.265812 10.108334 6.137467 46 1 0 -0.463412 6.500623 3.634178 47 1 0 -2.239522 6.496785 3.633186 48 1 0 -1.354693 7.415216 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898402 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430685 3.905889 5.599208 2.832126 0.000000 6 N 5.895798 5.203394 6.231916 3.088020 1.348193 7 N 7.617020 5.371831 5.632131 4.460015 2.190068 8 N 2.554162 5.259354 7.416518 2.774403 4.358382 9 N 9.345096 12.691300 13.177726 9.032529 10.149302 10 C 7.181368 5.875942 6.198250 4.045358 2.079053 11 C 6.595166 4.062780 5.212979 3.771579 1.346074 12 C 4.082155 3.014664 5.819408 2.420244 1.442685 13 C 4.030378 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714198 3.809620 5.599398 2.948156 5.045916 16 C 1.736538 4.218833 7.161216 2.936510 4.250641 17 C 1.714008 6.320671 9.527833 4.987851 5.903044 18 C 2.541483 6.340436 8.785207 4.086974 5.318442 19 C 8.186118 11.573872 12.274890 7.997620 9.148223 20 C 3.980877 7.626937 9.489132 4.766857 6.027178 21 C 4.697982 8.715924 10.844393 6.089923 7.023114 22 C 6.071661 9.943292 11.644665 6.977589 7.933015 23 C 6.761599 10.213896 11.231652 6.782809 7.978630 24 C 6.292323 9.306444 9.928591 5.624363 7.115332 25 C 4.977393 7.985386 8.986788 4.485528 6.090941 26 C 5.255758 2.374225 3.622611 2.353468 3.021828 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585748 4.077983 1.340607 4.027823 4.680055 29 C 7.827123 3.615584 2.348804 4.939848 5.159407 30 C 6.910545 2.342822 3.606040 4.791376 4.727199 31 C 5.590321 1.354131 4.064713 3.680789 3.696749 32 H 7.958646 6.951028 6.861238 4.774662 3.120917 33 H 6.794832 3.464474 4.972714 4.250349 2.136359 34 H 4.125037 4.779874 5.735082 0.975353 3.190020 35 H 2.837852 2.280415 6.220947 3.353738 4.118996 36 H 2.449669 7.229990 10.607333 6.051927 6.827094 37 H 4.422244 8.722975 11.369982 6.590884 7.274522 38 H 6.770292 10.805756 12.693020 7.999798 8.783498 39 H 7.118047 9.749385 9.771584 5.811516 7.442739 40 H 4.918928 7.365158 7.976898 3.632611 5.589675 41 H 6.558009 4.511634 2.590806 2.242190 3.761008 42 H 8.861001 4.504017 2.591438 5.983623 6.128565 43 H 7.348249 2.553650 4.506439 5.760762 5.460252 44 H 4.157621 2.309341 6.128252 3.357542 2.073989 45 H 3.482600 3.832951 6.766294 2.730795 2.038834 46 H 4.209666 4.649937 5.476893 2.607620 5.160693 47 H 3.466771 4.391343 6.574084 3.932588 5.952672 48 H 4.608272 3.474725 4.879409 3.345553 5.255735 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407457 6.399603 0.000000 9 N 9.147779 11.213752 7.629164 0.000000 10 C 1.320563 1.357126 5.695745 9.899220 0.000000 11 C 2.202454 1.319406 5.645938 11.307599 2.083457 12 C 2.425764 3.598468 3.370369 10.045701 3.464658 13 C 3.299299 4.400736 2.971883 10.016485 4.284943 14 C 4.597965 5.887666 2.477622 10.048622 5.715032 15 C 5.727992 6.915273 3.170477 10.356406 6.766446 16 C 4.681943 6.409821 1.303353 8.889253 5.953006 17 C 5.983621 8.011748 2.305145 7.757166 7.300064 18 C 5.197025 7.331405 1.377311 6.860092 6.498358 19 C 8.210839 10.337963 6.484091 1.162016 9.048397 20 C 5.583643 7.822403 2.460840 5.391210 6.796486 21 C 6.493456 8.751368 3.730162 4.830019 7.663106 22 C 7.220346 9.469328 4.874548 3.508034 8.277825 23 C 7.151562 9.348820 5.086615 2.591456 8.110730 24 C 6.331528 8.480394 4.247782 3.510868 7.290620 25 C 5.495799 7.678256 2.867031 4.833140 6.592581 26 C 4.047797 4.375075 4.429344 11.356320 4.673519 27 C 4.426996 4.466423 5.190008 11.531328 4.796117 28 C 5.519060 5.054719 6.539373 12.847350 5.656071 29 C 6.211263 5.533484 7.210301 13.932694 6.339039 30 C 5.947881 5.455640 6.688420 13.798166 6.246263 31 C 4.934775 4.898438 5.362026 12.575456 5.464415 32 H 2.099310 2.149225 6.308749 9.585639 1.081598 33 H 3.231160 2.146963 6.147782 12.257586 3.143788 34 H 3.198255 4.959861 1.940037 8.170488 4.321220 35 H 5.080253 6.138089 3.321387 10.944605 6.141167 36 H 6.850755 8.902059 3.348495 7.711347 8.151814 37 H 6.858260 9.078445 4.070718 5.633920 8.056167 38 H 8.050615 10.283095 5.833969 3.487420 9.077162 39 H 6.597282 8.623210 4.888288 3.493157 7.431732 40 H 5.087819 7.157536 2.517923 5.648651 6.159756 41 H 4.208773 4.508559 4.934875 10.726432 4.582082 42 H 7.160700 6.261814 8.283993 14.935700 7.167748 43 H 6.743652 6.137927 7.447231 14.707749 7.019584 44 H 3.253562 3.964676 4.090119 10.980792 4.115315 45 H 2.502578 4.182253 2.757487 9.223706 3.735548 46 H 5.619886 6.927982 2.987939 9.629824 6.637203 47 H 6.623555 7.908474 3.466876 10.530163 7.726162 48 H 6.082409 6.931895 4.177892 11.320038 6.979333 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965325 2.520032 1.502987 2.479412 17 C 7.200631 4.781520 4.814409 3.912116 4.671193 18 C 6.653075 4.379663 4.269475 3.668593 4.344504 19 C 10.345586 8.967808 8.932332 8.917768 9.256019 20 C 7.362032 5.360789 5.283602 4.931353 5.474614 21 C 8.355219 6.404928 6.529025 6.143691 6.764601 22 C 9.231562 7.485494 7.596222 7.341411 7.878845 23 C 9.227476 7.676949 7.631444 7.540366 7.927109 24 C 8.336147 6.830755 6.599265 6.595191 6.865325 25 C 7.360796 5.630811 5.342882 5.233300 5.556209 26 C 3.298544 2.513518 1.523521 2.534446 2.996441 27 C 3.697013 3.578311 2.531584 3.620625 3.664307 28 C 4.367182 4.718798 3.806458 4.768363 4.659544 29 C 4.692716 5.077796 4.349494 5.121802 5.099160 30 C 4.379332 4.391189 3.847979 4.419980 4.640408 31 C 3.689188 3.108521 2.562031 3.122545 3.617475 32 H 3.127792 4.450581 5.212158 6.616901 7.616004 33 H 1.081251 2.861440 3.567822 4.866344 5.897124 34 H 4.331512 2.644312 1.922164 2.491937 3.088018 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121475 5.739903 5.873735 4.948482 5.670686 37 H 8.602691 6.557153 6.819690 6.309595 7.042941 38 H 10.072298 8.348289 8.559047 8.273623 8.858612 39 H 8.581122 7.288065 6.941269 7.071714 7.207643 40 H 6.804881 5.139567 4.623178 4.606739 4.782827 41 H 3.967105 3.815766 2.721548 3.861045 3.816141 42 H 5.525347 6.125503 5.433292 6.173160 6.064324 43 H 5.038023 5.072266 4.697020 5.094321 5.353673 44 H 2.734472 1.091648 2.187360 2.820472 4.229288 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042057 4.213962 2.776882 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238158 2.825152 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229200 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451532 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755245 10.300164 6.765642 27 C 4.871232 7.236133 6.556593 10.540031 7.376694 28 C 6.125652 8.527965 7.909055 11.876574 8.756628 29 C 6.573434 8.982762 8.551637 12.922252 9.550058 30 C 5.866977 8.208797 7.960309 12.737007 9.094015 31 C 4.524784 6.846641 6.606910 11.493845 7.764302 32 H 6.732512 7.888355 6.999159 8.828264 7.084298 33 H 5.726784 7.628273 7.211462 11.266655 8.067328 34 H 2.451103 4.200378 3.185382 7.108880 3.792864 35 H 2.118397 4.258543 4.329309 9.800156 5.699467 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826420 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407097 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774983 4.030344 2.683311 4.593830 2.150249 41 H 4.889461 7.136066 6.280206 9.778162 6.913795 42 H 7.638220 10.049855 9.628576 13.940958 10.620975 43 H 6.510790 8.766361 8.659657 13.628460 9.868003 44 H 3.388298 5.143697 5.011402 9.887131 6.131578 45 H 2.546025 3.913075 3.528336 8.131803 4.476687 46 H 2.764298 4.797994 4.187321 8.566610 5.081695 47 H 2.690422 4.481701 4.391618 9.421606 5.574938 48 H 3.434131 5.704594 5.400961 10.235584 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037593 9.080598 9.038035 7.930066 6.717726 27 C 8.707722 9.617746 9.376164 8.155206 7.068190 28 C 10.090591 11.001335 10.736285 9.493946 8.430757 29 C 10.847248 11.857693 11.719388 10.531998 9.387519 30 C 10.325623 11.435614 11.459813 10.366932 9.134059 31 C 8.970770 10.104162 10.188848 9.147712 7.883555 32 H 7.856351 8.302395 8.032866 7.270408 6.765257 33 H 9.090407 10.050059 10.099615 9.188403 8.134011 34 H 5.120945 6.012342 5.856928 4.738837 3.549833 35 H 6.800446 8.070159 8.399507 7.541862 6.166782 36 H 2.929410 4.249297 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057898 8.684973 7.412170 6.426454 42 H 11.924948 12.924538 12.757690 11.549910 10.427116 43 H 11.052800 12.215037 12.322643 11.275972 10.010503 44 H 7.097346 8.255514 8.567672 7.788498 6.551795 45 H 5.418689 6.521393 6.821675 6.100868 4.908246 46 H 6.437715 7.422971 7.300832 6.143226 4.914343 47 H 6.771939 7.925515 8.078720 7.113219 5.803298 48 H 7.827886 8.929389 8.929058 7.816111 6.534952 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638963 6.474509 7.246088 7.254670 33 H 3.121886 3.604822 4.014641 4.035516 3.598848 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295111 8.312033 9.598532 10.022269 9.203340 37 H 8.338217 9.149168 10.518451 11.160987 10.515023 38 H 10.059374 10.641798 12.027388 12.854193 12.386076 39 H 8.155163 8.195960 9.481305 10.612258 10.588802 40 H 5.896996 6.131484 7.471941 8.478048 8.316518 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320582 3.653289 4.737907 5.443983 5.226281 47 H 4.006248 4.726048 5.640883 5.962968 5.409422 48 H 2.663623 3.188245 3.928238 4.239078 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951920 4.910495 0.000000 35 H 2.824020 7.117038 4.795807 3.492951 0.000000 36 H 7.843566 8.688667 8.556259 5.241772 5.201963 37 H 9.137482 8.315077 9.275423 5.649698 6.813026 38 H 11.038941 9.057759 10.896017 7.036243 8.940052 39 H 9.446152 7.324240 9.455396 5.024252 8.080820 40 H 7.124816 6.403553 7.536334 2.762081 5.623165 41 H 3.368415 5.283110 4.149030 3.165931 4.518272 42 H 3.389596 8.032551 4.802504 6.928984 6.056090 43 H 2.135099 8.047860 4.125998 6.554353 4.566537 44 H 2.794041 5.150831 2.702173 3.633598 2.572181 45 H 4.099030 4.582080 3.798092 2.546473 3.019069 46 H 4.247928 7.379906 6.214280 2.662281 3.061599 47 H 4.429268 8.570763 6.827303 3.900314 2.516915 48 H 3.068388 7.874463 5.718100 3.756730 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309157 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815022 10.103616 7.350906 5.444930 42 H 11.085363 12.244297 13.926225 11.589045 9.497615 43 H 9.711223 11.158570 13.134054 11.550448 9.235043 44 H 6.035326 7.109089 9.065085 8.302756 6.104971 45 H 4.819060 5.519167 7.341709 6.673110 4.592435 46 H 5.809601 6.874467 8.449166 6.369743 4.033461 47 H 5.372398 6.959684 8.856038 7.531677 5.145070 48 H 6.701140 8.108011 9.919666 8.081807 5.695767 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514083 0.000000 45 H 4.563385 7.190071 6.074724 1.773867 0.000000 46 H 3.492367 6.400427 6.061848 4.762899 4.395575 47 H 4.894387 6.878351 5.989847 4.918713 4.817701 48 H 3.550526 5.137174 4.551640 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213408267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= 0.000002 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000028 -0.000005 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3622 144. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2410 2234. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000071 -0.000001036 -0.000000762 2 9 -0.000000025 -0.000000214 -0.000000144 3 9 0.000000972 0.000001367 0.000000548 4 8 0.000000251 0.000000344 0.000000133 5 7 -0.000000690 0.000000356 0.000000572 6 7 -0.000000696 0.000000299 0.000000708 7 7 -0.000000959 0.000000907 0.000001316 8 7 0.000000168 -0.000000315 -0.000000346 9 7 -0.000000272 -0.000000079 0.000000054 10 6 -0.000000826 0.000000667 0.000000970 11 6 -0.000000616 0.000000330 0.000000693 12 6 -0.000000513 -0.000000054 0.000000246 13 6 0.000000107 0.000000128 -0.000000013 14 6 0.000000269 -0.000000245 -0.000000376 15 6 0.000000824 -0.000000109 -0.000000591 16 6 0.000000051 -0.000000535 -0.000000510 17 6 -0.000000293 -0.000001114 -0.000000765 18 6 -0.000000157 -0.000000647 -0.000000445 19 6 -0.000000098 -0.000000290 0.000000098 20 6 -0.000000142 -0.000000562 -0.000000323 21 6 -0.000000413 -0.000000745 -0.000000424 22 6 -0.000000519 -0.000000684 -0.000000292 23 6 -0.000000256 -0.000000279 -0.000000146 24 6 0.000000114 -0.000000037 -0.000000149 25 6 0.000000052 -0.000000206 -0.000000233 26 6 0.000000268 0.000000368 0.000000121 27 6 0.000000529 0.000000762 0.000000291 28 6 0.000000669 0.000000988 0.000000434 29 6 0.000000635 0.000000821 0.000000288 30 6 0.000000383 0.000000414 0.000000103 31 6 0.000000225 0.000000161 0.000000064 32 1 -0.000001031 0.000000856 0.000001288 33 1 -0.000000643 0.000000438 0.000000737 34 1 0.000000182 0.000000163 0.000000068 35 1 0.000000146 -0.000000489 -0.000000480 36 1 -0.000000341 -0.000001357 -0.000000904 37 1 -0.000000590 -0.000001122 -0.000000563 38 1 -0.000000652 -0.000000920 -0.000000343 39 1 0.000000289 0.000000250 0.000000058 40 1 0.000000315 0.000000067 -0.000000150 41 1 0.000000610 0.000000889 0.000000364 42 1 0.000000756 0.000001008 0.000000375 43 1 0.000000302 0.000000270 0.000000041 44 1 -0.000000539 -0.000000242 0.000000107 45 1 -0.000000570 -0.000000258 0.000000130 46 1 0.000000924 0.000000049 -0.000000459 47 1 0.000000912 -0.000000392 -0.000000867 48 1 0.000000955 0.000000027 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001367 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000028 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= -3.00D-11 DEPred=-2.36D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.81968450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87256 -0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10432 -0.00000 0.00000 -0.00000 -0.00000 -3.10432 D13 0.04525 0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58356 0.00000 0.00000 0.00001 0.00001 -1.58356 D15 2.55361 0.00000 0.00000 0.00001 0.00001 2.55361 D16 0.51160 0.00000 0.00000 0.00001 0.00001 0.51161 D17 1.51154 0.00000 0.00000 0.00001 0.00001 1.51155 D18 -0.63447 0.00000 0.00000 0.00001 0.00001 -0.63447 D19 -2.67648 0.00000 0.00000 0.00001 0.00001 -2.67647 D20 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 0.00000 0.00000 0.00415 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01294 0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D30 0.90108 0.00000 0.00000 0.00000 0.00000 0.90108 D31 3.01984 0.00000 0.00000 0.00000 0.00000 3.01985 D32 -1.15020 -0.00000 0.00000 0.00000 0.00000 -1.15020 D33 3.03379 -0.00000 0.00000 0.00000 0.00000 3.03379 D34 -1.13063 0.00000 0.00000 0.00000 0.00000 -1.13063 D35 0.98251 -0.00000 0.00000 0.00000 0.00000 0.98251 D36 -1.16052 0.00000 0.00000 0.00000 0.00000 -1.16052 D37 0.95825 0.00000 0.00000 0.00000 0.00000 0.95825 D38 3.07139 0.00000 0.00000 0.00000 0.00000 3.07139 D39 -1.04338 0.00000 0.00000 0.00000 0.00000 -1.04338 D40 1.08499 0.00000 0.00000 0.00000 0.00000 1.08499 D41 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13419 D42 3.12512 0.00000 0.00000 0.00000 0.00000 3.12512 D43 -1.02970 0.00000 0.00000 0.00000 0.00000 -1.02970 D44 1.03431 0.00000 0.00000 0.00000 0.00000 1.03431 D45 1.01971 -0.00000 0.00000 0.00000 0.00000 1.01971 D46 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D47 -1.07110 0.00000 0.00000 0.00000 0.00000 -1.07110 D48 -0.01880 0.00000 0.00000 0.00000 0.00000 -0.01880 D49 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D50 2.06341 0.00000 0.00000 0.00000 0.00000 2.06342 D51 -1.05967 0.00000 0.00000 0.00000 0.00000 -1.05967 D52 -2.11629 0.00000 0.00000 0.00000 0.00000 -2.11628 D53 1.04382 -0.00000 0.00000 0.00000 0.00000 1.04382 D54 1.00294 0.00000 0.00000 0.00000 0.00000 1.00294 D55 3.09919 0.00000 0.00000 0.00000 0.00000 3.09919 D56 -1.09085 0.00000 0.00000 0.00000 0.00000 -1.09085 D57 -1.13508 0.00000 0.00000 0.00001 0.00001 -1.13508 D58 0.96117 0.00000 0.00000 0.00001 0.00001 0.96117 D59 3.05431 0.00000 0.00000 0.00000 0.00000 3.05431 D60 3.08215 0.00000 0.00000 0.00000 0.00000 3.08216 D61 -1.10478 0.00000 0.00000 0.00000 0.00000 -1.10478 D62 0.98836 0.00000 0.00000 0.00000 0.00000 0.98837 D63 2.35942 -0.00000 0.00000 -0.00000 -0.00000 2.35942 D64 -0.80839 0.00000 0.00000 0.00000 0.00000 -0.80838 D65 -1.77615 -0.00000 0.00000 -0.00000 -0.00000 -1.77615 D66 1.33922 -0.00000 0.00000 0.00000 0.00000 1.33923 D67 0.29864 -0.00000 0.00000 -0.00000 -0.00000 0.29864 D68 -2.86917 -0.00000 0.00000 0.00000 0.00000 -2.86917 D69 -0.01265 -0.00000 0.00000 -0.00000 -0.00000 -0.01265 D70 -3.13770 -0.00000 0.00000 0.00000 0.00000 -3.13770 D71 3.10251 -0.00000 0.00000 -0.00000 -0.00000 3.10251 D72 -0.02254 -0.00000 0.00000 -0.00000 -0.00000 -0.02255 D73 2.87328 -0.00000 0.00000 -0.00003 -0.00003 2.87325 D74 -0.27077 -0.00000 0.00000 -0.00003 -0.00003 -0.27080 D75 -0.28569 -0.00000 0.00000 -0.00003 -0.00003 -0.28572 D76 2.85344 -0.00000 0.00000 -0.00003 -0.00003 2.85341 D77 3.12776 -0.00000 0.00000 -0.00000 -0.00000 3.12776 D78 -0.03376 -0.00000 0.00000 -0.00000 -0.00000 -0.03377 D79 -0.01140 -0.00000 0.00000 -0.00000 -0.00000 -0.01140 D80 3.11026 -0.00000 0.00000 -0.00000 -0.00000 3.11026 D81 -3.13085 0.00000 0.00000 0.00000 0.00000 -3.13085 D82 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D83 0.00834 0.00000 0.00000 0.00000 0.00000 0.00834 D84 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 -0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 -0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 -0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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=-8.064601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972966 6.685673 2 9 0 -2.018489 10.802727 2.800189 3 9 0 2.366576 9.395218 -0.054845 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115331 11.190450 5.099052 6 7 0 2.097017 10.918154 5.982099 7 7 0 2.730047 12.575648 4.579134 8 7 0 -0.484682 7.382120 6.489046 9 7 0 3.758511 4.215865 11.982160 10 6 0 3.039210 11.773541 5.629293 11 6 0 1.511145 12.175289 4.271201 12 6 0 -0.112706 10.433345 5.106644 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349037 8.335053 4.371637 15 6 0 -1.352172 7.108866 3.451824 16 6 0 -1.469124 7.889809 5.802129 17 6 0 -2.181894 7.279903 8.045554 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977800 4.698288 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111895 6.374192 10.061048 22 6 0 0.817386 5.800586 10.912231 23 6 0 2.015282 5.290112 10.393830 24 6 0 2.267856 5.364708 9.018327 25 6 0 1.329320 5.937632 8.175088 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173932 9.306747 1.963452 28 6 0 1.281482 9.742303 0.651786 29 6 0 0.308411 10.522354 0.047123 30 6 0 -0.810994 10.873872 0.793772 31 6 0 -0.916155 10.437338 2.103754 32 1 0 3.982964 11.823866 6.155266 33 1 0 0.886136 12.564627 3.479442 34 1 0 0.931539 8.013623 5.323169 35 1 0 -2.212458 8.963227 4.133946 36 1 0 -2.731946 7.071859 8.951963 37 1 0 -1.024009 6.787121 10.479759 38 1 0 0.627648 5.752025 11.979098 39 1 0 3.196192 4.971141 8.618308 40 1 0 1.519937 5.990328 7.109036 41 1 0 1.954614 8.701581 2.407151 42 1 0 0.428276 10.844593 -0.981049 43 1 0 -1.604695 11.481728 0.373491 44 1 0 -0.937382 11.088953 4.820667 45 1 0 -0.265810 10.108328 6.137469 46 1 0 -0.463406 6.500620 3.634178 47 1 0 -2.239515 6.496782 3.633176 48 1 0 -1.354679 7.415215 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787179 0.000000 5 N 5.430685 3.905884 5.599209 2.832128 0.000000 6 N 5.895804 5.203389 6.231909 3.088017 1.348193 7 N 7.617021 5.371824 5.632141 4.460023 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358383 9 N 9.345095 12.691299 13.177734 9.032532 10.149306 10 C 7.181372 5.875936 6.198248 4.045360 2.079053 11 C 6.595164 4.062773 5.212988 3.771585 1.346074 12 C 4.082154 3.014662 5.819410 2.420244 1.442685 13 C 4.030377 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001172 5.875669 2.435816 3.841293 15 C 3.714198 3.809622 5.599395 2.948155 5.045915 16 C 1.736538 4.218831 7.161215 2.936511 4.250642 17 C 1.714008 6.320668 9.527833 4.987852 5.903045 18 C 2.541483 6.340433 8.785208 4.086974 5.318442 19 C 8.186117 11.573870 12.274896 7.997623 9.148226 20 C 3.980877 7.626934 9.489134 4.766858 6.027179 21 C 4.697982 8.715910 10.844386 6.089914 7.023092 22 C 6.071661 9.943281 11.644661 6.977582 7.932998 23 C 6.761598 10.213894 11.231657 6.782811 7.978632 24 C 6.292321 9.306452 9.928606 5.624376 7.115356 25 C 4.977391 7.985394 8.986802 4.485543 6.090968 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642537 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939848 5.159405 30 C 6.910543 2.342822 3.606040 4.791377 4.727196 31 C 5.590319 1.354131 4.064713 3.680789 3.696745 32 H 7.958652 6.951022 6.861234 4.774663 3.120917 33 H 6.794827 3.464466 4.972731 4.250358 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190022 35 H 2.837852 2.280415 6.220944 3.353738 4.118997 36 H 2.449670 7.229988 10.607333 6.051928 6.827097 37 H 4.422245 8.722952 11.369967 6.590866 7.274482 38 H 6.770293 10.805739 12.693010 7.999786 8.783469 39 H 7.118045 9.749400 9.771607 5.811537 7.442779 40 H 4.918925 7.365176 7.976921 3.632641 5.589724 41 H 6.558009 4.511634 2.590806 2.242191 3.761010 42 H 8.860999 4.504017 2.591438 5.983624 6.128563 43 H 7.348245 2.553650 4.506439 5.760762 5.460248 44 H 4.157617 2.309339 6.128254 3.357542 2.073989 45 H 3.482602 3.832951 6.766295 2.730794 2.038835 46 H 4.209663 4.649941 5.476896 2.607620 5.160695 47 H 3.466772 4.391342 6.574079 3.932588 5.952672 48 H 4.608274 3.474730 4.879400 3.345547 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407459 6.399608 0.000000 9 N 9.147785 11.213764 7.629165 0.000000 10 C 1.320563 1.357126 5.695749 9.899231 0.000000 11 C 2.202454 1.319406 5.645939 11.307607 2.083457 12 C 2.425765 3.598468 3.370367 10.045700 3.464658 13 C 3.299296 4.400739 2.971882 10.016486 4.284943 14 C 4.597965 5.887668 2.477622 10.048622 5.715033 15 C 5.727990 6.915276 3.170477 10.356407 6.766446 16 C 4.681946 6.409824 1.303353 8.889253 5.953009 17 C 5.983627 8.011751 2.305145 7.757165 7.300070 18 C 5.197029 7.331408 1.377311 6.860092 6.498363 19 C 8.210845 10.337975 6.484091 1.162016 9.048408 20 C 5.583647 7.822408 2.460840 5.391210 6.796492 21 C 6.493436 8.751347 3.730159 4.830020 7.663086 22 C 7.220330 9.469311 4.874545 3.508034 8.277809 23 C 7.151567 9.348830 5.086615 2.591456 8.110739 24 C 6.331558 8.480431 4.247785 3.510868 7.290657 25 C 5.495831 7.678292 2.867035 4.833140 6.592619 26 C 4.047792 4.375077 4.429344 11.356322 4.673515 27 C 4.426990 4.466430 5.190009 11.531333 4.796115 28 C 5.519054 5.054725 6.539373 12.847356 5.656068 29 C 6.211256 5.533485 7.210300 13.932698 6.339034 30 C 5.947875 5.455637 6.688420 13.798168 6.246257 31 C 4.934769 4.898435 5.362025 12.575457 5.464409 32 H 2.099310 2.149225 6.308754 9.585654 1.081598 33 H 3.231160 2.146963 6.147783 12.257593 3.143788 34 H 3.198253 4.959868 1.940038 8.170489 4.321223 35 H 5.080254 6.138089 3.321387 10.944605 6.141168 36 H 6.850763 8.902061 3.348495 7.711344 8.151821 37 H 6.858220 9.078401 4.070711 5.633921 8.056126 38 H 8.050585 10.283063 5.833965 3.487421 9.077131 39 H 6.597329 8.623268 4.888293 3.493156 7.431790 40 H 5.087876 7.157598 2.517930 5.648651 6.159820 41 H 4.208768 4.508569 4.934876 10.726438 4.582083 42 H 7.160693 6.261815 8.283992 14.935705 7.167742 43 H 6.743646 6.137921 7.447229 14.707750 7.019576 44 H 3.253563 3.964674 4.090115 10.980789 4.115315 45 H 2.502580 4.182252 2.757485 9.223703 3.735549 46 H 5.619884 6.927990 2.987937 9.629822 6.637205 47 H 6.623554 7.908476 3.466880 10.530167 7.726163 48 H 6.082402 6.931894 4.177891 11.320036 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200631 4.781519 4.814409 3.912116 4.671193 18 C 6.653075 4.379660 4.269475 3.668593 4.344504 19 C 10.345592 8.967807 8.932333 8.917768 9.256020 20 C 7.362034 5.360786 5.283602 4.931353 5.474615 21 C 8.355197 6.404907 6.529014 6.143687 6.764604 22 C 9.231545 7.485477 7.596213 7.341408 7.878848 23 C 9.227481 7.676947 7.631445 7.540366 7.927109 24 C 8.336176 6.830770 6.599275 6.595195 6.865322 25 C 7.360826 5.630828 5.342895 5.233304 5.556205 26 C 3.298546 2.513518 1.523521 2.534445 2.996441 27 C 3.697019 3.578312 2.531584 3.620624 3.664305 28 C 4.367188 4.718799 3.806458 4.768362 4.659542 29 C 4.692718 5.077796 4.349494 5.121800 5.099159 30 C 4.379330 4.391188 3.847978 4.419979 4.640408 31 C 3.689185 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212157 6.616902 7.616003 33 H 1.081251 2.861440 3.567827 4.866345 5.897128 34 H 4.331517 2.644312 1.922165 2.491939 3.088018 35 H 4.919492 2.741596 2.168124 1.093890 2.155003 36 H 8.121475 5.739903 5.873735 4.948482 5.670686 37 H 8.602649 6.557118 6.819669 6.309587 7.042946 38 H 10.072267 8.348263 8.559033 8.273619 8.858617 39 H 8.581170 7.288091 6.941287 7.071720 7.207637 40 H 6.804934 5.139601 4.623203 4.606746 4.782817 41 H 3.967114 3.815768 2.721548 3.861044 3.816138 42 H 5.525349 6.125504 5.433292 6.173158 6.064323 43 H 5.038019 5.072265 4.697019 5.094320 5.353674 44 H 2.734470 1.091648 2.187360 2.820470 4.229288 45 H 3.303461 1.091639 2.176962 2.726912 4.170089 46 H 6.042063 4.213962 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761870 2.452637 2.423041 25 C 4.156107 3.761263 2.484606 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236133 6.556593 10.540035 7.376696 28 C 6.125651 8.527965 7.909055 11.876578 8.756629 29 C 6.573432 8.982761 8.551636 12.922255 9.550058 30 C 5.866976 8.208795 7.960307 12.737009 9.094014 31 C 4.524782 6.846640 6.606909 11.493846 7.764301 32 H 6.732516 7.888363 6.999166 8.828278 7.084307 33 H 5.726784 7.628269 7.211460 11.266661 8.067329 34 H 2.451106 4.200380 3.185384 7.108881 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937838 37 H 4.826414 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674021 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280207 9.778167 6.913798 42 H 7.638218 10.049854 9.628575 13.940962 10.620975 43 H 6.510789 8.766358 8.659655 13.628461 9.868002 44 H 3.388294 5.143692 5.011397 9.887128 6.131573 45 H 2.546025 3.913075 3.528333 8.131800 4.476683 46 H 2.764295 4.797991 4.187318 8.566608 5.081692 47 H 2.690424 4.481704 4.391623 9.421610 5.574943 48 H 3.434131 5.704595 5.400960 10.235582 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038036 7.930077 6.717738 27 C 8.707714 9.617740 9.376167 8.155219 7.068204 28 C 10.090583 11.001329 10.736288 9.493960 8.430770 29 C 10.847239 11.857686 11.719390 10.532010 9.387531 30 C 10.325612 11.435605 11.459813 10.366943 9.134070 31 C 8.970759 10.104152 10.188848 9.147722 7.883566 32 H 7.856332 8.302380 8.032879 7.270450 6.765298 33 H 9.090385 10.050041 10.099619 9.188429 8.134038 34 H 5.120936 6.012336 5.856929 4.738849 3.549847 35 H 6.800442 8.070155 8.399507 7.541866 6.166786 36 H 2.929415 4.249299 5.271601 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262525 9.057893 8.684978 7.412185 6.426469 42 H 11.924939 12.924531 12.757693 11.549922 10.427128 43 H 11.052788 12.215027 12.322643 11.275982 10.010512 44 H 7.097323 8.255495 8.567668 7.788510 6.551808 45 H 5.418665 6.521373 6.821671 6.100880 4.908262 46 H 6.437716 7.422972 7.300830 6.143219 4.914334 47 H 6.771951 7.925526 8.078725 7.113216 5.803292 48 H 7.827888 8.929390 8.929056 7.816106 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649024 5.638959 6.474504 7.246081 7.254663 33 H 3.121893 3.604835 4.014654 4.035525 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993997 5.048542 4.095293 36 H 7.295110 8.312033 9.598531 10.022268 9.203338 37 H 8.338197 9.149150 10.518434 11.160968 10.515002 38 H 10.059361 10.641787 12.027377 12.854181 12.386061 39 H 8.155182 8.195982 9.481327 10.612278 10.588821 40 H 5.897019 6.131508 7.471965 8.478070 8.316538 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974617 4.910844 4.965859 4.034614 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320587 3.653293 4.737912 5.443988 5.226286 47 H 4.006246 4.726045 5.640879 5.962963 5.409418 48 H 2.663620 3.188238 3.928231 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506810 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951922 4.910502 0.000000 35 H 2.824019 7.117039 4.795805 3.492953 0.000000 36 H 7.843565 8.688677 8.556255 5.241774 5.201964 37 H 9.137460 8.315037 9.275380 5.649682 6.813017 38 H 11.038926 9.057727 10.895986 7.036232 8.940046 39 H 9.446170 7.324305 9.455440 5.024270 8.080826 40 H 7.124837 6.403620 7.536383 2.762111 5.623173 41 H 3.368415 5.283108 4.149046 3.165932 4.518270 42 H 3.389596 8.032544 4.802513 6.928984 6.056086 43 H 2.135099 8.047851 4.125996 6.554353 4.566535 44 H 2.794041 5.150831 2.702169 3.633598 2.572181 45 H 4.099030 4.582081 3.798091 2.546472 3.019073 46 H 4.247933 7.379908 6.214290 2.662281 3.061599 47 H 4.429266 8.570765 6.827304 3.900316 2.516913 48 H 3.068389 7.874457 5.718103 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309174 0.000000 38 H 4.710879 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956861 2.475171 0.000000 41 H 8.213062 8.815007 10.103607 7.350930 5.444957 42 H 11.085362 12.244278 13.926212 11.589066 9.497636 43 H 9.711221 11.158548 13.134038 11.550466 9.235062 44 H 6.035322 7.109050 9.065057 8.302779 6.105001 45 H 4.819061 5.519128 7.341680 6.673134 4.592468 46 H 5.809597 6.874470 8.449170 6.369733 4.033446 47 H 5.372401 6.959702 8.856054 7.531668 5.145054 48 H 6.701141 8.108014 9.919669 8.081801 5.695758 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459624 5.965286 4.514083 0.000000 45 H 4.563386 7.190072 6.074725 1.773867 0.000000 46 H 3.492369 6.400432 6.061853 4.762900 4.395574 47 H 4.894384 6.878346 5.989844 4.918711 4.817703 48 H 3.550517 5.137170 4.551642 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211541922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000020 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000240 -0.000001031 -0.000000833 2 9 -0.000000047 -0.000000198 -0.000000175 3 9 0.000000921 0.000001394 0.000000582 4 8 0.000000210 0.000000383 0.000000122 5 7 -0.000000444 0.000000082 0.000000579 6 7 -0.000000854 0.000000505 0.000000647 7 7 -0.000000675 0.000000626 0.000000815 8 7 -0.000000110 -0.000000389 -0.000000266 9 7 -0.000000270 -0.000000110 0.000000058 10 6 -0.000001011 0.000000675 0.000001339 11 6 -0.000000988 0.000000649 0.000001030 12 6 -0.000000295 -0.000000027 0.000000207 13 6 0.000000112 0.000000087 0.000000061 14 6 0.000000269 -0.000000312 -0.000000410 15 6 0.000000790 -0.000000182 -0.000000560 16 6 0.000000274 -0.000000579 -0.000000366 17 6 -0.000000098 -0.000001075 -0.000000699 18 6 0.000000093 -0.000000668 -0.000000635 19 6 -0.000000158 -0.000000196 0.000000042 20 6 -0.000000146 -0.000000546 -0.000000428 21 6 -0.000000392 -0.000000828 -0.000000528 22 6 -0.000000533 -0.000000687 -0.000000294 23 6 -0.000000187 -0.000000326 -0.000000185 24 6 0.000000036 0.000000010 -0.000000167 25 6 0.000000022 -0.000000110 -0.000000149 26 6 0.000000331 0.000000314 0.000000100 27 6 0.000000513 0.000000755 0.000000344 28 6 0.000000757 0.000000969 0.000000345 29 6 0.000000617 0.000000824 0.000000306 30 6 0.000000340 0.000000417 0.000000148 31 6 0.000000225 0.000000188 -0.000000008 32 1 -0.000000974 0.000000865 0.000001280 33 1 -0.000000634 0.000000468 0.000000716 34 1 0.000000131 0.000000203 0.000000038 35 1 0.000000170 -0.000000467 -0.000000469 36 1 -0.000000417 -0.000001342 -0.000000823 37 1 -0.000000639 -0.000001154 -0.000000536 38 1 -0.000000664 -0.000000959 -0.000000339 39 1 0.000000279 0.000000296 0.000000090 40 1 0.000000339 0.000000069 -0.000000060 41 1 0.000000594 0.000000906 0.000000381 42 1 0.000000769 0.000001016 0.000000365 43 1 0.000000307 0.000000270 0.000000033 44 1 -0.000000533 -0.000000247 0.000000128 45 1 -0.000000556 -0.000000243 0.000000058 46 1 0.000000898 0.000000094 -0.000000490 47 1 0.000000928 -0.000000402 -0.000000868 48 1 0.000000944 0.000000013 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001394 RMS 0.000000564 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 0.000000049 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= 7.69D-11 DEPred=-8.06D-12 R=-9.53D+00 Trust test=-9.53D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-5.01063880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177670D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 -0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00000 -0.00000 3.11787 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87256 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00000 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0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.836076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972968 6.685678 2 9 0 -2.018490 10.802732 2.800186 3 9 0 2.366571 9.395205 -0.054847 4 8 0 1.083372 8.432580 4.455566 5 7 0 1.115339 11.190447 5.099050 6 7 0 2.097016 10.918152 5.982106 7 7 0 2.730073 12.575621 4.579123 8 7 0 -0.484684 7.382129 6.489051 9 7 0 3.758519 4.215873 11.982156 10 6 0 3.039220 11.773526 5.629296 11 6 0 1.511167 12.175273 4.271191 12 6 0 -0.112703 10.433351 5.106642 13 6 0 -0.057035 9.194297 4.172751 14 6 0 -1.349043 8.335061 4.371642 15 6 0 -1.352186 7.108873 3.451829 16 6 0 -1.469128 7.889817 5.802134 17 6 0 -2.181897 7.279903 8.045557 18 6 0 -0.861542 7.036551 7.767933 19 6 0 2.977807 4.698296 11.269389 20 6 0 0.125555 6.445502 8.681325 21 6 0 -0.111918 6.374144 10.061043 22 6 0 0.817366 5.800540 10.912225 23 6 0 2.015286 5.290119 10.393830 24 6 0 2.267882 5.364765 9.018333 25 6 0 1.329344 5.937686 8.175096 26 6 0 0.056483 9.651383 2.723854 27 6 0 1.173926 9.306742 1.963451 28 6 0 1.281477 9.742294 0.651784 29 6 0 0.308408 10.522346 0.047120 30 6 0 -0.810995 10.873869 0.793768 31 6 0 -0.916157 10.437339 2.103751 32 1 0 3.982972 11.823848 6.155273 33 1 0 0.886167 12.564608 3.479423 34 1 0 0.931533 8.013626 5.323170 35 1 0 -2.212462 8.963238 4.133953 36 1 0 -2.731950 7.071859 8.951965 37 1 0 -1.024052 6.787030 10.479753 38 1 0 0.627609 5.751939 11.979086 39 1 0 3.196236 4.971238 8.618318 40 1 0 1.519978 5.990419 7.109049 41 1 0 1.954607 8.701574 2.407152 42 1 0 0.428274 10.844583 -0.981053 43 1 0 -1.604695 11.481726 0.373486 44 1 0 -0.937375 11.088963 4.820662 45 1 0 -0.265810 10.108337 6.137467 46 1 0 -0.463419 6.500625 3.634179 47 1 0 -2.239529 6.496791 3.633188 48 1 0 -1.354699 7.415221 2.402882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430694 3.905891 5.599209 2.832124 0.000000 6 N 5.895805 5.203396 6.231921 3.088020 1.348193 7 N 7.617030 5.371835 5.632128 4.460009 2.190068 8 N 2.554161 5.259355 7.416517 2.774402 4.358379 9 N 9.345096 12.691301 13.177726 9.032529 10.149297 10 C 7.181375 5.875945 6.198254 4.045356 2.079052 11 C 6.595176 4.062783 5.212974 3.771573 1.346074 12 C 4.082164 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714192 3.809619 5.599397 2.948157 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250641 17 C 1.714008 6.320676 9.527833 4.987853 5.903051 18 C 2.541484 6.340438 8.785206 4.086974 5.318444 19 C 8.186119 11.573873 12.274889 7.997621 9.148218 20 C 3.980877 7.626938 9.489131 4.766858 6.027178 21 C 4.697981 8.715931 10.844397 6.089930 7.023126 22 C 6.071660 9.943298 11.644669 6.977595 7.933025 23 C 6.761599 10.213897 11.231651 6.782809 7.978626 24 C 6.292324 9.306440 9.928584 5.624357 7.115315 25 C 4.977394 7.985382 8.986781 4.485520 6.090924 26 C 5.255761 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642536 3.658382 28 C 7.585749 4.077983 1.340607 4.027823 4.680056 29 C 7.827125 3.615584 2.348804 4.939848 5.159409 30 C 6.910549 2.342822 3.606040 4.791376 4.727202 31 C 5.590325 1.354131 4.064713 3.680789 3.696750 32 H 7.958652 6.951032 6.861243 4.774661 3.120917 33 H 6.794844 3.464477 4.972704 4.250342 2.136359 34 H 4.125038 4.779874 5.735082 0.975353 3.190017 35 H 2.837852 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229995 10.607333 6.051929 6.827104 37 H 4.422243 8.722988 11.369991 6.590895 7.274547 38 H 6.770291 10.805766 12.693027 7.999807 8.783516 39 H 7.118048 9.749377 9.771572 5.811504 7.442711 40 H 4.918930 7.365149 7.976885 3.632595 5.589644 41 H 6.558009 4.511634 2.590806 2.242189 3.761008 42 H 8.861003 4.504017 2.591438 5.983623 6.128567 43 H 7.348253 2.553651 4.506439 5.760762 5.460255 44 H 4.157633 2.309343 6.128252 3.357542 2.073990 45 H 3.482611 3.832952 6.766294 2.730795 2.038834 46 H 4.209659 4.649937 5.476892 2.607621 5.160693 47 H 3.466762 4.391342 6.574082 3.932589 5.952672 48 H 4.608267 3.474724 4.879407 3.345553 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407452 6.399598 0.000000 9 N 9.147772 11.213741 7.629165 0.000000 10 C 1.320563 1.357126 5.695739 9.899209 0.000000 11 C 2.202454 1.319406 5.645933 11.307592 2.083457 12 C 2.425764 3.598468 3.370368 10.045700 3.464658 13 C 3.299300 4.400734 2.971882 10.016485 4.284943 14 C 4.597965 5.887664 2.477623 10.048623 5.715032 15 C 5.727993 6.915270 3.170479 10.356410 6.766446 16 C 4.681942 6.409820 1.303353 8.889253 5.953004 17 C 5.983626 8.011756 2.305145 7.757167 7.300070 18 C 5.197025 7.331405 1.377311 6.860093 6.498357 19 C 8.210832 10.337953 6.484091 1.162016 9.048387 20 C 5.583641 7.822400 2.460840 5.391211 6.796482 21 C 6.493468 8.751381 3.730163 4.830020 7.663118 22 C 7.220355 9.469337 4.874549 3.508034 8.277834 23 C 7.151556 9.348812 5.086616 2.591456 8.110721 24 C 6.331507 8.480369 4.247782 3.510869 7.290594 25 C 5.495777 7.678231 2.867030 4.833140 6.592556 26 C 4.047800 4.375074 4.429344 11.356320 4.673521 27 C 4.427000 4.466420 5.190007 11.531328 4.796120 28 C 5.519065 5.054717 6.539372 12.847350 5.656075 29 C 6.211268 5.533485 7.210300 13.932694 6.339044 30 C 5.947885 5.455642 6.688420 13.798167 6.246268 31 C 4.934778 4.898440 5.362026 12.575457 5.464418 32 H 2.099310 2.149225 6.308742 9.585626 1.081598 33 H 3.231160 2.146963 6.147779 12.257580 3.143788 34 H 3.198253 4.959854 1.940035 8.170489 4.321216 35 H 5.080252 6.138089 3.321386 10.944605 6.141167 36 H 6.850763 8.902069 3.348495 7.711348 8.151822 37 H 6.858284 9.078473 4.070720 5.633920 8.056194 38 H 8.050633 10.283115 5.833970 3.487421 9.077181 39 H 6.597248 8.623169 4.888287 3.493157 7.431691 40 H 5.087782 7.157495 2.517921 5.648651 6.159715 41 H 4.208776 4.508552 4.934874 10.726431 4.582083 42 H 7.160705 6.261815 8.283992 14.935700 7.167753 43 H 6.743656 6.137931 7.447231 14.707750 7.019589 44 H 3.253561 3.964678 4.090118 10.980792 4.115315 45 H 2.502576 4.182253 2.757485 9.223706 3.735547 46 H 5.619888 6.927978 2.987941 9.629828 6.637202 47 H 6.623555 7.908471 3.466880 10.530168 7.726162 48 H 6.082410 6.931891 4.177894 11.320041 6.979333 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789377 2.543930 1.564331 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965326 2.520032 1.502987 2.479412 17 C 7.200640 4.781529 4.814412 3.912116 4.671189 18 C 6.653076 4.379666 4.269477 3.668593 4.344504 19 C 10.345579 8.967807 8.932333 8.917769 9.256023 20 C 7.362030 5.360790 5.283603 4.931353 5.474615 21 C 8.355231 6.404940 6.529032 6.143692 6.764599 22 C 9.231572 7.485503 7.596227 7.341413 7.878844 23 C 9.227470 7.676948 7.631445 7.540367 7.927112 24 C 8.336127 6.830745 6.599259 6.595191 6.865331 25 C 7.360776 5.630800 5.342876 5.233299 5.556215 26 C 3.298542 2.513519 1.523521 2.534446 2.996441 27 C 3.697008 3.578311 2.531584 3.620625 3.664306 28 C 4.367179 4.718798 3.806458 4.768363 4.659543 29 C 4.692715 5.077796 4.349494 5.121802 5.099158 30 C 4.379333 4.391189 3.847979 4.419980 4.640407 31 C 3.689189 3.108521 2.562031 3.122545 3.617474 32 H 3.127793 4.450580 5.212158 6.616900 7.616003 33 H 1.081251 2.861440 3.567819 4.866343 5.897121 34 H 4.331506 2.644311 1.922164 2.491937 3.088019 35 H 4.919494 2.741595 2.168124 1.093890 2.155004 36 H 8.121486 5.739913 5.873738 4.948481 5.670680 37 H 8.602717 6.557174 6.819702 6.309599 7.042937 38 H 10.072316 8.348304 8.559056 8.273626 8.858610 39 H 8.581090 7.288047 6.941259 7.071713 7.207651 40 H 6.804847 5.139545 4.623165 4.606737 4.782836 41 H 3.967098 3.815766 2.721547 3.861044 3.816140 42 H 5.525347 6.125503 5.433292 6.173160 6.064323 43 H 5.038026 5.072267 4.697020 5.094321 5.353672 44 H 2.734474 1.091648 2.187361 2.820473 4.229290 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042053 4.213962 2.776882 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238158 2.825152 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736402 6.609110 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027771 2.501814 3.716849 1.401822 22 C 5.975463 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423041 25 C 4.156104 3.761268 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755246 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756628 29 C 6.573434 8.982764 8.551638 12.922251 9.550058 30 C 5.866978 8.208800 7.960310 12.737007 9.094016 31 C 4.524785 6.846645 6.606912 11.493845 7.764303 32 H 6.732510 7.888359 6.999157 8.828251 7.084293 33 H 5.726785 7.628283 7.211464 11.266650 8.067328 34 H 2.451103 4.200379 3.185382 7.108880 3.792865 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826422 2.740226 2.728120 4.582708 2.161615 38 H 6.864515 5.069581 4.647754 2.671565 3.407098 39 H 6.181797 5.880672 4.631872 2.674021 3.406832 40 H 3.774983 4.030347 2.683311 4.593830 2.150249 41 H 4.889460 7.136065 6.280205 9.778161 6.913794 42 H 7.638220 10.049856 9.628577 13.940957 10.620975 43 H 6.510792 8.766364 8.659659 13.628461 9.868005 44 H 3.388301 5.143706 5.011407 9.887131 6.131580 45 H 2.546026 3.913085 3.528340 8.131803 4.476689 46 H 2.764296 4.797988 4.187319 8.566614 5.081695 47 H 2.690422 4.481695 4.391618 9.421611 5.574940 48 H 3.434131 5.704590 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037599 9.080603 9.038035 7.930060 6.717720 27 C 8.707727 9.617751 9.376163 8.155200 7.068184 28 C 10.090596 11.001339 10.736284 9.493940 8.430750 29 C 10.847253 11.857698 11.719388 10.531992 9.387513 30 C 10.325629 11.435619 11.459813 10.366927 9.134054 31 C 8.970777 10.104168 10.188848 9.147707 7.883550 32 H 7.856362 8.302403 8.032855 7.270378 6.765229 33 H 9.090420 10.050069 10.099610 9.188384 8.133993 34 H 5.120950 6.012347 5.856928 4.738832 3.549826 35 H 6.800448 8.070160 8.399507 7.541861 6.166781 36 H 2.929407 4.249295 5.271605 5.283643 4.287654 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262536 9.057902 8.684972 7.412163 6.426446 42 H 11.924953 12.924543 12.757689 11.549904 10.427110 43 H 11.052807 12.215042 12.322644 11.275968 10.010498 44 H 7.097358 8.255523 8.567672 7.788489 6.551785 45 H 5.418702 6.521403 6.821675 6.100857 4.908235 46 H 6.437712 7.422970 7.300835 6.143232 4.914349 47 H 6.771934 7.925513 8.078725 7.113229 5.803308 48 H 7.827885 8.929388 8.929060 7.816115 6.534956 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649032 5.638966 6.474514 7.246094 7.254676 33 H 3.121881 3.604813 4.014632 4.035511 3.598847 34 H 3.194433 3.608131 4.993255 5.875259 5.633194 35 H 2.758630 4.036917 4.994001 5.048545 4.095297 36 H 7.295113 8.312033 9.598532 10.022271 9.203343 37 H 8.338228 9.149178 10.518461 11.160998 10.515034 38 H 10.059383 10.641806 12.027396 12.854202 12.386085 39 H 8.155153 8.195949 9.481294 10.612247 10.588793 40 H 5.896984 6.131470 7.471929 8.478037 8.316507 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320582 3.653289 4.737907 5.443983 5.226280 47 H 4.006247 4.726047 5.640882 5.962966 5.409420 48 H 2.663622 3.188243 3.928236 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506820 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951916 4.910489 0.000000 35 H 2.824021 7.117038 4.795808 3.492950 0.000000 36 H 7.843570 8.688674 8.556271 5.241773 5.201963 37 H 9.137494 8.315104 9.275449 5.649708 6.813030 38 H 11.038950 9.057778 10.896036 7.036251 8.940054 39 H 9.446143 7.324193 9.455366 5.024242 8.080818 40 H 7.124805 6.403508 7.536303 2.762064 5.623163 41 H 3.368415 5.283112 4.149020 3.165930 4.518272 42 H 3.389596 8.032558 4.802499 6.928983 6.056091 43 H 2.135099 8.047865 4.125999 6.554352 4.566539 44 H 2.794042 5.150831 2.702176 3.633597 2.572183 45 H 4.099031 4.582078 3.798094 2.546472 3.019068 46 H 4.247928 7.379906 6.214276 2.662283 3.061599 47 H 4.429267 8.570763 6.827300 3.900315 2.516915 48 H 3.068386 7.874463 5.718095 3.756730 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309150 0.000000 38 H 4.710869 2.459146 0.000000 39 H 6.298199 4.957104 4.301407 0.000000 40 H 4.758649 4.297479 4.956860 2.475169 0.000000 41 H 8.213061 8.815031 10.103623 7.350894 5.444915 42 H 11.085365 12.244307 13.926233 11.589035 9.497604 43 H 9.711227 11.158581 13.134063 11.550439 9.235033 44 H 6.035337 7.109110 9.065100 8.302740 6.104953 45 H 4.819071 5.519190 7.341725 6.673093 4.592413 46 H 5.809594 6.874461 8.449163 6.369753 4.033473 47 H 5.372390 6.959675 8.856033 7.531692 5.145087 48 H 6.701135 8.108008 9.919665 8.081813 5.695774 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773866 0.000000 46 H 3.492367 6.400426 6.061847 4.762900 4.395575 47 H 4.894386 6.878349 5.989845 4.918714 4.817701 48 H 3.550525 5.137172 4.551638 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213202728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000028 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2071 1015. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000078 -0.000001036 -0.000000773 2 9 -0.000000007 -0.000000241 -0.000000113 3 9 0.000000987 0.000001364 0.000000541 4 8 0.000000209 0.000000211 0.000000293 5 7 -0.000000749 0.000000445 0.000000554 6 7 -0.000000654 0.000000354 0.000000838 7 7 -0.000001169 0.000001078 0.000001479 8 7 0.000000155 -0.000000348 -0.000000358 9 7 -0.000000246 -0.000000056 0.000000068 10 6 -0.000000720 0.000000493 0.000000801 11 6 -0.000000450 0.000000255 0.000000574 12 6 -0.000000558 -0.000000121 0.000000226 13 6 0.000000086 0.000000162 -0.000000018 14 6 0.000000291 -0.000000191 -0.000000374 15 6 0.000000853 -0.000000103 -0.000000584 16 6 0.000000071 -0.000000560 -0.000000598 17 6 -0.000000306 -0.000001106 -0.000000679 18 6 -0.000000206 -0.000000630 -0.000000472 19 6 -0.000000179 -0.000000310 0.000000038 20 6 -0.000000170 -0.000000557 -0.000000263 21 6 -0.000000439 -0.000000800 -0.000000406 22 6 -0.000000451 -0.000000693 -0.000000292 23 6 -0.000000265 -0.000000245 -0.000000145 24 6 0.000000103 -0.000000053 -0.000000129 25 6 0.000000146 -0.000000204 -0.000000195 26 6 0.000000228 0.000000400 0.000000126 27 6 0.000000569 0.000000751 0.000000241 28 6 0.000000644 0.000000995 0.000000461 29 6 0.000000630 0.000000842 0.000000277 30 6 0.000000415 0.000000402 0.000000077 31 6 0.000000198 0.000000165 0.000000082 32 1 -0.000001048 0.000000864 0.000001288 33 1 -0.000000627 0.000000421 0.000000744 34 1 0.000000253 0.000000197 -0.000000024 35 1 0.000000140 -0.000000483 -0.000000493 36 1 -0.000000303 -0.000001357 -0.000000908 37 1 -0.000000590 -0.000001094 -0.000000568 38 1 -0.000000645 -0.000000905 -0.000000353 39 1 0.000000276 0.000000244 0.000000066 40 1 0.000000297 0.000000068 -0.000000197 41 1 0.000000614 0.000000894 0.000000351 42 1 0.000000756 0.000001005 0.000000383 43 1 0.000000301 0.000000265 0.000000051 44 1 -0.000000543 -0.000000221 0.000000069 45 1 -0.000000607 -0.000000259 0.000000171 46 1 0.000000925 0.000000048 -0.000000476 47 1 0.000000907 -0.000000384 -0.000000844 48 1 0.000000954 0.000000034 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001479 RMS 0.000000563 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 0.000000048 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= -8.78D-11 DEPred=-1.84D-11 R= 4.78D+00 Trust test= 4.78D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.15418760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 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 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.621847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972966 6.685673 2 9 0 -2.018490 10.802727 2.800189 3 9 0 2.366575 9.395217 -0.054846 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115332 11.190449 5.099052 6 7 0 2.097017 10.918152 5.982100 7 7 0 2.730051 12.575644 4.579135 8 7 0 -0.484682 7.382121 6.489046 9 7 0 3.758512 4.215867 11.982159 10 6 0 3.039211 11.773537 5.629294 11 6 0 1.511149 12.175287 4.271201 12 6 0 -0.112706 10.433346 5.106644 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349038 8.335054 4.371638 15 6 0 -1.352173 7.108867 3.451824 16 6 0 -1.469124 7.889810 5.802129 17 6 0 -2.181895 7.279903 8.045554 18 6 0 -0.861541 7.036548 7.767930 19 6 0 2.977801 4.698290 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111898 6.374187 10.061047 22 6 0 0.817384 5.800581 10.912230 23 6 0 2.015282 5.290114 10.393830 24 6 0 2.267859 5.364715 9.018328 25 6 0 1.329323 5.937639 8.175089 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173931 9.306747 1.963452 28 6 0 1.281481 9.742303 0.651786 29 6 0 0.308410 10.522353 0.047123 30 6 0 -0.810995 10.873872 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982965 11.823862 6.155269 33 1 0 0.886142 12.564625 3.479440 34 1 0 0.931539 8.013624 5.323169 35 1 0 -2.212459 8.963228 4.133946 36 1 0 -2.731947 7.071858 8.951963 37 1 0 -1.024014 6.787112 10.479758 38 1 0 0.627643 5.752016 11.979096 39 1 0 3.196197 4.971152 8.618309 40 1 0 1.519942 5.990339 7.109038 41 1 0 1.954613 8.701581 2.407151 42 1 0 0.428275 10.844593 -0.981049 43 1 0 -1.604696 11.481727 0.373491 44 1 0 -0.937381 11.088955 4.820664 45 1 0 -0.265811 10.108330 6.137468 46 1 0 -0.463408 6.500619 3.634179 47 1 0 -2.239518 6.496784 3.633176 48 1 0 -1.354680 7.415215 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430687 3.905885 5.599209 2.832127 0.000000 6 N 5.895803 5.203390 6.231911 3.088016 1.348193 7 N 7.617022 5.371827 5.632141 4.460022 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358382 9 N 9.345095 12.691299 13.177734 9.032531 10.149303 10 C 7.181372 5.875938 6.198250 4.045359 2.079053 11 C 6.595166 4.062776 5.212986 3.771583 1.346074 12 C 4.082156 3.014662 5.819409 2.420245 1.442685 13 C 4.030378 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714197 3.809621 5.599395 2.948155 5.045915 16 C 1.736539 4.218831 7.161215 2.936511 4.250642 17 C 1.714008 6.320668 9.527834 4.987852 5.903046 18 C 2.541483 6.340432 8.785208 4.086974 5.318442 19 C 8.186118 11.573870 12.274896 7.997623 9.148224 20 C 3.980877 7.626933 9.489135 4.766858 6.027178 21 C 4.697982 8.715912 10.844388 6.089916 7.023095 22 C 6.071661 9.943282 11.644662 6.977584 7.933000 23 C 6.761598 10.213893 11.231657 6.782811 7.978630 24 C 6.292321 9.306450 9.928604 5.624374 7.115351 25 C 4.977391 7.985392 8.986800 4.485540 6.090962 26 C 5.255758 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939848 5.159406 30 C 6.910543 2.342822 3.606040 4.791377 4.727197 31 C 5.590319 1.354131 4.064713 3.680789 3.696746 32 H 7.958652 6.951024 6.861236 4.774663 3.120918 33 H 6.794830 3.464469 4.972726 4.250356 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190020 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827098 37 H 4.422244 8.722954 11.369970 6.590869 7.274489 38 H 6.770293 10.805741 12.693013 7.999789 8.783473 39 H 7.118045 9.749397 9.771604 5.811533 7.442770 40 H 4.918925 7.365172 7.976918 3.632635 5.589714 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860999 4.504018 2.591438 5.983624 6.128564 43 H 7.348246 2.553650 4.506439 5.760762 5.460250 44 H 4.157621 2.309338 6.128252 3.357542 2.073989 45 H 3.482603 3.832949 6.766295 2.730796 2.038835 46 H 4.209662 4.649941 5.476898 2.607621 5.160696 47 H 3.466771 4.391340 6.574079 3.932589 5.952672 48 H 4.608273 3.474729 4.879400 3.345547 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407457 6.399606 0.000000 9 N 9.147781 11.213759 7.629165 0.000000 10 C 1.320563 1.357126 5.695747 9.899226 0.000000 11 C 2.202454 1.319406 5.645938 11.307603 2.083457 12 C 2.425765 3.598468 3.370367 10.045700 3.464658 13 C 3.299296 4.400739 2.971882 10.016485 4.284943 14 C 4.597964 5.887668 2.477622 10.048623 5.715033 15 C 5.727989 6.915276 3.170478 10.356407 6.766446 16 C 4.681945 6.409824 1.303353 8.889253 5.953008 17 C 5.983626 8.011751 2.305145 7.757165 7.300069 18 C 5.197028 7.331407 1.377311 6.860092 6.498361 19 C 8.210841 10.337970 6.484091 1.162016 9.048403 20 C 5.583645 7.822406 2.460840 5.391210 6.796489 21 C 6.493437 8.751349 3.730159 4.830020 7.663087 22 C 7.220330 9.469312 4.874546 3.508035 8.277810 23 C 7.151563 9.348825 5.086615 2.591457 8.110735 24 C 6.331550 8.480422 4.247784 3.510869 7.290647 25 C 5.495823 7.678284 2.867034 4.833140 6.592610 26 C 4.047793 4.375078 4.429344 11.356322 4.673517 27 C 4.426991 4.466430 5.190009 11.531332 4.796116 28 C 5.519055 5.054726 6.539373 12.847355 5.656070 29 C 6.211258 5.533488 7.210300 13.932698 6.339036 30 C 5.947877 5.455640 6.688419 13.798168 6.246260 31 C 4.934770 4.898437 5.362025 12.575457 5.464411 32 H 2.099310 2.149225 6.308751 9.585647 1.081598 33 H 3.231160 2.146963 6.147783 12.257590 3.143788 34 H 3.198252 4.959865 1.940038 8.170489 4.321220 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850763 8.902062 3.348495 7.711344 8.151821 37 H 6.858226 9.078407 4.070712 5.633921 8.056131 38 H 8.050589 10.283066 5.833966 3.487421 9.077134 39 H 6.597318 8.623255 4.888292 3.493157 7.431776 40 H 5.087863 7.157585 2.517929 5.648651 6.159806 41 H 4.208768 4.508568 4.934877 10.726438 4.582083 42 H 7.160695 6.261818 8.283992 14.935704 7.167745 43 H 6.743648 6.137925 7.447229 14.707750 7.019580 44 H 3.253563 3.964674 4.090116 10.980790 4.115315 45 H 2.502580 4.182253 2.757485 9.223704 3.735550 46 H 5.619885 6.927990 2.987937 9.629823 6.637205 47 H 6.623554 7.908476 3.466881 10.530169 7.726163 48 H 6.082402 6.931894 4.177891 11.320036 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200632 4.781521 4.814410 3.912116 4.671193 18 C 6.653075 4.379661 4.269475 3.668593 4.344504 19 C 10.345589 8.967807 8.932333 8.917769 9.256020 20 C 7.362032 5.360786 5.283602 4.931353 5.474615 21 C 8.355199 6.404911 6.529016 6.143687 6.764604 22 C 9.231546 7.485480 7.596214 7.341409 7.878848 23 C 9.227478 7.676947 7.631444 7.540366 7.927110 24 C 8.336168 6.830767 6.599273 6.595194 6.865323 25 C 7.360819 5.630825 5.342892 5.233303 5.556206 26 C 3.298546 2.513518 1.523521 2.534445 2.996441 27 C 3.697018 3.578312 2.531584 3.620624 3.664305 28 C 4.367187 4.718798 3.806458 4.768362 4.659542 29 C 4.692719 5.077796 4.349494 5.121800 5.099158 30 C 4.379331 4.391188 3.847978 4.419978 4.640407 31 C 3.689187 3.108519 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212157 6.616901 7.616003 33 H 1.081251 2.861440 3.567826 4.866345 5.897127 34 H 4.331515 2.644312 1.922165 2.491939 3.088018 35 H 4.919493 2.741596 2.168124 1.093890 2.155003 36 H 8.121477 5.739905 5.873736 4.948482 5.670685 37 H 8.602655 6.557124 6.819672 6.309588 7.042945 38 H 10.072271 8.348268 8.559036 8.273620 8.858617 39 H 8.581159 7.288086 6.941284 7.071719 7.207639 40 H 6.804923 5.139595 4.623198 4.606745 4.782819 41 H 3.967112 3.815767 2.721549 3.861044 3.816139 42 H 5.525350 6.125503 5.433292 6.173158 6.064323 43 H 5.038021 5.072265 4.697019 5.094319 5.353673 44 H 2.734470 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042063 4.213963 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861901 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799761 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236134 6.556593 10.540035 7.376696 28 C 6.125651 8.527965 7.909055 11.876578 8.756629 29 C 6.573432 8.982761 8.551636 12.922255 9.550058 30 C 5.866976 8.208795 7.960307 12.737009 9.094014 31 C 4.524782 6.846640 6.606909 11.493845 7.764301 32 H 6.732515 7.888361 6.999163 8.828272 7.084303 33 H 5.726784 7.628272 7.211461 11.266659 8.067328 34 H 2.451106 4.200381 3.185384 7.108881 3.792866 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937838 37 H 4.826415 2.740234 2.728119 4.582709 2.161614 38 H 6.864512 5.069586 4.647754 2.671565 3.407098 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778167 6.913798 42 H 7.638218 10.049854 9.628575 13.940962 10.620975 43 H 6.510788 8.766358 8.659655 13.628461 9.868001 44 H 3.388297 5.143696 5.011399 9.887129 6.131575 45 H 2.546026 3.913076 3.528334 8.131801 4.476684 46 H 2.764295 4.797990 4.187317 8.566609 5.081692 47 H 2.690424 4.481704 4.391623 9.421612 5.574944 48 H 3.434131 5.704595 5.400960 10.235583 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037584 9.080591 9.038036 7.930075 6.717736 27 C 8.707716 9.617742 9.376167 8.155217 7.068202 28 C 10.090585 11.001330 10.736288 9.493958 8.430768 29 C 10.847240 11.857687 11.719390 10.532008 9.387529 30 C 10.325613 11.435606 11.459813 10.366941 9.134068 31 C 8.970760 10.104154 10.188847 9.147720 7.883564 32 H 7.856333 8.302379 8.032873 7.270438 6.765288 33 H 9.090388 10.050044 10.099617 9.188423 8.134032 34 H 5.120938 6.012337 5.856929 4.738846 3.549844 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271601 5.283635 4.287645 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143868 1.084241 41 H 8.262527 9.057895 8.684978 7.412183 6.426467 42 H 11.924940 12.924533 12.757692 11.549921 10.427126 43 H 11.052789 12.215028 12.322643 11.275980 10.010510 44 H 7.097328 8.255499 8.567669 7.788508 6.551806 45 H 5.418670 6.521377 6.821672 6.100878 4.908260 46 H 6.437715 7.422972 7.300830 6.143220 4.914336 47 H 6.771951 7.925526 8.078726 7.113219 5.803295 48 H 7.827887 8.929390 8.929056 7.816107 6.534948 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638961 6.474507 7.246084 7.254666 33 H 3.121892 3.604832 4.014651 4.035524 3.598851 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036915 4.993998 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203338 37 H 8.338200 9.149153 10.518437 11.160971 10.515004 38 H 10.059363 10.641789 12.027379 12.854183 12.386063 39 H 8.155179 8.195979 9.481324 10.612275 10.588818 40 H 5.897015 6.131504 7.471961 8.478066 8.316534 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910842 4.965856 4.034612 45 H 3.459108 4.487517 5.711462 6.131350 5.425714 46 H 3.320587 3.653294 4.737912 5.443989 5.226286 47 H 4.006246 4.726045 5.640879 5.962962 5.409417 48 H 2.663619 3.188237 3.928231 4.239074 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951920 4.910500 0.000000 35 H 2.824019 7.117040 4.795806 3.492953 0.000000 36 H 7.843565 8.688676 8.556258 5.241774 5.201964 37 H 9.137463 8.315041 9.275387 5.649685 6.813018 38 H 11.038928 9.057730 10.895991 7.036234 8.940047 39 H 9.446166 7.324289 9.455430 5.024267 8.080825 40 H 7.124833 6.403605 7.536373 2.762106 5.623172 41 H 3.368415 5.283109 4.149042 3.165932 4.518271 42 H 3.389596 8.032548 4.802512 6.928984 6.056087 43 H 2.135099 8.047855 4.125998 6.554353 4.566534 44 H 2.794039 5.150831 2.702169 3.633598 2.572182 45 H 4.099030 4.582082 3.798091 2.546473 3.019072 46 H 4.247933 7.379908 6.214289 2.662282 3.061599 47 H 4.429265 8.570765 6.827303 3.900318 2.516913 48 H 3.068388 7.874457 5.718102 3.756727 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309172 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298188 4.957104 4.301407 0.000000 40 H 4.758636 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815010 10.103609 7.350926 5.444953 42 H 11.085362 12.244281 13.926215 11.589063 9.497633 43 H 9.711221 11.158551 13.134040 11.550463 9.235058 44 H 6.035326 7.109058 9.065063 8.302775 6.104996 45 H 4.819063 5.519135 7.341686 6.673130 4.592463 46 H 5.809596 6.874469 8.449169 6.369736 4.033449 47 H 5.372400 6.959700 8.856053 7.531673 5.145059 48 H 6.701141 8.108013 9.919668 8.081802 5.695760 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492371 6.400432 6.061853 4.762900 4.395575 47 H 4.894385 6.878345 5.989842 4.918711 4.817702 48 H 3.550517 5.137170 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211915447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3101 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3101 754. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000134 -0.000001105 -0.000000767 2 9 -0.000000106 -0.000000169 -0.000000162 3 9 0.000000887 0.000001402 0.000000605 4 8 0.000000225 0.000000448 0.000000033 5 7 -0.000000489 -0.000000094 0.000000560 6 7 -0.000000847 0.000000477 0.000000708 7 7 -0.000000557 0.000000389 0.000000824 8 7 0.000000066 -0.000000360 -0.000000425 9 7 -0.000000297 -0.000000103 0.000000043 10 6 -0.000001065 0.000000911 0.000001245 11 6 -0.000000944 0.000000875 0.000001136 12 6 -0.000000294 -0.000000002 0.000000177 13 6 0.000000113 -0.000000001 0.000000074 14 6 0.000000292 -0.000000341 -0.000000394 15 6 0.000000755 -0.000000164 -0.000000571 16 6 0.000000137 -0.000000492 -0.000000377 17 6 -0.000000257 -0.000001006 -0.000000726 18 6 -0.000000080 -0.000000684 -0.000000530 19 6 -0.000000235 -0.000000130 -0.000000047 20 6 -0.000000107 -0.000000559 -0.000000369 21 6 -0.000000401 -0.000000840 -0.000000391 22 6 -0.000000451 -0.000000722 -0.000000343 23 6 -0.000000166 -0.000000356 -0.000000108 24 6 0.000000076 -0.000000024 -0.000000016 25 6 0.000000100 -0.000000130 -0.000000215 26 6 0.000000339 0.000000317 0.000000120 27 6 0.000000521 0.000000763 0.000000331 28 6 0.000000762 0.000000983 0.000000292 29 6 0.000000617 0.000000809 0.000000341 30 6 0.000000366 0.000000421 0.000000121 31 6 0.000000274 0.000000178 -0.000000070 32 1 -0.000001021 0.000000836 0.000001264 33 1 -0.000000681 0.000000480 0.000000694 34 1 0.000000097 0.000000178 0.000000095 35 1 0.000000184 -0.000000472 -0.000000456 36 1 -0.000000387 -0.000001336 -0.000000868 37 1 -0.000000625 -0.000001147 -0.000000554 38 1 -0.000000666 -0.000000933 -0.000000371 39 1 0.000000266 0.000000282 0.000000062 40 1 0.000000330 0.000000056 -0.000000110 41 1 0.000000600 0.000000891 0.000000396 42 1 0.000000766 0.000001012 0.000000378 43 1 0.000000305 0.000000272 0.000000033 44 1 -0.000000533 -0.000000254 0.000000153 45 1 -0.000000534 -0.000000245 0.000000079 46 1 0.000000923 0.000000084 -0.000000482 47 1 0.000000937 -0.000000407 -0.000000874 48 1 0.000000940 0.000000012 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001402 RMS 0.000000565 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 0.000000046 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 1.86D-11 DEPred=-1.62D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.83593155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 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2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 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0.01295 -0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 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 0.000019 0.000004 NO Predicted change in Energy=-1.084618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972964 6.685676 2 9 0 -2.018490 10.802731 2.800186 3 9 0 2.366572 9.395208 -0.054847 4 8 0 1.083372 8.432579 4.455566 5 7 0 1.115337 11.190447 5.099052 6 7 0 2.097016 10.918151 5.982106 7 7 0 2.730069 12.575624 4.579127 8 7 0 -0.484684 7.382127 6.489049 9 7 0 3.758519 4.215875 11.982157 10 6 0 3.039218 11.773526 5.629297 11 6 0 1.511163 12.175277 4.271195 12 6 0 -0.112704 10.433349 5.106642 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349043 8.335059 4.371641 15 6 0 -1.352183 7.108871 3.451827 16 6 0 -1.469127 7.889815 5.802133 17 6 0 -2.181897 7.279901 8.045555 18 6 0 -0.861542 7.036550 7.767932 19 6 0 2.977806 4.698297 11.269390 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111912 6.374157 10.061044 22 6 0 0.817371 5.800553 10.912226 23 6 0 2.015286 5.290119 10.393830 24 6 0 2.267876 5.364752 9.018331 25 6 0 1.329338 5.937673 8.175094 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173927 9.306743 1.963451 28 6 0 1.281478 9.742297 0.651785 29 6 0 0.308409 10.522349 0.047121 30 6 0 -0.810995 10.873871 0.793769 31 6 0 -0.916157 10.437339 2.103752 32 1 0 3.982971 11.823847 6.155273 33 1 0 0.886161 12.564613 3.479430 34 1 0 0.931533 8.013625 5.323169 35 1 0 -2.212462 8.963236 4.133951 36 1 0 -2.731950 7.071855 8.951963 37 1 0 -1.024041 6.787054 10.479754 38 1 0 0.627620 5.751963 11.979089 39 1 0 3.196226 4.971215 8.618315 40 1 0 1.519968 5.990396 7.109045 41 1 0 1.954608 8.701576 2.407152 42 1 0 0.428275 10.844587 -0.981052 43 1 0 -1.604694 11.481727 0.373487 44 1 0 -0.937376 11.088961 4.820663 45 1 0 -0.265811 10.108334 6.137467 46 1 0 -0.463418 6.500624 3.634178 47 1 0 -2.239527 6.496789 3.633184 48 1 0 -1.354695 7.415220 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430693 3.905890 5.599209 2.832125 0.000000 6 N 5.895805 5.203396 6.231919 3.088020 1.348193 7 N 7.617030 5.371834 5.632130 4.460011 2.190068 8 N 2.554162 5.259354 7.416517 2.774402 4.358378 9 N 9.345096 12.691300 13.177727 9.032529 10.149296 10 C 7.181375 5.875944 6.198252 4.045356 2.079052 11 C 6.595176 4.062783 5.212978 3.771576 1.346074 12 C 4.082163 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001173 5.875670 2.435815 3.841293 15 C 3.714192 3.809620 5.599396 2.948156 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250641 17 C 1.714008 6.320675 9.527833 4.987853 5.903050 18 C 2.541483 6.340437 8.785206 4.086974 5.318442 19 C 8.186118 11.573872 12.274890 7.997621 9.148217 20 C 3.980877 7.626938 9.489132 4.766857 6.027176 21 C 4.697981 8.715926 10.844394 6.089925 7.023115 22 C 6.071661 9.943294 11.644666 6.977591 7.933015 23 C 6.761599 10.213896 11.231652 6.782809 7.978624 24 C 6.292323 9.306443 9.928589 5.624361 7.115323 25 C 4.977393 7.985385 8.986786 4.485525 6.090932 26 C 5.255761 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585750 4.077983 1.340607 4.027823 4.680056 29 C 7.827125 3.615584 2.348804 4.939848 5.159408 30 C 6.910549 2.342822 3.606040 4.791376 4.727201 31 C 5.590325 1.354131 4.064713 3.680789 3.696750 32 H 7.958653 6.951030 6.861240 4.774660 3.120917 33 H 6.794842 3.464477 4.972711 4.250346 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190017 35 H 2.837853 2.280416 6.220947 3.353738 4.118997 36 H 2.449669 7.229995 10.607333 6.051929 6.827104 37 H 4.422243 8.722979 11.369984 6.590887 7.274529 38 H 6.770291 10.805759 12.693022 7.999801 8.783501 39 H 7.118047 9.749383 9.771580 5.811512 7.442725 40 H 4.918929 7.365156 7.976894 3.632606 5.589662 41 H 6.558010 4.511634 2.590806 2.242189 3.761008 42 H 8.861003 4.504017 2.591438 5.983623 6.128567 43 H 7.348252 2.553650 4.506439 5.760762 5.460254 44 H 4.157633 2.309342 6.128251 3.357542 2.073989 45 H 3.482610 3.832951 6.766294 2.730795 2.038834 46 H 4.209659 4.649938 5.476894 2.607621 5.160694 47 H 3.466763 4.391341 6.574082 3.932589 5.952672 48 H 4.608268 3.474725 4.879406 3.345551 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407451 6.399598 0.000000 9 N 9.147770 11.213740 7.629165 0.000000 10 C 1.320563 1.357126 5.695739 9.899208 0.000000 11 C 2.202454 1.319406 5.645933 11.307591 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299299 4.400735 2.971881 10.016484 4.284943 14 C 4.597965 5.887665 2.477623 10.048623 5.715031 15 C 5.727992 6.915271 3.170480 10.356410 6.766445 16 C 4.681942 6.409821 1.303353 8.889253 5.953004 17 C 5.983626 8.011755 2.305145 7.757166 7.300070 18 C 5.197024 7.331404 1.377311 6.860092 6.498356 19 C 8.210830 10.337953 6.484091 1.162016 9.048386 20 C 5.583639 7.822399 2.460840 5.391211 6.796481 21 C 6.493456 8.751369 3.730162 4.830020 7.663105 22 C 7.220344 9.469326 4.874548 3.508034 8.277823 23 C 7.151554 9.348811 5.086616 2.591456 8.110720 24 C 6.331516 8.480379 4.247783 3.510869 7.290604 25 C 5.495787 7.678243 2.867031 4.833140 6.592567 26 C 4.047799 4.375075 4.429344 11.356320 4.673520 27 C 4.426999 4.466421 5.190007 11.531328 4.796118 28 C 5.519064 5.054718 6.539372 12.847350 5.656073 29 C 6.211266 5.533485 7.210300 13.932694 6.339042 30 C 5.947884 5.455642 6.688420 13.798166 6.246266 31 C 4.934777 4.898440 5.362026 12.575456 5.464417 32 H 2.099310 2.149225 6.308742 9.585625 1.081598 33 H 3.231160 2.146963 6.147779 12.257579 3.143788 34 H 3.198252 4.959855 1.940035 8.170488 4.321215 35 H 5.080253 6.138090 3.321386 10.944605 6.141167 36 H 6.850763 8.902069 3.348495 7.711347 8.151822 37 H 6.858265 9.078452 4.070718 5.633920 8.056173 38 H 8.050616 10.283097 5.833969 3.487421 9.077163 39 H 6.597265 8.623188 4.888289 3.493157 7.431710 40 H 5.087803 7.157517 2.517924 5.648651 6.159737 41 H 4.208775 4.508555 4.934874 10.726432 4.582082 42 H 7.160703 6.261815 8.283992 14.935700 7.167751 43 H 6.743655 6.137930 7.447231 14.707749 7.019587 44 H 3.253561 3.964677 4.090117 10.980790 4.115315 45 H 2.502576 4.182253 2.757485 9.223704 3.735548 46 H 5.619887 6.927980 2.987941 9.629828 6.637202 47 H 6.623555 7.908472 3.466881 10.530170 7.726161 48 H 6.082408 6.931891 4.177894 11.320041 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200638 4.781528 4.814412 3.912116 4.671189 18 C 6.653075 4.379665 4.269476 3.668593 4.344504 19 C 10.345578 8.967805 8.932332 8.917769 9.256023 20 C 7.362029 5.360788 5.283602 4.931353 5.474616 21 C 8.355220 6.404931 6.529027 6.143691 6.764601 22 C 9.231562 7.485495 7.596223 7.341412 7.878846 23 C 9.227469 7.676946 7.631444 7.540366 7.927112 24 C 8.336136 6.830750 6.599263 6.595192 6.865330 25 C 7.360786 5.630806 5.342880 5.233300 5.556213 26 C 3.298544 2.513519 1.523521 2.534446 2.996441 27 C 3.697012 3.578311 2.531584 3.620625 3.664306 28 C 4.367182 4.718798 3.806458 4.768363 4.659543 29 C 4.692717 5.077796 4.349494 5.121802 5.099159 30 C 4.379334 4.391189 3.847979 4.419980 4.640407 31 C 3.689190 3.108521 2.562031 3.122545 3.617474 32 H 3.127792 4.450580 5.212157 6.616899 7.616002 33 H 1.081251 2.861440 3.567821 4.866344 5.897123 34 H 4.331508 2.644311 1.922164 2.491938 3.088019 35 H 4.919495 2.741595 2.168124 1.093890 2.155003 36 H 8.121485 5.739912 5.873738 4.948482 5.670681 37 H 8.602698 6.557159 6.819693 6.309596 7.042940 38 H 10.072300 8.348292 8.559050 8.273624 8.858613 39 H 8.581107 7.288057 6.941265 7.071715 7.207649 40 H 6.804867 5.139559 4.623174 4.606740 4.782832 41 H 3.967102 3.815766 2.721548 3.861044 3.816140 42 H 5.525349 6.125503 5.433292 6.173160 6.064323 43 H 5.038026 5.072267 4.697020 5.094321 5.353672 44 H 2.734473 1.091648 2.187361 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042056 4.213963 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171985 1.093121 48 H 5.861901 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125651 8.527966 7.909055 11.876574 8.756628 29 C 6.573434 8.982764 8.551637 12.922252 9.550058 30 C 5.866978 8.208800 7.960309 12.737007 9.094015 31 C 4.524784 6.846644 6.606912 11.493845 7.764303 32 H 6.732510 7.888359 6.999156 8.828250 7.084292 33 H 5.726786 7.628281 7.211463 11.266649 8.067327 34 H 2.451103 4.200379 3.185382 7.108880 3.792864 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826420 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280205 9.778162 6.913795 42 H 7.638220 10.049856 9.628576 13.940958 10.620975 43 H 6.510791 8.766364 8.659659 13.628460 9.868004 44 H 3.388300 5.143705 5.011405 9.887129 6.131578 45 H 2.546026 3.913084 3.528338 8.131801 4.476687 46 H 2.764296 4.797988 4.187319 8.566614 5.081695 47 H 2.690423 4.481697 4.391620 9.421613 5.574942 48 H 3.434131 5.704591 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037595 9.080599 9.038034 7.930064 6.717724 27 C 8.707724 9.617748 9.376163 8.155204 7.068188 28 C 10.090593 11.001336 10.736284 9.493944 8.430755 29 C 10.847249 11.857694 11.719388 10.531996 9.387518 30 C 10.325624 11.435615 11.459813 10.366931 9.134058 31 C 8.970772 10.104163 10.188848 9.147711 7.883554 32 H 7.856350 8.302391 8.032854 7.270389 6.765241 33 H 9.090409 10.050060 10.099610 9.188393 8.134002 34 H 5.120946 6.012343 5.856928 4.738836 3.549830 35 H 6.800446 8.070159 8.399507 7.541862 6.166782 36 H 2.929410 4.249296 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057899 8.684973 7.412168 6.426451 42 H 11.924949 12.924540 12.757690 11.549908 10.427114 43 H 11.052802 12.215038 12.322643 11.275971 10.010502 44 H 7.097349 8.255516 8.567670 7.788494 6.551791 45 H 5.418692 6.521395 6.821673 6.100862 4.908241 46 H 6.437714 7.422971 7.300835 6.143230 4.914346 47 H 6.771940 7.925518 8.078727 7.113228 5.803305 48 H 7.827886 8.929389 8.929060 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638964 6.474512 7.246091 7.254673 33 H 3.121885 3.604819 4.014638 4.035516 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994001 5.048545 4.095296 36 H 7.295113 8.312034 9.598533 10.022271 9.203343 37 H 8.338220 9.149170 10.518454 11.160990 10.515025 38 H 10.059377 10.641801 12.027391 12.854196 12.386078 39 H 8.155160 8.195957 9.481302 10.612255 10.588800 40 H 5.896992 6.131479 7.471938 8.478045 8.316515 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320584 3.653291 4.737908 5.443984 5.226282 47 H 4.006247 4.726047 5.640881 5.962965 5.409420 48 H 2.663621 3.188242 3.928235 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951915 4.910491 0.000000 35 H 2.824021 7.117038 4.795809 3.492951 0.000000 36 H 7.843570 8.688675 8.556269 5.241773 5.201964 37 H 9.137485 8.315082 9.275430 5.649700 6.813026 38 H 11.038944 9.057759 10.896020 7.036245 8.940052 39 H 9.446149 7.324214 9.455381 5.024249 8.080820 40 H 7.124813 6.403531 7.536322 2.762076 5.623166 41 H 3.368415 5.283110 4.149026 3.165931 4.518272 42 H 3.389596 8.032555 4.802504 6.928984 6.056090 43 H 2.135099 8.047863 4.126001 6.554353 4.566538 44 H 2.794041 5.150831 2.702174 3.633597 2.572183 45 H 4.099031 4.582079 3.798093 2.546472 3.019069 46 H 4.247929 7.379905 6.214280 2.662283 3.061599 47 H 4.429266 8.570762 6.827302 3.900316 2.516915 48 H 3.068386 7.874460 5.718098 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309157 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815025 10.103618 7.350902 5.444925 42 H 11.085365 12.244299 13.926227 11.589042 9.497612 43 H 9.711227 11.158573 13.134056 11.550446 9.235041 44 H 6.035336 7.109095 9.065089 8.302749 6.104965 45 H 4.819070 5.519173 7.341712 6.673103 4.592427 46 H 5.809594 6.874464 8.449166 6.369749 4.033467 47 H 5.372392 6.959683 8.856040 7.531688 5.145081 48 H 6.701136 8.108010 9.919667 8.081812 5.695771 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514083 0.000000 45 H 4.563385 7.190072 6.074725 1.773866 0.000000 46 H 3.492368 6.400428 6.061849 4.762901 4.395575 47 H 4.894386 6.878349 5.989845 4.918714 4.817702 48 H 3.550523 5.137171 4.551639 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212827116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000069 -0.000001030 -0.000000784 2 9 0.000000001 -0.000000244 -0.000000129 3 9 0.000000994 0.000001363 0.000000538 4 8 0.000000261 0.000000269 0.000000220 5 7 -0.000000882 0.000000613 0.000000681 6 7 -0.000000573 0.000000209 0.000000658 7 7 -0.000001175 0.000001095 0.000001572 8 7 0.000000132 -0.000000382 -0.000000362 9 7 -0.000000209 -0.000000114 0.000000108 10 6 -0.000000690 0.000000606 0.000000885 11 6 -0.000000436 0.000000060 0.000000408 12 6 -0.000000546 -0.000000081 0.000000228 13 6 0.000000077 0.000000170 -0.000000021 14 6 0.000000290 -0.000000211 -0.000000384 15 6 0.000000832 -0.000000113 -0.000000567 16 6 0.000000031 -0.000000553 -0.000000585 17 6 -0.000000258 -0.000001086 -0.000000748 18 6 -0.000000166 -0.000000651 -0.000000379 19 6 -0.000000411 -0.000000100 -0.000000181 20 6 -0.000000135 -0.000000556 -0.000000324 21 6 -0.000000422 -0.000000803 -0.000000403 22 6 -0.000000284 -0.000000766 -0.000000344 23 6 -0.000000175 -0.000000327 -0.000000087 24 6 0.000000056 -0.000000065 0.000000049 25 6 0.000000150 -0.000000208 -0.000000168 26 6 0.000000243 0.000000376 0.000000116 27 6 0.000000550 0.000000752 0.000000278 28 6 0.000000651 0.000000995 0.000000466 29 6 0.000000644 0.000000828 0.000000267 30 6 0.000000386 0.000000403 0.000000110 31 6 0.000000192 0.000000183 0.000000093 32 1 -0.000001034 0.000000866 0.000001303 33 1 -0.000000628 0.000000420 0.000000755 34 1 0.000000225 0.000000177 0.000000016 35 1 0.000000146 -0.000000464 -0.000000496 36 1 -0.000000322 -0.000001354 -0.000000886 37 1 -0.000000606 -0.000001088 -0.000000569 38 1 -0.000000658 -0.000000888 -0.000000388 39 1 0.000000220 0.000000263 0.000000060 40 1 0.000000289 0.000000061 -0.000000177 41 1 0.000000611 0.000000897 0.000000356 42 1 0.000000759 0.000001010 0.000000377 43 1 0.000000300 0.000000266 0.000000049 44 1 -0.000000556 -0.000000224 0.000000079 45 1 -0.000000600 -0.000000277 0.000000161 46 1 0.000000924 0.000000056 -0.000000480 47 1 0.000000916 -0.000000387 -0.000000847 48 1 0.000000952 0.000000034 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001572 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000057 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 9.09D-12 DEPred=-1.08D-11 R=-8.39D-01 Trust test=-8.39D-01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-8.25470799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00001 0.00001 0.00364 D9 3.10720 0.00000 0.00000 0.00001 0.00001 3.10721 D10 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 -0.00518 D11 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10431 -0.00000 0.00000 -0.00001 -0.00001 -3.10432 D13 0.04525 0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58357 0.00000 0.00000 0.00001 0.00001 -1.58355 D15 2.55361 0.00000 0.00000 0.00001 0.00001 2.55362 D16 0.51160 0.00000 0.00000 0.00001 0.00001 0.51162 D17 1.51154 -0.00000 0.00000 0.00001 0.00001 1.51155 D18 -0.63448 0.00000 0.00000 0.00001 0.00001 -0.63446 D19 -2.67648 -0.00000 0.00000 0.00001 0.00001 -2.67647 D20 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00001 -0.00001 -0.00190 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 0.00001 0.00001 0.00415 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00001 -0.00001 -3.12468 D28 0.01294 0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 0.00000 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D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.282573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972967 6.685673 2 9 0 -2.018490 10.802724 2.800189 3 9 0 2.366579 9.395223 -0.054844 4 8 0 1.083378 8.432579 4.455566 5 7 0 1.115328 11.190451 5.099053 6 7 0 2.097016 10.918152 5.982098 7 7 0 2.730042 12.575654 4.579139 8 7 0 -0.484681 7.382118 6.489045 9 7 0 3.758510 4.215862 11.982159 10 6 0 3.039207 11.773543 5.629294 11 6 0 1.511141 12.175292 4.271205 12 6 0 -0.112708 10.433344 5.106644 13 6 0 -0.057031 9.194293 4.172751 14 6 0 -1.349036 8.335051 4.371636 15 6 0 -1.352168 7.108864 3.451823 16 6 0 -1.469123 7.889807 5.802128 17 6 0 -2.181893 7.279904 8.045554 18 6 0 -0.861540 7.036548 7.767929 19 6 0 2.977799 4.698286 11.269391 20 6 0 0.125556 6.445498 8.681323 21 6 0 -0.111889 6.374204 10.061049 22 6 0 0.817392 5.800598 10.912232 23 6 0 2.015281 5.290111 10.393830 24 6 0 2.267850 5.364694 9.018325 25 6 0 1.329314 5.937619 8.175086 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173933 9.306750 1.963453 28 6 0 1.281484 9.742306 0.651787 29 6 0 0.308412 10.522355 0.047124 30 6 0 -0.810994 10.873872 0.793773 31 6 0 -0.916155 10.437337 2.103754 32 1 0 3.982961 11.823869 6.155268 33 1 0 0.886131 12.564632 3.479447 34 1 0 0.931541 8.013623 5.323169 35 1 0 -2.212458 8.963224 4.133943 36 1 0 -2.731944 7.071860 8.951963 37 1 0 -1.023998 6.787145 10.479761 38 1 0 0.627659 5.752048 11.979100 39 1 0 3.196180 4.971116 8.618304 40 1 0 1.519927 5.990305 7.109032 41 1 0 1.954616 8.701584 2.407152 42 1 0 0.428277 10.844596 -0.981048 43 1 0 -1.604696 11.481726 0.373491 44 1 0 -0.937383 11.088952 4.820664 45 1 0 -0.265813 10.108328 6.137468 46 1 0 -0.463403 6.500617 3.634179 47 1 0 -2.239513 6.496780 3.633173 48 1 0 -1.354673 7.415212 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898397 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430682 3.905884 5.599208 2.832128 0.000000 6 N 5.895801 5.203389 6.231905 3.088014 1.348193 7 N 7.617017 5.371825 5.632144 4.460027 2.190068 8 N 2.554162 5.259351 7.416519 2.774403 4.358383 9 N 9.345094 12.691298 13.177734 9.032531 10.149307 10 C 7.181369 5.875936 6.198247 4.045360 2.079053 11 C 6.595161 4.062774 5.212989 3.771587 1.346074 12 C 4.082151 3.014662 5.819409 2.420245 1.442685 13 C 4.030376 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001170 5.875669 2.435816 3.841293 15 C 3.714200 3.809621 5.599396 2.948154 5.045915 16 C 1.736539 4.218830 7.161216 2.936511 4.250641 17 C 1.714008 6.320665 9.527834 4.987852 5.903042 18 C 2.541483 6.340431 8.785208 4.086974 5.318441 19 C 8.186117 11.573869 12.274897 7.997623 9.148227 20 C 3.980877 7.626932 9.489135 4.766858 6.027179 21 C 4.697982 8.715905 10.844383 6.089910 7.023082 22 C 6.071661 9.943276 11.644658 6.977579 7.932990 23 C 6.761597 10.213892 11.231658 6.782811 7.978633 24 C 6.292320 9.306454 9.928610 5.624380 7.115366 25 C 4.977390 7.985397 8.986806 4.485548 6.090978 26 C 5.255756 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642537 3.658381 28 C 7.585747 4.077983 1.340607 4.027824 4.680054 29 C 7.827120 3.615584 2.348804 4.939848 5.159405 30 C 6.910541 2.342822 3.606040 4.791377 4.727196 31 C 5.590317 1.354131 4.064713 3.680789 3.696745 32 H 7.958649 6.951022 6.861231 4.774663 3.120918 33 H 6.794824 3.464468 4.972734 4.250361 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190022 35 H 2.837852 2.280413 6.220944 3.353738 4.118997 36 H 2.449671 7.229985 10.607334 6.051927 6.827094 37 H 4.422245 8.722942 11.369960 6.590858 7.274464 38 H 6.770293 10.805732 12.693005 7.999781 8.783456 39 H 7.118044 9.749406 9.771615 5.811545 7.442795 40 H 4.918923 7.365182 7.976930 3.632652 5.589744 41 H 6.558010 4.511634 2.590805 2.242191 3.761009 42 H 8.860998 4.504018 2.591438 5.983624 6.128563 43 H 7.348243 2.553650 4.506439 5.760762 5.460248 44 H 4.157616 2.309337 6.128251 3.357542 2.073989 45 H 3.482598 3.832949 6.766295 2.730796 2.038835 46 H 4.209664 4.649942 5.476900 2.607621 5.160696 47 H 3.466776 4.391340 6.574080 3.932589 5.952672 48 H 4.608276 3.474730 4.879400 3.345545 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407459 6.399609 0.000000 9 N 9.147786 11.213766 7.629164 0.000000 10 C 1.320563 1.357126 5.695750 9.899233 0.000000 11 C 2.202454 1.319406 5.645941 11.307608 2.083457 12 C 2.425765 3.598468 3.370368 10.045701 3.464659 13 C 3.299294 4.400741 2.971882 10.016485 4.284943 14 C 4.597964 5.887669 2.477622 10.048622 5.715033 15 C 5.727988 6.915279 3.170476 10.356405 6.766446 16 C 4.681945 6.409824 1.303353 8.889252 5.953009 17 C 5.983624 8.011747 2.305145 7.757164 7.300067 18 C 5.197028 7.331407 1.377311 6.860091 6.498361 19 C 8.210845 10.337977 6.484090 1.162016 9.048409 20 C 5.583646 7.822408 2.460840 5.391210 6.796492 21 C 6.493425 8.751336 3.730157 4.830020 7.663074 22 C 7.220320 9.469302 4.874544 3.508034 8.277799 23 C 7.151567 9.348831 5.086615 2.591456 8.110741 24 C 6.331568 8.480444 4.247785 3.510868 7.290670 25 C 5.495842 7.678306 2.867036 4.833140 6.592632 26 C 4.047789 4.375080 4.429344 11.356322 4.673515 27 C 4.426986 4.466433 5.190009 11.531333 4.796114 28 C 5.519050 5.054728 6.539373 12.847356 5.656067 29 C 6.211254 5.533488 7.210300 13.932698 6.339033 30 C 5.947873 5.455639 6.688419 13.798168 6.246257 31 C 4.934767 4.898437 5.362024 12.575457 5.464409 32 H 2.099310 2.149225 6.308755 9.585656 1.081598 33 H 3.231160 2.146963 6.147785 12.257594 3.143788 34 H 3.198251 4.959870 1.940039 8.170489 4.321223 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850760 8.902057 3.348495 7.711342 8.151818 37 H 6.858201 9.078380 4.070709 5.633921 8.056104 38 H 8.050571 10.283046 5.833964 3.487421 9.077114 39 H 6.597348 8.623291 4.888294 3.493156 7.431813 40 H 5.087897 7.157623 2.517932 5.648651 6.159844 41 H 4.208763 4.508573 4.934877 10.726439 4.582081 42 H 7.160691 6.261818 8.283992 14.935705 7.167741 43 H 6.743645 6.137923 7.447229 14.707750 7.019577 44 H 3.253564 3.964672 4.090116 10.980791 4.115315 45 H 2.502582 4.182252 2.757486 9.223705 3.735551 46 H 5.619883 6.927995 2.987934 9.629819 6.637206 47 H 6.623553 7.908478 3.466880 10.530167 7.726163 48 H 6.082399 6.931896 4.177890 11.320033 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876957 3.914954 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200627 4.781517 4.814408 3.912116 4.671195 18 C 6.653074 4.379659 4.269474 3.668592 4.344504 19 C 10.345594 8.967807 8.932333 8.917768 9.256018 20 C 7.362033 5.360785 5.283601 4.931353 5.474614 21 C 8.355186 6.404900 6.529009 6.143685 6.764605 22 C 9.231536 7.485471 7.596209 7.341407 7.878848 23 C 9.227482 7.676947 7.631444 7.540365 7.927108 24 C 8.336186 6.830777 6.599279 6.595195 6.865318 25 C 7.360837 5.630836 5.342899 5.233304 5.556202 26 C 3.298548 2.513518 1.523521 2.534445 2.996441 27 C 3.697021 3.578311 2.531584 3.620624 3.664306 28 C 4.367190 4.718798 3.806458 4.768362 4.659543 29 C 4.692720 5.077796 4.349494 5.121800 5.099159 30 C 4.379331 4.391188 3.847978 4.419978 4.640408 31 C 3.689187 3.108519 2.562030 3.122544 3.617476 32 H 3.127793 4.450581 5.212157 6.616902 7.616003 33 H 1.081251 2.861439 3.567829 4.866346 5.897131 34 H 4.331519 2.644313 1.922165 2.491940 3.088018 35 H 4.919493 2.741597 2.168124 1.093890 2.155003 36 H 8.121471 5.739900 5.873734 4.948483 5.670687 37 H 8.602629 6.557103 6.819660 6.309584 7.042948 38 H 10.072252 8.348253 8.559027 8.273617 8.858618 39 H 8.581188 7.288103 6.941294 7.071722 7.207633 40 H 6.804955 5.139616 4.623212 4.606748 4.782811 41 H 3.967116 3.815767 2.721549 3.861045 3.816140 42 H 5.525351 6.125503 5.433292 6.173158 6.064324 43 H 5.038020 5.072265 4.697019 5.094319 5.353674 44 H 2.734468 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170089 46 H 6.042066 4.213963 2.776885 2.166411 1.092301 47 H 6.835202 4.710727 3.511545 2.171984 1.093121 48 H 5.861903 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501814 3.716849 1.401822 22 C 5.975459 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761261 2.484605 3.718625 1.401161 26 C 3.860881 6.241373 5.755243 10.300166 6.765641 27 C 4.871232 7.236133 6.556593 10.540035 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756629 29 C 6.573432 8.982760 8.551636 12.922255 9.550058 30 C 5.866975 8.208794 7.960306 12.737008 9.094013 31 C 4.524782 6.846638 6.606907 11.493845 7.764300 32 H 6.732516 7.888360 6.999165 8.828280 7.084307 33 H 5.726784 7.628266 7.211459 11.266663 8.067328 34 H 2.451106 4.200380 3.185383 7.108881 3.792866 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826412 2.740237 2.728118 4.582709 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407097 39 H 6.181801 5.880665 4.631872 2.674020 3.406832 40 H 3.774987 4.030336 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778168 6.913798 42 H 7.638218 10.049853 9.628575 13.940962 10.620975 43 H 6.510788 8.766356 8.659654 13.628461 9.868001 44 H 3.388295 5.143691 5.011397 9.887130 6.131573 45 H 2.546025 3.913072 3.528332 8.131802 4.476683 46 H 2.764294 4.797991 4.187316 8.566605 5.081690 47 H 2.690425 4.481708 4.391624 9.421610 5.574944 48 H 3.434131 5.704596 5.400960 10.235580 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037578 9.080586 9.038035 7.930081 6.717742 27 C 8.707710 9.617737 9.376167 8.155223 7.068208 28 C 10.090579 11.001326 10.736289 9.493964 8.430774 29 C 10.847234 11.857682 11.719390 10.532014 9.387535 30 C 10.325607 11.435601 11.459813 10.366946 9.134073 31 C 8.970754 10.104148 10.188847 9.147725 7.883569 32 H 7.856320 8.302369 8.032881 7.270464 6.765312 33 H 9.090375 10.050033 10.099620 9.188439 8.134048 34 H 5.120932 6.012332 5.856929 4.738852 3.549852 35 H 6.800440 8.070154 8.399507 7.541867 6.166788 36 H 2.929417 4.249300 5.271599 5.283631 4.287641 37 H 1.085257 2.133313 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262522 9.057891 8.684978 7.412189 6.426474 42 H 11.924935 12.924528 12.757693 11.549926 10.427132 43 H 11.052783 12.215023 12.322642 11.275985 10.010515 44 H 7.097317 8.255490 8.567669 7.788517 6.551816 45 H 5.418658 6.521368 6.821673 6.100889 4.908272 46 H 6.437716 7.422972 7.300827 6.143214 4.914329 47 H 6.771956 7.925530 8.078725 7.113212 5.803289 48 H 7.827888 8.929389 8.929054 7.816103 6.534943 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649024 5.638957 6.474502 7.246080 7.254663 33 H 3.121896 3.604839 4.014658 4.035529 3.598854 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295110 8.312033 9.598531 10.022267 9.203337 37 H 8.338189 9.149143 10.518426 11.160960 10.514993 38 H 10.059355 10.641782 12.027371 12.854175 12.386055 39 H 8.155189 8.195990 9.481335 10.612286 10.588828 40 H 5.897028 6.131518 7.471973 8.478078 8.316545 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034611 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320589 3.653297 4.737915 5.443991 5.226288 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506810 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951922 4.910504 0.000000 35 H 2.824018 7.117040 4.795806 3.492954 0.000000 36 H 7.843563 8.688673 8.556252 5.241774 5.201965 37 H 9.137452 8.315014 9.275362 5.649675 6.813014 38 H 11.038920 9.057709 10.895973 7.036227 8.940045 39 H 9.446176 7.324329 9.455457 5.024277 8.080828 40 H 7.124844 6.403646 7.536403 2.762123 5.623175 41 H 3.368415 5.283106 4.149049 3.165932 4.518271 42 H 3.389596 8.032543 4.802516 6.928984 6.056086 43 H 2.135099 8.047851 4.125998 6.554353 4.566533 44 H 2.794039 5.150831 2.702166 3.633598 2.572182 45 H 4.099029 4.582083 3.798089 2.546474 3.019073 46 H 4.247935 7.379909 6.214294 2.662281 3.061599 47 H 4.429265 8.570765 6.827305 3.900318 2.516912 48 H 3.068389 7.874455 5.718105 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309180 0.000000 38 H 4.710881 2.459149 0.000000 39 H 6.298183 4.957104 4.301407 0.000000 40 H 4.758630 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815001 10.103602 7.350938 5.444968 42 H 11.085361 12.244270 13.926207 11.589073 9.497644 43 H 9.711219 11.158539 13.134031 11.550472 9.235068 44 H 6.035321 7.109038 9.065049 8.302791 6.105015 45 H 4.819058 5.519113 7.341671 6.673147 4.592485 46 H 5.809597 6.874471 8.449170 6.369727 4.033438 47 H 5.372404 6.959709 8.856060 7.531663 5.145046 48 H 6.701143 8.108015 9.919669 8.081796 5.695753 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492373 6.400435 6.061855 4.762900 4.395574 47 H 4.894385 6.878346 5.989842 4.918710 4.817703 48 H 3.550517 5.137170 4.551642 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211919646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000025 0.000008 -0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2932 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2788 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000160 -0.000001101 -0.000000799 2 9 -0.000000080 -0.000000171 -0.000000194 3 9 0.000000883 0.000001403 0.000000605 4 8 0.000000220 0.000000487 0.000000009 5 7 -0.000000290 -0.000000181 0.000000493 6 7 -0.000000953 0.000000559 0.000000783 7 7 -0.000000463 0.000000309 0.000000551 8 7 0.000000000 -0.000000362 -0.000000347 9 7 -0.000000290 -0.000000106 0.000000049 10 6 -0.000001180 0.000000854 0.000001366 11 6 -0.000001102 0.000001043 0.000001305 12 6 -0.000000263 -0.000000012 0.000000155 13 6 0.000000117 -0.000000034 0.000000069 14 6 0.000000280 -0.000000368 -0.000000393 15 6 0.000000749 -0.000000172 -0.000000579 16 6 0.000000153 -0.000000484 -0.000000348 17 6 -0.000000162 -0.000001007 -0.000000729 18 6 -0.000000028 -0.000000706 -0.000000565 19 6 -0.000000180 -0.000000170 0.000000009 20 6 -0.000000142 -0.000000534 -0.000000444 21 6 -0.000000392 -0.000000859 -0.000000380 22 6 -0.000000518 -0.000000680 -0.000000323 23 6 -0.000000167 -0.000000350 -0.000000139 24 6 0.000000071 -0.000000020 -0.000000076 25 6 0.000000097 -0.000000109 -0.000000205 26 6 0.000000352 0.000000300 0.000000110 27 6 0.000000525 0.000000761 0.000000337 28 6 0.000000781 0.000000976 0.000000286 29 6 0.000000614 0.000000808 0.000000342 30 6 0.000000346 0.000000429 0.000000140 31 6 0.000000230 0.000000201 -0.000000070 32 1 -0.000000985 0.000000839 0.000001264 33 1 -0.000000661 0.000000488 0.000000719 34 1 0.000000071 0.000000169 0.000000113 35 1 0.000000201 -0.000000467 -0.000000450 36 1 -0.000000418 -0.000001327 -0.000000856 37 1 -0.000000628 -0.000001163 -0.000000547 38 1 -0.000000672 -0.000000943 -0.000000368 39 1 0.000000271 0.000000290 0.000000062 40 1 0.000000339 0.000000051 -0.000000087 41 1 0.000000591 0.000000890 0.000000396 42 1 0.000000767 0.000001015 0.000000370 43 1 0.000000312 0.000000270 0.000000026 44 1 -0.000000525 -0.000000259 0.000000182 45 1 -0.000000508 -0.000000243 0.000000052 46 1 0.000000922 0.000000089 -0.000000481 47 1 0.000000937 -0.000000413 -0.000000877 48 1 0.000000934 0.000000009 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000066 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= 6.37D-12 DEPred=-2.28D-11 R=-2.79D-01 Trust test=-2.79D-01 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.10920290D-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= 2.41177673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.564131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972965 6.685676 2 9 0 -2.018491 10.802731 2.800185 3 9 0 2.366573 9.395209 -0.054846 4 8 0 1.083372 8.432579 4.455566 5 7 0 1.115336 11.190447 5.099052 6 7 0 2.097015 10.918151 5.982107 7 7 0 2.730069 12.575623 4.579126 8 7 0 -0.484684 7.382127 6.489049 9 7 0 3.758518 4.215875 11.982157 10 6 0 3.039217 11.773526 5.629297 11 6 0 1.511162 12.175277 4.271196 12 6 0 -0.112704 10.433349 5.106642 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349043 8.335059 4.371641 15 6 0 -1.352183 7.108871 3.451827 16 6 0 -1.469127 7.889815 5.802133 17 6 0 -2.181897 7.279901 8.045555 18 6 0 -0.861542 7.036550 7.767932 19 6 0 2.977806 4.698297 11.269390 20 6 0 0.125556 6.445501 8.681325 21 6 0 -0.111911 6.374159 10.061044 22 6 0 0.817373 5.800555 10.912226 23 6 0 2.015286 5.290119 10.393830 24 6 0 2.267875 5.364750 9.018331 25 6 0 1.329337 5.937671 8.175093 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173928 9.306743 1.963451 28 6 0 1.281479 9.742297 0.651785 29 6 0 0.308410 10.522349 0.047121 30 6 0 -0.810994 10.873871 0.793769 31 6 0 -0.916157 10.437339 2.103751 32 1 0 3.982971 11.823847 6.155273 33 1 0 0.886160 12.564614 3.479431 34 1 0 0.931533 8.013625 5.323169 35 1 0 -2.212462 8.963235 4.133951 36 1 0 -2.731949 7.071856 8.951964 37 1 0 -1.024040 6.787057 10.479754 38 1 0 0.627622 5.751966 11.979089 39 1 0 3.196224 4.971212 8.618315 40 1 0 1.519967 5.990393 7.109045 41 1 0 1.954608 8.701576 2.407152 42 1 0 0.428277 10.844588 -0.981051 43 1 0 -1.604694 11.481727 0.373487 44 1 0 -0.937377 11.088961 4.820663 45 1 0 -0.265811 10.108334 6.137467 46 1 0 -0.463417 6.500624 3.634178 47 1 0 -2.239527 6.496788 3.633184 48 1 0 -1.354695 7.415219 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641968 4.240219 4.787178 0.000000 5 N 5.430693 3.905891 5.599208 2.832125 0.000000 6 N 5.895804 5.203396 6.231919 3.088020 1.348192 7 N 7.617029 5.371834 5.632127 4.460010 2.190068 8 N 2.554162 5.259355 7.416517 2.774401 4.358378 9 N 9.345096 12.691301 13.177726 9.032529 10.149296 10 C 7.181374 5.875945 6.198251 4.045355 2.079052 11 C 6.595175 4.062783 5.212979 3.771576 1.346074 12 C 4.082163 3.014666 5.819408 2.420244 1.442685 13 C 4.030381 2.884148 4.877173 1.400259 2.493413 14 C 2.843727 3.001173 5.875670 2.435815 3.841293 15 C 3.714193 3.809620 5.599397 2.948156 5.045916 16 C 1.736538 4.218835 7.161216 2.936510 4.250641 17 C 1.714008 6.320675 9.527833 4.987852 5.903050 18 C 2.541483 6.340438 8.785206 4.086974 5.318442 19 C 8.186118 11.573872 12.274889 7.997620 9.148217 20 C 3.980877 7.626938 9.489131 4.766857 6.027176 21 C 4.697981 8.715926 10.844393 6.089924 7.023114 22 C 6.071661 9.943294 11.644665 6.977590 7.933014 23 C 6.761599 10.213896 11.231651 6.782809 7.978624 24 C 6.292323 9.306444 9.928589 5.624362 7.115324 25 C 4.977393 7.985386 8.986786 4.485526 6.090934 26 C 5.255761 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642537 3.658382 28 C 7.585750 4.077983 1.340607 4.027823 4.680056 29 C 7.827126 3.615583 2.348804 4.939848 5.159408 30 C 6.910549 2.342822 3.606040 4.791376 4.727201 31 C 5.590325 1.354131 4.064713 3.680789 3.696750 32 H 7.958652 6.951031 6.861239 4.774659 3.120917 33 H 6.794842 3.464477 4.972711 4.250347 2.136359 34 H 4.125038 4.779874 5.735082 0.975353 3.190017 35 H 2.837853 2.280417 6.220948 3.353738 4.118997 36 H 2.449669 7.229995 10.607333 6.051928 6.827103 37 H 4.422243 8.722978 11.369983 6.590886 7.274526 38 H 6.770291 10.805758 12.693021 7.999800 8.783499 39 H 7.118047 9.749385 9.771581 5.811513 7.442727 40 H 4.918929 7.365158 7.976895 3.632607 5.589665 41 H 6.558009 4.511634 2.590806 2.242189 3.761008 42 H 8.861004 4.504017 2.591437 5.983623 6.128566 43 H 7.348253 2.553650 4.506439 5.760762 5.460254 44 H 4.157632 2.309343 6.128252 3.357542 2.073989 45 H 3.482609 3.832952 6.766294 2.730795 2.038834 46 H 4.209659 4.649938 5.476894 2.607621 5.160694 47 H 3.466763 4.391342 6.574083 3.932589 5.952672 48 H 4.608268 3.474725 4.879407 3.345551 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407452 6.399597 0.000000 9 N 9.147771 11.213740 7.629165 0.000000 10 C 1.320563 1.357126 5.695739 9.899208 0.000000 11 C 2.202454 1.319406 5.645934 11.307591 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299299 4.400734 2.971881 10.016484 4.284942 14 C 4.597965 5.887664 2.477623 10.048623 5.715031 15 C 5.727993 6.915271 3.170479 10.356410 6.766445 16 C 4.681942 6.409820 1.303353 8.889253 5.953004 17 C 5.983625 8.011754 2.305145 7.757166 7.300069 18 C 5.197024 7.331404 1.377311 6.860092 6.498356 19 C 8.210830 10.337953 6.484091 1.162016 9.048386 20 C 5.583639 7.822398 2.460840 5.391210 6.796480 21 C 6.493454 8.751367 3.730162 4.830019 7.663104 22 C 7.220343 9.469325 4.874548 3.508034 8.277821 23 C 7.151554 9.348811 5.086616 2.591456 8.110720 24 C 6.331518 8.480381 4.247783 3.510868 7.290606 25 C 5.495789 7.678244 2.867032 4.833140 6.592569 26 C 4.047799 4.375074 4.429344 11.356320 4.673520 27 C 4.426999 4.466420 5.190007 11.531328 4.796117 28 C 5.519063 5.054716 6.539372 12.847350 5.656072 29 C 6.211266 5.533484 7.210300 13.932694 6.339041 30 C 5.947884 5.455641 6.688420 13.798166 6.246266 31 C 4.934777 4.898439 5.362026 12.575456 5.464417 32 H 2.099310 2.149225 6.308742 9.585625 1.081598 33 H 3.231160 2.146964 6.147779 12.257579 3.143788 34 H 3.198253 4.959855 1.940035 8.170488 4.321216 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850762 8.902068 3.348495 7.711347 8.151821 37 H 6.858262 9.078449 4.070718 5.633920 8.056170 38 H 8.050614 10.283095 5.833969 3.487420 9.077161 39 H 6.597268 8.623191 4.888289 3.493157 7.431713 40 H 5.087807 7.157520 2.517924 5.648650 6.159741 41 H 4.208775 4.508553 4.934874 10.726431 4.582081 42 H 7.160703 6.261813 8.283992 14.935699 7.167750 43 H 6.743655 6.137930 7.447231 14.707749 7.019587 44 H 3.253561 3.964677 4.090117 10.980790 4.115315 45 H 2.502576 4.182253 2.757485 9.223704 3.735547 46 H 5.619887 6.927980 2.987941 9.629828 6.637202 47 H 6.623555 7.908472 3.466881 10.530170 7.726161 48 H 6.082409 6.931891 4.177894 11.320040 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789378 2.543931 1.564331 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200637 4.781527 4.814412 3.912116 4.671190 18 C 6.653075 4.379665 4.269476 3.668593 4.344504 19 C 10.345578 8.967805 8.932332 8.917769 9.256023 20 C 7.362029 5.360788 5.283602 4.931353 5.474615 21 C 8.355219 6.404929 6.529026 6.143691 6.764601 22 C 9.231561 7.485494 7.596222 7.341412 7.878846 23 C 9.227469 7.676946 7.631444 7.540366 7.927112 24 C 8.336137 6.830751 6.599263 6.595192 6.865329 25 C 7.360788 5.630807 5.342881 5.233301 5.556213 26 C 3.298545 2.513519 1.523522 2.534446 2.996441 27 C 3.697012 3.578311 2.531584 3.620625 3.664307 28 C 4.367182 4.718798 3.806458 4.768364 4.659544 29 C 4.692718 5.077796 4.349494 5.121802 5.099159 30 C 4.379334 4.391189 3.847979 4.419981 4.640408 31 C 3.689190 3.108521 2.562031 3.122546 3.617475 32 H 3.127792 4.450580 5.212157 6.616899 7.616002 33 H 1.081251 2.861440 3.567822 4.866344 5.897124 34 H 4.331509 2.644311 1.922164 2.491937 3.088019 35 H 4.919495 2.741595 2.168124 1.093890 2.155003 36 H 8.121483 5.739911 5.873738 4.948482 5.670681 37 H 8.602695 6.557157 6.819692 6.309595 7.042940 38 H 10.072298 8.348291 8.559049 8.273624 8.858613 39 H 8.581109 7.288058 6.941266 7.071715 7.207648 40 H 6.804870 5.139561 4.623176 4.606740 4.782832 41 H 3.967103 3.815766 2.721547 3.861044 3.816140 42 H 5.525349 6.125503 5.433292 6.173160 6.064324 43 H 5.038026 5.072267 4.697020 5.094322 5.353673 44 H 2.734473 1.091648 2.187361 2.820473 4.229290 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042057 4.213962 2.776883 2.166411 1.092301 47 H 6.835200 4.710729 3.511545 2.171985 1.093121 48 H 5.861902 4.238158 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229200 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451532 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540030 7.376694 28 C 6.125652 8.527966 7.909055 11.876573 8.756628 29 C 6.573434 8.982764 8.551637 12.922251 9.550058 30 C 5.866978 8.208800 7.960310 12.737007 9.094015 31 C 4.524785 6.846645 6.606912 11.493845 7.764303 32 H 6.732510 7.888359 6.999156 8.828250 7.084292 33 H 5.726785 7.628280 7.211463 11.266649 8.067327 34 H 2.451103 4.200379 3.185382 7.108880 3.792864 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593830 2.150249 41 H 4.889460 7.136065 6.280205 9.778161 6.913794 42 H 7.638220 10.049857 9.628576 13.940957 10.620975 43 H 6.510792 8.766364 8.659659 13.628460 9.868004 44 H 3.388300 5.143704 5.011405 9.887129 6.131578 45 H 2.546026 3.913083 3.528338 8.131801 4.476687 46 H 2.764296 4.797989 4.187319 8.566613 5.081695 47 H 2.690423 4.481697 4.391620 9.421612 5.574941 48 H 3.434131 5.704592 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080599 9.038034 7.930065 6.717725 27 C 8.707723 9.617747 9.376163 8.155204 7.068189 28 C 10.090592 11.001335 10.736284 9.493945 8.430755 29 C 10.847249 11.857694 11.719387 10.531996 9.387518 30 C 10.325624 11.435615 11.459813 10.366931 9.134059 31 C 8.970772 10.104163 10.188848 9.147711 7.883555 32 H 7.856348 8.302389 8.032854 7.270391 6.765242 33 H 9.090408 10.050059 10.099610 9.188395 8.134004 34 H 5.120945 6.012343 5.856928 4.738836 3.549831 35 H 6.800446 8.070158 8.399507 7.541862 6.166783 36 H 2.929410 4.249296 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057898 8.684972 7.412168 6.426451 42 H 11.924949 12.924539 12.757689 11.549909 10.427114 43 H 11.052802 12.215038 12.322643 11.275972 10.010502 44 H 7.097348 8.255515 8.567670 7.788494 6.551792 45 H 5.418690 6.521393 6.821673 6.100863 4.908243 46 H 6.437714 7.422972 7.300835 6.143230 4.914346 47 H 6.771940 7.925518 8.078726 7.113227 5.803305 48 H 7.827886 8.929389 8.929060 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638963 6.474510 7.246090 7.254673 33 H 3.121885 3.604819 4.014639 4.035516 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036918 4.994001 5.048546 4.095297 36 H 7.295113 8.312034 9.598533 10.022271 9.203343 37 H 8.338219 9.149169 10.518452 11.160989 10.515025 38 H 10.059376 10.641799 12.027389 12.854195 12.386077 39 H 8.155161 8.195958 9.481303 10.612255 10.588801 40 H 5.896994 6.131481 7.471939 8.478046 8.316516 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320583 3.653291 4.737908 5.443985 5.226282 47 H 4.006247 4.726048 5.640882 5.962966 5.409421 48 H 2.663622 3.188243 3.928236 4.239077 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951915 4.910492 0.000000 35 H 2.824022 7.117038 4.795809 3.492951 0.000000 36 H 7.843570 8.688674 8.556268 5.241773 5.201964 37 H 9.137484 8.315079 9.275428 5.649699 6.813026 38 H 11.038943 9.057756 10.896018 7.036244 8.940051 39 H 9.446150 7.324217 9.455384 5.024250 8.080820 40 H 7.124815 6.403534 7.536325 2.762078 5.623166 41 H 3.368415 5.283109 4.149027 3.165931 4.518272 42 H 3.389596 8.032554 4.802504 6.928984 6.056091 43 H 2.135099 8.047863 4.126001 6.554353 4.566539 44 H 2.794042 5.150831 2.702174 3.633597 2.572183 45 H 4.099031 4.582079 3.798092 2.546472 3.019069 46 H 4.247929 7.379904 6.214280 2.662283 3.061599 47 H 4.429267 8.570762 6.827303 3.900316 2.516915 48 H 3.068387 7.874460 5.718099 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309158 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815023 10.103617 7.350903 5.444926 42 H 11.085365 12.244298 13.926226 11.589043 9.497613 43 H 9.711228 11.158572 13.134055 11.550447 9.235042 44 H 6.035335 7.109093 9.065087 8.302751 6.104967 45 H 4.819069 5.519171 7.341711 6.673104 4.592429 46 H 5.809595 6.874464 8.449166 6.369749 4.033466 47 H 5.372393 6.959683 8.856040 7.531687 5.145079 48 H 6.701137 8.108010 9.919667 8.081811 5.695770 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773866 0.000000 46 H 3.492368 6.400428 6.061849 4.762901 4.395575 47 H 4.894386 6.878350 5.989846 4.918714 4.817702 48 H 3.550524 5.137173 4.551639 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212823072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000024 -0.000007 0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2739 2592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2612 2492. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000119 -0.000000986 -0.000000813 2 9 0.000000056 -0.000000272 -0.000000132 3 9 0.000001028 0.000001350 0.000000514 4 8 0.000000273 0.000000230 0.000000273 5 7 -0.000000976 0.000000866 0.000000771 6 7 -0.000000512 0.000000159 0.000000551 7 7 -0.000001337 0.000001386 0.000001719 8 7 0.000000076 -0.000000401 -0.000000272 9 7 -0.000000217 -0.000000105 0.000000097 10 6 -0.000000597 0.000000423 0.000000905 11 6 -0.000000337 -0.000000290 0.000000181 12 6 -0.000000608 -0.000000086 0.000000250 13 6 0.000000084 0.000000244 -0.000000038 14 6 0.000000274 -0.000000183 -0.000000388 15 6 0.000000862 -0.000000106 -0.000000568 16 6 0.000000079 -0.000000591 -0.000000597 17 6 -0.000000200 -0.000001133 -0.000000732 18 6 -0.000000079 -0.000000633 -0.000000430 19 6 -0.000000242 -0.000000216 -0.000000017 20 6 -0.000000152 -0.000000549 -0.000000343 21 6 -0.000000429 -0.000000786 -0.000000507 22 6 -0.000000389 -0.000000727 -0.000000296 23 6 -0.000000240 -0.000000278 -0.000000165 24 6 0.000000052 -0.000000038 -0.000000103 25 6 0.000000075 -0.000000183 -0.000000135 26 6 0.000000226 0.000000379 0.000000106 27 6 0.000000543 0.000000753 0.000000281 28 6 0.000000622 0.000000993 0.000000517 29 6 0.000000650 0.000000832 0.000000240 30 6 0.000000385 0.000000398 0.000000121 31 6 0.000000151 0.000000187 0.000000163 32 1 -0.000001019 0.000000891 0.000001311 33 1 -0.000000599 0.000000405 0.000000770 34 1 0.000000256 0.000000182 -0.000000014 35 1 0.000000132 -0.000000457 -0.000000506 36 1 -0.000000335 -0.000001360 -0.000000878 37 1 -0.000000608 -0.000001100 -0.000000558 38 1 -0.000000653 -0.000000910 -0.000000349 39 1 0.000000255 0.000000261 0.000000077 40 1 0.000000297 0.000000073 -0.000000158 41 1 0.000000612 0.000000901 0.000000345 42 1 0.000000759 0.000001011 0.000000372 43 1 0.000000301 0.000000266 0.000000050 44 1 -0.000000560 -0.000000220 0.000000067 45 1 -0.000000615 -0.000000288 0.000000159 46 1 0.000000916 0.000000055 -0.000000482 47 1 0.000000905 -0.000000387 -0.000000840 48 1 0.000000952 0.000000038 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001719 RMS 0.000000577 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 0.000000073 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -1.32D-11 DEPred=-2.56D-11 R= 5.14D-01 Trust test= 5.14D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.36152465D-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= 2.41177665D-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 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 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2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 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3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000020 0.000004 NO Predicted change in Energy=-2.321744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972966 6.685673 2 9 0 -2.018490 10.802726 2.800189 3 9 0 2.366576 9.395218 -0.054845 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115331 11.190450 5.099052 6 7 0 2.097018 10.918151 5.982097 7 7 0 2.730048 12.575649 4.579136 8 7 0 -0.484682 7.382120 6.489046 9 7 0 3.758511 4.215865 11.982159 10 6 0 3.039210 11.773540 5.629294 11 6 0 1.511148 12.175287 4.271200 12 6 0 -0.112706 10.433346 5.106644 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349038 8.335054 4.371638 15 6 0 -1.352172 7.108866 3.451824 16 6 0 -1.469124 7.889809 5.802129 17 6 0 -2.181894 7.279903 8.045554 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977800 4.698289 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111896 6.374191 10.061047 22 6 0 0.817385 5.800584 10.912230 23 6 0 2.015282 5.290113 10.393830 24 6 0 2.267857 5.364710 9.018327 25 6 0 1.329321 5.937634 8.175088 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173932 9.306747 1.963452 28 6 0 1.281482 9.742303 0.651787 29 6 0 0.308410 10.522353 0.047123 30 6 0 -0.810994 10.873872 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982964 11.823866 6.155268 33 1 0 0.886139 12.564625 3.479440 34 1 0 0.931540 8.013623 5.323169 35 1 0 -2.212458 8.963228 4.133946 36 1 0 -2.731946 7.071858 8.951963 37 1 0 -1.024011 6.787119 10.479759 38 1 0 0.627647 5.752023 11.979097 39 1 0 3.196193 4.971144 8.618308 40 1 0 1.519939 5.990331 7.109037 41 1 0 1.954614 8.701581 2.407152 42 1 0 0.428276 10.844593 -0.981049 43 1 0 -1.604696 11.481727 0.373491 44 1 0 -0.937381 11.088954 4.820664 45 1 0 -0.265812 10.108330 6.137468 46 1 0 -0.463407 6.500619 3.634179 47 1 0 -2.239517 6.496783 3.633177 48 1 0 -1.354679 7.415215 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787179 0.000000 5 N 5.430686 3.905884 5.599208 2.832127 0.000000 6 N 5.895804 5.203390 6.231907 3.088014 1.348193 7 N 7.617021 5.371826 5.632143 4.460024 2.190068 8 N 2.554162 5.259351 7.416519 2.774404 4.358383 9 N 9.345095 12.691298 13.177733 9.032531 10.149305 10 C 7.181372 5.875937 6.198249 4.045360 2.079053 11 C 6.595165 4.062774 5.212984 3.771583 1.346074 12 C 4.082155 3.014662 5.819409 2.420245 1.442685 13 C 4.030378 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001171 5.875669 2.435816 3.841293 15 C 3.714197 3.809621 5.599395 2.948155 5.045915 16 C 1.736539 4.218831 7.161215 2.936511 4.250642 17 C 1.714008 6.320667 9.527833 4.987853 5.903045 18 C 2.541483 6.340432 8.785208 4.086974 5.318442 19 C 8.186117 11.573869 12.274896 7.997623 9.148225 20 C 3.980877 7.626933 9.489134 4.766858 6.027179 21 C 4.697982 8.715910 10.844386 6.089915 7.023093 22 C 6.071661 9.943280 11.644661 6.977583 7.932998 23 C 6.761598 10.213893 11.231657 6.782811 7.978632 24 C 6.292321 9.306451 9.928605 5.624375 7.115355 25 C 4.977391 7.985393 8.986801 4.485542 6.090966 26 C 5.255757 2.374225 3.622611 2.353468 3.021826 27 C 6.417351 3.623484 2.346008 2.642537 3.658381 28 C 7.585747 4.077983 1.340607 4.027823 4.680054 29 C 7.827121 3.615584 2.348804 4.939848 5.159405 30 C 6.910542 2.342822 3.606040 4.791376 4.727196 31 C 5.590318 1.354131 4.064713 3.680789 3.696745 32 H 7.958652 6.951024 6.861235 4.774664 3.120918 33 H 6.794829 3.464468 4.972726 4.250356 2.136359 34 H 4.125041 4.779874 5.735082 0.975353 3.190021 35 H 2.837852 2.280413 6.220944 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051928 6.827098 37 H 4.422244 8.722952 11.369967 6.590867 7.274484 38 H 6.770293 10.805739 12.693011 7.999787 8.783470 39 H 7.118045 9.749399 9.771606 5.811536 7.442776 40 H 4.918925 7.365174 7.976920 3.632639 5.589721 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.860999 4.504018 2.591438 5.983623 6.128563 43 H 7.348245 2.553651 4.506439 5.760761 5.460249 44 H 4.157620 2.309338 6.128252 3.357542 2.073989 45 H 3.482602 3.832949 6.766294 2.730796 2.038835 46 H 4.209662 4.649941 5.476898 2.607621 5.160695 47 H 3.466772 4.391340 6.574080 3.932589 5.952672 48 H 4.608274 3.474728 4.879401 3.345547 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407458 6.399608 0.000000 9 N 9.147784 11.213763 7.629164 0.000000 10 C 1.320563 1.357126 5.695749 9.899229 0.000000 11 C 2.202454 1.319406 5.645939 11.307605 2.083457 12 C 2.425765 3.598468 3.370368 10.045701 3.464659 13 C 3.299295 4.400741 2.971882 10.016485 4.284943 14 C 4.597964 5.887668 2.477622 10.048622 5.715033 15 C 5.727988 6.915278 3.170477 10.356406 6.766446 16 C 4.681945 6.409824 1.303353 8.889252 5.953009 17 C 5.983627 8.011751 2.305145 7.757165 7.300070 18 C 5.197029 7.331408 1.377311 6.860092 6.498362 19 C 8.210843 10.337973 6.484091 1.162016 9.048406 20 C 5.583646 7.822407 2.460840 5.391210 6.796491 21 C 6.493436 8.751347 3.730159 4.830020 7.663086 22 C 7.220330 9.469311 4.874545 3.508034 8.277809 23 C 7.151565 9.348828 5.086615 2.591456 8.110738 24 C 6.331555 8.480429 4.247785 3.510868 7.290654 25 C 5.495827 7.678291 2.867034 4.833140 6.592616 26 C 4.047790 4.375079 4.429344 11.356322 4.673516 27 C 4.426987 4.466432 5.190009 11.531332 4.796116 28 C 5.519051 5.054727 6.539373 12.847355 5.656068 29 C 6.211255 5.533488 7.210300 13.932698 6.339035 30 C 5.947874 5.455640 6.688419 13.798168 6.246259 31 C 4.934768 4.898437 5.362024 12.575457 5.464410 32 H 2.099310 2.149225 6.308754 9.585652 1.081598 33 H 3.231160 2.146963 6.147783 12.257592 3.143788 34 H 3.198251 4.959868 1.940039 8.170489 4.321222 35 H 5.080253 6.138090 3.321387 10.944605 6.141168 36 H 6.850764 8.902062 3.348495 7.711344 8.151821 37 H 6.858222 9.078402 4.070711 5.633921 8.056126 38 H 8.050587 10.283063 5.833965 3.487421 9.077131 39 H 6.597324 8.623265 4.888292 3.493156 7.431786 40 H 5.087870 7.157595 2.517930 5.648651 6.159816 41 H 4.208764 4.508571 4.934876 10.726438 4.582082 42 H 7.160692 6.261818 8.283992 14.935704 7.167743 43 H 6.743646 6.137924 7.447229 14.707750 7.019578 44 H 3.253564 3.964673 4.090116 10.980791 4.115315 45 H 2.502581 4.182252 2.757486 9.223705 3.735550 46 H 5.619883 6.927993 2.987936 9.629822 6.637206 47 H 6.623553 7.908477 3.466880 10.530168 7.726163 48 H 6.082400 6.931895 4.177891 11.320035 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876955 3.914954 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200631 4.781520 4.814409 3.912116 4.671193 18 C 6.653075 4.379661 4.269475 3.668593 4.344504 19 C 10.345591 8.967807 8.932333 8.917768 9.256019 20 C 7.362033 5.360786 5.283601 4.931353 5.474614 21 C 8.355197 6.404909 6.529014 6.143687 6.764604 22 C 9.231545 7.485478 7.596213 7.341408 7.878848 23 C 9.227480 7.676947 7.631444 7.540366 7.927109 24 C 8.336173 6.830769 6.599275 6.595194 6.865322 25 C 7.360823 5.630828 5.342894 5.233303 5.556205 26 C 3.298545 2.513518 1.523521 2.534445 2.996441 27 C 3.697017 3.578311 2.531584 3.620624 3.664305 28 C 4.367186 4.718798 3.806458 4.768362 4.659542 29 C 4.692717 5.077796 4.349493 5.121800 5.099159 30 C 4.379330 4.391187 3.847978 4.419978 4.640407 31 C 3.689185 3.108519 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212158 6.616902 7.616004 33 H 1.081251 2.861439 3.567826 4.866344 5.897127 34 H 4.331516 2.644313 1.922165 2.491940 3.088018 35 H 4.919492 2.741596 2.168124 1.093890 2.155003 36 H 8.121476 5.739904 5.873735 4.948482 5.670685 37 H 8.602650 6.557120 6.819670 6.309587 7.042945 38 H 10.072268 8.348265 8.559034 8.273619 8.858617 39 H 8.581166 7.288089 6.941286 7.071720 7.207637 40 H 6.804930 5.139600 4.623201 4.606745 4.782818 41 H 3.967111 3.815767 2.721548 3.861044 3.816139 42 H 5.525348 6.125503 5.433292 6.173158 6.064323 43 H 5.038019 5.072265 4.697019 5.094319 5.353673 44 H 2.734469 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042062 4.213963 2.776884 2.166411 1.092301 47 H 6.835200 4.710727 3.511545 2.171984 1.093121 48 H 5.861901 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300165 6.765641 27 C 4.871232 7.236133 6.556593 10.540035 7.376695 28 C 6.125651 8.527965 7.909055 11.876578 8.756629 29 C 6.573432 8.982761 8.551636 12.922255 9.550058 30 C 5.866975 8.208795 7.960306 12.737008 9.094013 31 C 4.524782 6.846639 6.606908 11.493845 7.764300 32 H 6.732516 7.888362 6.999165 8.828276 7.084306 33 H 5.726784 7.628271 7.211460 11.266660 8.067328 34 H 2.451106 4.200381 3.185384 7.108881 3.792866 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826414 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181800 5.880666 4.631872 2.674020 3.406832 40 H 3.774986 4.030338 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280207 9.778167 6.913798 42 H 7.638218 10.049853 9.628575 13.940961 10.620975 43 H 6.510788 8.766358 8.659654 13.628460 9.868001 44 H 3.388296 5.143695 5.011399 9.887129 6.131574 45 H 2.546026 3.913076 3.528334 8.131801 4.476684 46 H 2.764295 4.797990 4.187317 8.566608 5.081691 47 H 2.690424 4.481704 4.391623 9.421611 5.574943 48 H 3.434131 5.704595 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038035 7.930076 6.717737 27 C 8.707714 9.617741 9.376166 8.155218 7.068203 28 C 10.090583 11.001329 10.736288 9.493959 8.430769 29 C 10.847239 11.857686 11.719390 10.532009 9.387530 30 C 10.325611 11.435605 11.459813 10.366942 9.134069 31 C 8.970758 10.104152 10.188847 9.147721 7.883565 32 H 7.856332 8.302379 8.032877 7.270446 6.765295 33 H 9.090385 10.050042 10.099618 9.188427 8.134036 34 H 5.120937 6.012336 5.856929 4.738848 3.549846 35 H 6.800442 8.070155 8.399507 7.541865 6.166786 36 H 2.929415 4.249299 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143869 1.084241 41 H 8.262526 9.057894 8.684978 7.412184 6.426468 42 H 11.924939 12.924531 12.757692 11.549922 10.427127 43 H 11.052788 12.215027 12.322642 11.275981 10.010511 44 H 7.097326 8.255497 8.567669 7.788510 6.551809 45 H 5.418668 6.521375 6.821673 6.100881 4.908263 46 H 6.437715 7.422972 7.300829 6.143219 4.914334 47 H 6.771951 7.925526 8.078725 7.113217 5.803293 48 H 7.827887 8.929389 8.929055 7.816106 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638960 6.474506 7.246083 7.254665 33 H 3.121891 3.604832 4.014651 4.035523 3.598850 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295111 8.312033 9.598531 10.022268 9.203338 37 H 8.338197 9.149151 10.518434 11.160968 10.515002 38 H 10.059361 10.641787 12.027377 12.854181 12.386061 39 H 8.155181 8.195981 9.481326 10.612277 10.588820 40 H 5.897018 6.131507 7.471963 8.478069 8.316537 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459108 4.487516 5.711462 6.131350 5.425713 46 H 3.320587 3.653295 4.737913 5.443989 5.226286 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188238 3.928231 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951922 4.910500 0.000000 35 H 2.824018 7.117040 4.795805 3.492954 0.000000 36 H 7.843565 8.688677 8.556257 5.241774 5.201964 37 H 9.137460 8.315037 9.275382 5.649683 6.813017 38 H 11.038926 9.057727 10.895987 7.036233 8.940047 39 H 9.446168 7.324300 9.455436 5.024269 8.080826 40 H 7.124835 6.403616 7.536380 2.762110 5.623172 41 H 3.368415 5.283109 4.149042 3.165931 4.518271 42 H 3.389596 8.032546 4.802511 6.928984 6.056086 43 H 2.135099 8.047854 4.125996 6.554353 4.566534 44 H 2.794039 5.150831 2.702168 3.633598 2.572181 45 H 4.099029 4.582082 3.798090 2.546474 3.019072 46 H 4.247933 7.379909 6.214289 2.662282 3.061599 47 H 4.429265 8.570766 6.827303 3.900318 2.516913 48 H 3.068388 7.874457 5.718101 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309173 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815008 10.103607 7.350928 5.444956 42 H 11.085362 12.244278 13.926213 11.589065 9.497635 43 H 9.711221 11.158548 13.134038 11.550464 9.235060 44 H 6.035325 7.109054 9.065060 8.302779 6.105000 45 H 4.819062 5.519130 7.341683 6.673134 4.592468 46 H 5.809596 6.874469 8.449169 6.369734 4.033446 47 H 5.372400 6.959701 8.856054 7.531670 5.145056 48 H 6.701141 8.108013 9.919668 8.081801 5.695758 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563386 7.190071 6.074723 1.773867 0.000000 46 H 3.492371 6.400432 6.061853 4.762900 4.395575 47 H 4.894385 6.878346 5.989842 4.918711 4.817702 48 H 3.550518 5.137170 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212566008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2449 1406. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000097 -0.000001130 -0.000000752 2 9 -0.000000124 -0.000000151 -0.000000163 3 9 0.000000860 0.000001412 0.000000622 4 8 0.000000179 0.000000433 0.000000063 5 7 -0.000000178 -0.000000484 0.000000198 6 7 -0.000001035 0.000000737 0.000001152 7 7 -0.000000427 0.000000049 0.000000451 8 7 0.000000130 -0.000000334 -0.000000434 9 7 -0.000000286 -0.000000065 0.000000044 10 6 -0.000001189 0.000000908 0.000001151 11 6 -0.000001093 0.000001508 0.000001616 12 6 -0.000000252 -0.000000106 0.000000121 13 6 0.000000107 -0.000000060 0.000000073 14 6 0.000000289 -0.000000362 -0.000000384 15 6 0.000000747 -0.000000164 -0.000000599 16 6 0.000000091 -0.000000454 -0.000000399 17 6 -0.000000272 -0.000000989 -0.000000693 18 6 -0.000000173 -0.000000706 -0.000000537 19 6 -0.000000233 -0.000000218 -0.000000027 20 6 -0.000000139 -0.000000547 -0.000000358 21 6 -0.000000404 -0.000000861 -0.000000319 22 6 -0.000000514 -0.000000679 -0.000000330 23 6 -0.000000155 -0.000000326 -0.000000110 24 6 0.000000106 -0.000000036 -0.000000050 25 6 0.000000159 -0.000000140 -0.000000233 26 6 0.000000336 0.000000328 0.000000117 27 6 0.000000548 0.000000760 0.000000291 28 6 0.000000783 0.000000976 0.000000262 29 6 0.000000595 0.000000823 0.000000365 30 6 0.000000384 0.000000426 0.000000087 31 6 0.000000270 0.000000169 -0.000000112 32 1 -0.000001035 0.000000810 0.000001245 33 1 -0.000000683 0.000000490 0.000000711 34 1 0.000000081 0.000000187 0.000000099 35 1 0.000000202 -0.000000491 -0.000000441 36 1 -0.000000373 -0.000001325 -0.000000890 37 1 -0.000000612 -0.000001154 -0.000000554 38 1 -0.000000669 -0.000000932 -0.000000372 39 1 0.000000280 0.000000278 0.000000051 40 1 0.000000335 0.000000051 -0.000000131 41 1 0.000000597 0.000000889 0.000000396 42 1 0.000000762 0.000001010 0.000000385 43 1 0.000000310 0.000000270 0.000000030 44 1 -0.000000502 -0.000000248 0.000000169 45 1 -0.000000513 -0.000000233 0.000000088 46 1 0.000000931 0.000000077 -0.000000475 47 1 0.000000938 -0.000000408 -0.000000877 48 1 0.000000937 0.000000009 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001616 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000607 RMS 0.000000085 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= 3.05D-11 DEPred=-2.32D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.99007237D-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= 2.41177670D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00000 -0.00000 3.11787 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00365 -0.00000 0.00000 -0.00001 -0.00001 0.00363 D9 3.10721 -0.00000 0.00000 -0.00001 -0.00001 3.10720 D10 -0.00519 0.00000 0.00000 0.00002 0.00002 -0.00516 D11 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13879 D12 -3.10433 0.00000 0.00000 0.00002 0.00002 -3.10431 D13 0.04525 -0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58356 -0.00000 0.00000 -0.00001 -0.00001 -1.58357 D15 2.55362 -0.00000 0.00000 -0.00001 -0.00001 2.55360 D16 0.51161 -0.00000 0.00000 -0.00001 -0.00001 0.51160 D17 1.51155 0.00000 0.00000 -0.00000 -0.00000 1.51154 D18 -0.63447 0.00000 0.00000 -0.00001 -0.00001 -0.63447 D19 -2.67647 0.00000 0.00000 -0.00001 -0.00001 -2.67648 D20 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 0.00000 0.00000 0.00001 0.00001 3.13304 D22 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00189 D23 -3.13587 0.00000 0.00000 0.00001 0.00001 -3.13586 D24 0.00415 -0.00000 0.00000 -0.00002 -0.00002 0.00414 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12467 D28 0.01294 -0.00000 0.00000 -0.00000 -0.00000 0.01294 D29 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D30 0.90108 -0.00000 0.00000 -0.00000 -0.00000 0.90108 D31 3.01985 -0.00000 0.00000 -0.00000 -0.00000 3.01984 D32 -1.15020 -0.00000 0.00000 -0.00000 -0.00000 -1.15020 D33 3.03379 0.00000 0.00000 -0.00000 -0.00000 3.03379 D34 -1.13063 -0.00000 0.00000 -0.00000 -0.00000 -1.13063 D35 0.98251 0.00000 0.00000 -0.00000 -0.00000 0.98251 D36 -1.16052 0.00000 0.00000 -0.00000 -0.00000 -1.16052 D37 0.95825 -0.00000 0.00000 -0.00000 -0.00000 0.95824 D38 3.07139 0.00000 0.00000 -0.00000 -0.00000 3.07139 D39 -1.04338 -0.00000 0.00000 -0.00000 -0.00000 -1.04338 D40 1.08499 -0.00000 0.00000 -0.00000 -0.00000 1.08499 D41 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D42 3.12512 0.00000 0.00000 -0.00000 -0.00000 3.12512 D43 -1.02970 0.00000 0.00000 -0.00000 -0.00000 -1.02970 D44 1.03431 0.00000 0.00000 -0.00000 -0.00000 1.03431 D45 1.01971 -0.00000 0.00000 -0.00000 -0.00000 1.01971 D46 -3.13511 -0.00000 0.00000 -0.00000 -0.00000 -3.13511 D47 -1.07110 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0.00000 0.00001 0.00001 -1.77614 D66 1.33923 0.00000 0.00000 0.00000 0.00000 1.33923 D67 0.29864 0.00000 0.00000 0.00001 0.00001 0.29865 D68 -2.86917 -0.00000 0.00000 0.00000 0.00000 -2.86916 D69 -0.01265 0.00000 0.00000 0.00000 0.00000 -0.01265 D70 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D71 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D72 -0.02255 0.00000 0.00000 0.00000 0.00000 -0.02254 D73 2.87325 0.00000 0.00000 0.00003 0.00003 2.87328 D74 -0.27080 0.00000 0.00000 0.00003 0.00003 -0.27077 D75 -0.28572 0.00000 0.00000 0.00003 0.00003 -0.28570 D76 2.85341 0.00000 0.00000 0.00003 0.00003 2.85344 D77 3.12776 -0.00000 0.00000 0.00000 0.00000 3.12776 D78 -0.03377 0.00000 0.00000 0.00000 0.00000 -0.03376 D79 -0.01140 -0.00000 0.00000 0.00000 0.00000 -0.01140 D80 3.11026 0.00000 0.00000 0.00000 0.00000 3.11026 D81 -3.13085 -0.00000 0.00000 -0.00000 -0.00000 -3.13085 D82 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D83 0.00834 -0.00000 0.00000 -0.00000 -0.00000 0.00834 D84 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D85 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D87 -3.11563 -0.00000 0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 -0.00000 0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D92 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 0.00000 0.00000 3.13943 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12462 -0.00000 0.00000 0.00000 0.00000 -3.12461 D102 0.01295 -0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.156168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972965 6.685676 2 9 0 -2.018491 10.802731 2.800185 3 9 0 2.366573 9.395210 -0.054847 4 8 0 1.083372 8.432579 4.455566 5 7 0 1.115336 11.190447 5.099052 6 7 0 2.097014 10.918152 5.982108 7 7 0 2.730069 12.575622 4.579126 8 7 0 -0.484684 7.382127 6.489049 9 7 0 3.758518 4.215875 11.982157 10 6 0 3.039217 11.773526 5.629297 11 6 0 1.511161 12.175279 4.271198 12 6 0 -0.112705 10.433349 5.106642 13 6 0 -0.057035 9.194296 4.172750 14 6 0 -1.349042 8.335058 4.371640 15 6 0 -1.352182 7.108871 3.451827 16 6 0 -1.469127 7.889815 5.802132 17 6 0 -2.181897 7.279902 8.045555 18 6 0 -0.861542 7.036550 7.767932 19 6 0 2.977806 4.698297 11.269390 20 6 0 0.125556 6.445501 8.681325 21 6 0 -0.111910 6.374160 10.061044 22 6 0 0.817373 5.800556 10.912226 23 6 0 2.015286 5.290119 10.393830 24 6 0 2.267875 5.364749 9.018331 25 6 0 1.329337 5.937670 8.175093 26 6 0 0.056484 9.651384 2.723853 27 6 0 1.173928 9.306744 1.963451 28 6 0 1.281479 9.742298 0.651785 29 6 0 0.308409 10.522349 0.047121 30 6 0 -0.810995 10.873871 0.793769 31 6 0 -0.916157 10.437339 2.103751 32 1 0 3.982971 11.823846 6.155272 33 1 0 0.886159 12.564616 3.479433 34 1 0 0.931533 8.013625 5.323169 35 1 0 -2.212462 8.963235 4.133951 36 1 0 -2.731949 7.071856 8.951964 37 1 0 -1.024039 6.787059 10.479755 38 1 0 0.627622 5.751968 11.979090 39 1 0 3.196223 4.971209 8.618315 40 1 0 1.519966 5.990391 7.109045 41 1 0 1.954609 8.701577 2.407151 42 1 0 0.428276 10.844588 -0.981052 43 1 0 -1.604694 11.481727 0.373487 44 1 0 -0.937377 11.088960 4.820663 45 1 0 -0.265812 10.108334 6.137467 46 1 0 -0.463417 6.500623 3.634178 47 1 0 -2.239526 6.496788 3.633183 48 1 0 -1.354693 7.415219 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430692 3.905891 5.599209 2.832125 0.000000 6 N 5.895804 5.203396 6.231921 3.088021 1.348193 7 N 7.617028 5.371834 5.632127 4.460010 2.190068 8 N 2.554162 5.259355 7.416518 2.774401 4.358378 9 N 9.345096 12.691301 13.177727 9.032529 10.149296 10 C 7.181374 5.875944 6.198251 4.045355 2.079052 11 C 6.595174 4.062784 5.212981 3.771578 1.346074 12 C 4.082162 3.014665 5.819409 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001173 5.875670 2.435815 3.841293 15 C 3.714193 3.809620 5.599397 2.948156 5.045916 16 C 1.736538 4.218835 7.161216 2.936510 4.250641 17 C 1.714008 6.320675 9.527834 4.987852 5.903049 18 C 2.541483 6.340438 8.785207 4.086974 5.318442 19 C 8.186118 11.573872 12.274890 7.997621 9.148217 20 C 3.980877 7.626938 9.489132 4.766857 6.027176 21 C 4.697982 8.715926 10.844393 6.089924 7.023113 22 C 6.071661 9.943293 11.644666 6.977590 7.933013 23 C 6.761599 10.213896 11.231652 6.782809 7.978624 24 C 6.292323 9.306445 9.928590 5.624362 7.115325 25 C 4.977393 7.985386 8.986787 4.485526 6.090934 26 C 5.255761 2.374225 3.622611 2.353468 3.021830 27 C 6.417353 3.623484 2.346008 2.642537 3.658383 28 C 7.585750 4.077983 1.340607 4.027824 4.680057 29 C 7.827125 3.615583 2.348804 4.939848 5.159409 30 C 6.910549 2.342822 3.606040 4.791377 4.727202 31 C 5.590325 1.354131 4.064713 3.680790 3.696751 32 H 7.958651 6.951031 6.861238 4.774658 3.120917 33 H 6.794841 3.464478 4.972714 4.250348 2.136359 34 H 4.125038 4.779874 5.735083 0.975353 3.190017 35 H 2.837852 2.280417 6.220947 3.353738 4.118997 36 H 2.449669 7.229995 10.607334 6.051928 6.827102 37 H 4.422243 8.722978 11.369983 6.590885 7.274524 38 H 6.770291 10.805758 12.693021 7.999799 8.783498 39 H 7.118047 9.749385 9.771582 5.811514 7.442729 40 H 4.918929 7.365158 7.976896 3.632608 5.589667 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861004 4.504017 2.591437 5.983624 6.128567 43 H 7.348253 2.553650 4.506439 5.760762 5.460255 44 H 4.157631 2.309343 6.128252 3.357542 2.073989 45 H 3.482609 3.832952 6.766294 2.730795 2.038834 46 H 4.209659 4.649939 5.476895 2.607621 5.160694 47 H 3.466764 4.391342 6.574083 3.932589 5.952672 48 H 4.608269 3.474725 4.879406 3.345551 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407452 6.399597 0.000000 9 N 9.147771 11.213740 7.629165 0.000000 10 C 1.320563 1.357126 5.695738 9.899208 0.000000 11 C 2.202454 1.319406 5.645934 11.307591 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299300 4.400734 2.971882 10.016484 4.284942 14 C 4.597965 5.887664 2.477623 10.048623 5.715031 15 C 5.727993 6.915270 3.170480 10.356410 6.766445 16 C 4.681942 6.409820 1.303353 8.889253 5.953004 17 C 5.983624 8.011754 2.305145 7.757166 7.300068 18 C 5.197023 7.331403 1.377311 6.860092 6.498355 19 C 8.210831 10.337953 6.484091 1.162016 9.048386 20 C 5.583639 7.822398 2.460840 5.391210 6.796480 21 C 6.493453 8.751366 3.730162 4.830019 7.663102 22 C 7.220342 9.469324 4.874548 3.508034 8.277820 23 C 7.151554 9.348811 5.086616 2.591456 8.110720 24 C 6.331519 8.480381 4.247783 3.510868 7.290606 25 C 5.495790 7.678244 2.867032 4.833140 6.592570 26 C 4.047801 4.375073 4.429344 11.356320 4.673519 27 C 4.427001 4.466419 5.190008 11.531328 4.796117 28 C 5.519066 5.054716 6.539373 12.847351 5.656073 29 C 6.211268 5.533484 7.210301 13.932695 6.339041 30 C 5.947885 5.455641 6.688421 13.798166 6.246266 31 C 4.934778 4.898439 5.362026 12.575456 5.464417 32 H 2.099309 2.149225 6.308741 9.585624 1.081598 33 H 3.231160 2.146963 6.147780 12.257579 3.143788 34 H 3.198253 4.959854 1.940035 8.170488 4.321215 35 H 5.080253 6.138090 3.321386 10.944605 6.141167 36 H 6.850760 8.902067 3.348495 7.711347 8.151820 37 H 6.858259 9.078448 4.070718 5.633920 8.056168 38 H 8.050612 10.283093 5.833969 3.487420 9.077159 39 H 6.597270 8.623192 4.888289 3.493157 7.431715 40 H 5.087809 7.157521 2.517924 5.648651 6.159742 41 H 4.208777 4.508552 4.934874 10.726432 4.582081 42 H 7.160705 6.261813 8.283993 14.935700 7.167750 43 H 6.743656 6.137930 7.447231 14.707750 7.019587 44 H 3.253561 3.964677 4.090117 10.980790 4.115315 45 H 2.502576 4.182253 2.757484 9.223704 3.735548 46 H 5.619888 6.927979 2.987941 9.629827 6.637201 47 H 6.623556 7.908471 3.466881 10.530170 7.726161 48 H 6.082410 6.931890 4.177894 11.320040 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789379 2.543931 1.564331 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200637 4.781526 4.814412 3.912116 4.671190 18 C 6.653075 4.379664 4.269476 3.668593 4.344504 19 C 10.345579 8.967805 8.932332 8.917769 9.256023 20 C 7.362029 5.360788 5.283602 4.931353 5.474616 21 C 8.355218 6.404929 6.529026 6.143691 6.764601 22 C 9.231560 7.485494 7.596222 7.341412 7.878846 23 C 9.227469 7.676947 7.631444 7.540366 7.927112 24 C 8.336139 6.830752 6.599264 6.595192 6.865329 25 C 7.360789 5.630808 5.342881 5.233301 5.556213 26 C 3.298546 2.513519 1.523522 2.534446 2.996441 27 C 3.697015 3.578312 2.531584 3.620625 3.664307 28 C 4.367185 4.718798 3.806458 4.768364 4.659544 29 C 4.692720 5.077797 4.349494 5.121802 5.099160 30 C 4.379336 4.391190 3.847979 4.419981 4.640408 31 C 3.689192 3.108522 2.562031 3.122546 3.617475 32 H 3.127792 4.450580 5.212156 6.616899 7.616001 33 H 1.081251 2.861440 3.567823 4.866345 5.897126 34 H 4.331510 2.644311 1.922164 2.491937 3.088019 35 H 4.919496 2.741596 2.168124 1.093890 2.155003 36 H 8.121482 5.739910 5.873738 4.948482 5.670682 37 H 8.602693 6.557156 6.819691 6.309595 7.042940 38 H 10.072297 8.348290 8.559048 8.273624 8.858613 39 H 8.581111 7.288059 6.941267 7.071716 7.207648 40 H 6.804872 5.139562 4.623176 4.606740 4.782831 41 H 3.967105 3.815766 2.721548 3.861044 3.816140 42 H 5.525351 6.125504 5.433292 6.173160 6.064324 43 H 5.038028 5.072267 4.697020 5.094322 5.353673 44 H 2.734472 1.091648 2.187361 2.820473 4.229290 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042058 4.213963 2.776883 2.166411 1.092301 47 H 6.835201 4.710729 3.511545 2.171985 1.093121 48 H 5.861903 4.238158 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229200 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451532 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125652 8.527966 7.909055 11.876574 8.756628 29 C 6.573434 8.982764 8.551638 12.922252 9.550058 30 C 5.866978 8.208800 7.960310 12.737007 9.094016 31 C 4.524785 6.846644 6.606912 11.493845 7.764303 32 H 6.732509 7.888358 6.999155 8.828250 7.084291 33 H 5.726786 7.628279 7.211463 11.266650 8.067327 34 H 2.451103 4.200378 3.185381 7.108880 3.792864 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280206 9.778162 6.913795 42 H 7.638220 10.049857 9.628577 13.940958 10.620975 43 H 6.510792 8.766364 8.659659 13.628461 9.868004 44 H 3.388300 5.143704 5.011404 9.887129 6.131578 45 H 2.546025 3.913082 3.528337 8.131801 4.476686 46 H 2.764296 4.797989 4.187319 8.566613 5.081694 47 H 2.690423 4.481698 4.391620 9.421612 5.574942 48 H 3.434131 5.704592 5.400961 10.235586 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080599 9.038035 7.930065 6.717725 27 C 8.707723 9.617747 9.376164 8.155205 7.068190 28 C 10.090592 11.001336 10.736285 9.493946 8.430756 29 C 10.847249 11.857694 11.719388 10.531997 9.387519 30 C 10.325624 11.435615 11.459813 10.366932 9.134059 31 C 8.970772 10.104163 10.188848 9.147712 7.883555 32 H 7.856346 8.302388 8.032854 7.270391 6.765243 33 H 9.090407 10.050058 10.099610 9.188396 8.134005 34 H 5.120945 6.012343 5.856928 4.738837 3.549832 35 H 6.800446 8.070158 8.399507 7.541862 6.166783 36 H 2.929410 4.249297 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057898 8.684973 7.412169 6.426453 42 H 11.924949 12.924539 12.757690 11.549910 10.427115 43 H 11.052802 12.215038 12.322644 11.275972 10.010503 44 H 7.097347 8.255514 8.567670 7.788495 6.551792 45 H 5.418690 6.521393 6.821673 6.100864 4.908243 46 H 6.437714 7.422971 7.300834 6.143229 4.914345 47 H 6.771941 7.925518 8.078726 7.113227 5.803305 48 H 7.827886 8.929389 8.929059 7.816113 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638962 6.474510 7.246090 7.254673 33 H 3.121887 3.604822 4.014642 4.035519 3.598852 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036918 4.994001 5.048546 4.095297 36 H 7.295113 8.312034 9.598533 10.022271 9.203343 37 H 8.338219 9.149169 10.518452 11.160989 10.515024 38 H 10.059376 10.641800 12.027390 12.854195 12.386077 39 H 8.155162 8.195959 9.481304 10.612257 10.588802 40 H 5.896995 6.131482 7.471940 8.478047 8.316517 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487517 5.711462 6.131350 5.425715 46 H 3.320584 3.653291 4.737909 5.443985 5.226283 47 H 4.006247 4.726047 5.640882 5.962966 5.409420 48 H 2.663621 3.188242 3.928235 4.239077 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951914 4.910493 0.000000 35 H 2.824022 7.117038 4.795810 3.492951 0.000000 36 H 7.843570 8.688673 8.556267 5.241772 5.201964 37 H 9.137484 8.315077 9.275426 5.649699 6.813026 38 H 11.038943 9.057754 10.896017 7.036244 8.940051 39 H 9.446151 7.324218 9.455386 5.024251 8.080820 40 H 7.124816 6.403535 7.536327 2.762079 5.623166 41 H 3.368415 5.283108 4.149029 3.165931 4.518272 42 H 3.389596 8.032554 4.802507 6.928984 6.056091 43 H 2.135099 8.047863 4.126003 6.554353 4.566539 44 H 2.794042 5.150831 2.702173 3.633597 2.572183 45 H 4.099031 4.582079 3.798092 2.546472 3.019069 46 H 4.247930 7.379904 6.214283 2.662283 3.061599 47 H 4.429267 8.570761 6.827304 3.900316 2.516914 48 H 3.068387 7.874459 5.718101 3.756729 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309158 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815024 10.103618 7.350904 5.444928 42 H 11.085365 12.244298 13.926226 11.589044 9.497614 43 H 9.711227 11.158572 13.134055 11.550448 9.235043 44 H 6.035334 7.109092 9.065086 8.302752 6.104968 45 H 4.819069 5.519170 7.341710 6.673105 4.592430 46 H 5.809595 6.874465 8.449166 6.369748 4.033465 47 H 5.372393 6.959685 8.856041 7.531686 5.145079 48 H 6.701137 8.108010 9.919667 8.081810 5.695770 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965284 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773866 0.000000 46 H 3.492368 6.400429 6.061850 4.762901 4.395575 47 H 4.894386 6.878350 5.989846 4.918714 4.817702 48 H 3.550523 5.137172 4.551640 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212152662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3075 1697. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1155. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000111 -0.000000992 -0.000000782 2 9 0.000000033 -0.000000271 -0.000000126 3 9 0.000001037 0.000001347 0.000000510 4 8 0.000000322 0.000000274 0.000000206 5 7 -0.000001299 0.000001151 0.000001076 6 7 -0.000000340 -0.000000126 0.000000208 7 7 -0.000001423 0.000001574 0.000002075 8 7 0.000000089 -0.000000432 -0.000000299 9 7 -0.000000260 -0.000000119 0.000000066 10 6 -0.000000511 0.000000574 0.000000908 11 6 -0.000000138 -0.000000754 -0.000000207 12 6 -0.000000629 0.000000008 0.000000303 13 6 0.000000086 0.000000267 -0.000000043 14 6 0.000000288 -0.000000181 -0.000000399 15 6 0.000000853 -0.000000098 -0.000000544 16 6 0.000000061 -0.000000600 -0.000000583 17 6 -0.000000209 -0.000001134 -0.000000780 18 6 -0.000000068 -0.000000618 -0.000000365 19 6 0.000000049 -0.000000313 0.000000227 20 6 -0.000000128 -0.000000558 -0.000000334 21 6 -0.000000467 -0.000000743 -0.000000627 22 6 -0.000000563 -0.000000658 -0.000000239 23 6 -0.000000316 -0.000000272 -0.000000206 24 6 0.000000073 -0.000000022 -0.000000301 25 6 -0.000000050 -0.000000122 -0.000000169 26 6 0.000000233 0.000000367 0.000000116 27 6 0.000000515 0.000000756 0.000000320 28 6 0.000000620 0.000001002 0.000000514 29 6 0.000000665 0.000000817 0.000000234 30 6 0.000000371 0.000000395 0.000000146 31 6 0.000000192 0.000000191 0.000000164 32 1 -0.000001027 0.000000895 0.000001327 33 1 -0.000000625 0.000000402 0.000000742 34 1 0.000000252 0.000000157 0.000000011 35 1 0.000000122 -0.000000439 -0.000000514 36 1 -0.000000329 -0.000001357 -0.000000888 37 1 -0.000000585 -0.000001100 -0.000000555 38 1 -0.000000626 -0.000000915 -0.000000294 39 1 0.000000298 0.000000223 0.000000083 40 1 0.000000302 0.000000057 -0.000000139 41 1 0.000000619 0.000000896 0.000000353 42 1 0.000000762 0.000001012 0.000000368 43 1 0.000000296 0.000000268 0.000000050 44 1 -0.000000593 -0.000000221 0.000000065 45 1 -0.000000621 -0.000000298 0.000000159 46 1 0.000000918 0.000000059 -0.000000484 47 1 0.000000910 -0.000000387 -0.000000839 48 1 0.000000953 0.000000039 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000779 RMS 0.000000111 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -1.18D-11 DEPred=-3.16D-11 R= 3.75D-01 Trust test= 3.75D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.37324314D-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= 2.41177666D-03 Quartic linear search produced a step of -0.36264. Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 -0.00000 -0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 -0.00000 0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 -0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 -0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 -0.00000 0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 -0.00000 0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 -0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 -0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 0.00000 -0.00000 2.61967 R46 2.04629 0.00000 -0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 -0.00000 0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 -0.00000 0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 -0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 0.00000 1.85522 A18 1.92709 0.00000 -0.00000 0.00000 0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 -0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 -0.00000 0.00000 -0.00000 1.91270 A26 1.92543 0.00000 -0.00000 0.00000 -0.00000 1.92543 A27 1.94420 0.00000 -0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 -0.00000 0.00000 0.00000 1.92806 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 0.00000 -0.00000 0.00000 0.00000 1.91133 A31 1.90432 0.00000 -0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A34 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 -0.00000 0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 -0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 0.00000 -0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 -0.00000 0.00000 0.00000 1.92763 A43 2.10807 0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 -0.00000 -0.00000 0.00000 0.00000 2.24718 A45 1.98997 0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 -0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 -0.00000 0.00000 0.00000 2.11603 A49 2.09263 -0.00000 -0.00000 0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 -0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 -0.00000 -0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 -0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 -0.00000 -0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 -0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 -0.00000 0.00000 2.10045 A63 2.10818 0.00000 -0.00000 0.00000 0.00000 2.10818 A64 2.08135 -0.00000 -0.00000 0.00000 -0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 0.00000 0.00000 -0.00000 0.00000 2.09902 A67 2.14066 -0.00000 -0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 -0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A71 2.10291 -0.00000 -0.00000 0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 -0.00000 0.00000 -0.00000 2.07166 A73 2.07604 0.00000 -0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 0.00000 2.13548 A75 2.06365 -0.00000 -0.00000 0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 -0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 -0.00000 0.00000 2.12081 A80 2.08027 -0.00000 -0.00000 0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 -0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 -0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D4 -3.11054 -0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 -0.00000 -0.00000 0.00000 0.00000 1.23605 D6 -0.87257 0.00000 -0.00000 0.00000 0.00000 -0.87256 D7 -2.96942 -0.00000 -0.00000 0.00000 0.00000 -2.96942 D8 0.00363 0.00000 0.00001 0.00000 0.00001 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00001 3.10720 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.542051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972974 6.685679 2 9 0 -2.018491 10.802730 2.800185 3 9 0 2.366572 9.395205 -0.054847 4 8 0 1.083372 8.432579 4.455566 5 7 0 1.115338 11.190445 5.099051 6 7 0 2.097014 10.918150 5.982110 7 7 0 2.730073 12.575621 4.579130 8 7 0 -0.484685 7.382126 6.489049 9 7 0 3.758521 4.215873 11.982154 10 6 0 3.039217 11.773525 5.629303 11 6 0 1.511170 12.175270 4.271192 12 6 0 -0.112704 10.433350 5.106640 13 6 0 -0.057035 9.194296 4.172750 14 6 0 -1.349044 8.335060 4.371641 15 6 0 -1.352187 7.108872 3.451828 16 6 0 -1.469128 7.889817 5.802134 17 6 0 -2.181895 7.279910 8.045559 18 6 0 -0.861542 7.036553 7.767933 19 6 0 2.977808 4.698296 11.269387 20 6 0 0.125555 6.445503 8.681325 21 6 0 -0.111917 6.374144 10.061043 22 6 0 0.817367 5.800540 10.912224 23 6 0 2.015287 5.290119 10.393828 24 6 0 2.267882 5.364766 9.018331 25 6 0 1.329344 5.937688 8.175095 26 6 0 0.056483 9.651382 2.723853 27 6 0 1.173927 9.306741 1.963451 28 6 0 1.281478 9.742294 0.651784 29 6 0 0.308408 10.522346 0.047119 30 6 0 -0.810995 10.873868 0.793768 31 6 0 -0.916158 10.437337 2.103750 32 1 0 3.982968 11.823848 6.155284 33 1 0 0.886171 12.564605 3.479422 34 1 0 0.931532 8.013625 5.323169 35 1 0 -2.212463 8.963238 4.133952 36 1 0 -2.731947 7.071870 8.951969 37 1 0 -1.024052 6.787029 10.479753 38 1 0 0.627611 5.751939 11.979086 39 1 0 3.196236 4.971239 8.618316 40 1 0 1.519978 5.990422 7.109048 41 1 0 1.954608 8.701574 2.407151 42 1 0 0.428275 10.844583 -0.981053 43 1 0 -1.604695 11.481724 0.373485 44 1 0 -0.937375 11.088963 4.820658 45 1 0 -0.265814 10.108336 6.137465 46 1 0 -0.463419 6.500626 3.634175 47 1 0 -2.239529 6.496789 3.633189 48 1 0 -1.354703 7.415220 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898405 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641967 4.240219 4.787178 0.000000 5 N 5.430687 3.905892 5.599209 2.832123 0.000000 6 N 5.895797 5.203398 6.231924 3.088021 1.348193 7 N 7.617024 5.371838 5.632133 4.460010 2.190068 8 N 2.554161 5.259354 7.416518 2.774402 4.358378 9 N 9.345097 12.691300 13.177723 9.032528 10.149294 10 C 7.181368 5.875948 6.198259 4.045357 2.079053 11 C 6.595171 4.062787 5.212973 3.771571 1.346074 12 C 4.082159 3.014664 5.819408 2.420244 1.442685 13 C 4.030379 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001171 5.875671 2.435816 3.841292 15 C 3.714195 3.809617 5.599398 2.948157 5.045915 16 C 1.736538 4.218834 7.161216 2.936510 4.250639 17 C 1.714008 6.320673 9.527833 4.987852 5.903045 18 C 2.541483 6.340437 8.785206 4.086974 5.318440 19 C 8.186119 11.573872 12.274887 7.997619 9.148215 20 C 3.980877 7.626937 9.489131 4.766857 6.027174 21 C 4.697981 8.715931 10.844397 6.089929 7.023124 22 C 6.071661 9.943298 11.644668 6.977594 7.933022 23 C 6.761600 10.213896 11.231650 6.782808 7.978623 24 C 6.292324 9.306438 9.928582 5.624355 7.115311 25 C 4.977394 7.985379 8.986780 4.485519 6.090919 26 C 5.255760 2.374225 3.622611 2.353468 3.021830 27 C 6.417353 3.623484 2.346008 2.642536 3.658383 28 C 7.585749 4.077983 1.340607 4.027823 4.680057 29 C 7.827125 3.615584 2.348804 4.939847 5.159410 30 C 6.910547 2.342822 3.606040 4.791376 4.727203 31 C 5.590323 1.354131 4.064713 3.680789 3.696752 32 H 7.958644 6.951035 6.861251 4.774663 3.120918 33 H 6.794840 3.464481 4.972699 4.250339 2.136359 34 H 4.125038 4.779874 5.735081 0.975353 3.190016 35 H 2.837852 2.280415 6.220948 3.353738 4.118996 36 H 2.449669 7.229992 10.607333 6.051927 6.827096 37 H 4.422243 8.722988 11.369992 6.590895 7.274545 38 H 6.770291 10.805766 12.693026 7.999806 8.783513 39 H 7.118048 9.749375 9.771570 5.811502 7.442707 40 H 4.918930 7.365146 7.976883 3.632592 5.589639 41 H 6.558009 4.511634 2.590806 2.242189 3.761008 42 H 8.861003 4.504018 2.591438 5.983623 6.128568 43 H 7.348251 2.553651 4.506439 5.760762 5.460256 44 H 4.157630 2.309341 6.128249 3.357542 2.073989 45 H 3.482603 3.832949 6.766294 2.730797 2.038834 46 H 4.209664 4.649934 5.476890 2.607621 5.160692 47 H 3.466765 4.391342 6.574085 3.932589 5.952671 48 H 4.608268 3.474721 4.879411 3.345556 5.255736 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407451 6.399597 0.000000 9 N 9.147768 11.213735 7.629165 0.000000 10 C 1.320563 1.357126 5.695738 9.899203 0.000000 11 C 2.202454 1.319406 5.645933 11.307587 2.083457 12 C 2.425764 3.598468 3.370369 10.045700 3.464658 13 C 3.299300 4.400736 2.971882 10.016484 4.284945 14 C 4.597964 5.887665 2.477623 10.048623 5.715032 15 C 5.727993 6.915272 3.170479 10.356410 6.766447 16 C 4.681940 6.409819 1.303353 8.889253 5.953002 17 C 5.983617 8.011748 2.305145 7.757168 7.300061 18 C 5.197020 7.331400 1.377311 6.860093 6.498351 19 C 8.210827 10.337947 6.484091 1.162016 9.048380 20 C 5.583635 7.822395 2.460840 5.391211 6.796476 21 C 6.493463 8.751376 3.730164 4.830020 7.663112 22 C 7.220350 9.469332 4.874549 3.508034 8.277827 23 C 7.151551 9.348806 5.086616 2.591456 8.110714 24 C 6.331502 8.480363 4.247781 3.510869 7.290588 25 C 5.495771 7.678226 2.867029 4.833141 6.592550 26 C 4.047803 4.375078 4.429344 11.356319 4.673525 27 C 4.427003 4.466424 5.190008 11.531326 4.796124 28 C 5.519068 5.054722 6.539372 12.847348 5.656080 29 C 6.211271 5.533491 7.210300 13.932692 6.339049 30 C 5.947888 5.455648 6.688420 13.798165 6.246273 31 C 4.934780 4.898445 5.362026 12.575456 5.464422 32 H 2.099310 2.149225 6.308741 9.585618 1.081598 33 H 3.231160 2.146964 6.147779 12.257576 3.143788 34 H 3.198252 4.959854 1.940036 8.170487 4.321216 35 H 5.080251 6.138090 3.321386 10.944605 6.141167 36 H 6.850751 8.902059 3.348495 7.711350 8.151810 37 H 6.858280 9.078468 4.070722 5.633920 8.056188 38 H 8.050628 10.283109 5.833971 3.487421 9.077174 39 H 6.597244 8.623164 4.888286 3.493157 7.431686 40 H 5.087777 7.157490 2.517919 5.648651 6.159709 41 H 4.208779 4.508556 4.934874 10.726429 4.582087 42 H 7.160708 6.261821 8.283992 14.935698 7.167758 43 H 6.743659 6.137937 7.447231 14.707748 7.019593 44 H 3.253561 3.964677 4.090121 10.980793 4.115315 45 H 2.502576 4.182253 2.757487 9.223708 3.735548 46 H 5.619887 6.927979 2.987942 9.629829 6.637203 47 H 6.623554 7.908473 3.466877 10.530166 7.726162 48 H 6.082413 6.931896 4.177894 11.320042 6.979338 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439767 2.965326 2.520032 1.502987 2.479412 17 C 7.200634 4.781524 4.814411 3.912116 4.671191 18 C 6.653073 4.379665 4.269476 3.668593 4.344505 19 C 10.345574 8.967807 8.932332 8.917769 9.256023 20 C 7.362027 5.360789 5.283602 4.931353 5.474616 21 C 8.355229 6.404940 6.529032 6.143693 6.764599 22 C 9.231568 7.485503 7.596227 7.341413 7.878845 23 C 9.227465 7.676948 7.631444 7.540366 7.927112 24 C 8.336121 6.830744 6.599258 6.595190 6.865330 25 C 7.360771 5.630798 5.342874 5.233298 5.556215 26 C 3.298543 2.513518 1.523521 2.534446 2.996441 27 C 3.697007 3.578311 2.531584 3.620625 3.664307 28 C 4.367178 4.718797 3.806458 4.768363 4.659544 29 C 4.692716 5.077796 4.349493 5.121802 5.099159 30 C 4.379335 4.391188 3.847979 4.419980 4.640406 31 C 3.689191 3.108521 2.562031 3.122545 3.617473 32 H 3.127793 4.450581 5.212160 6.616900 7.616006 33 H 1.081251 2.861440 3.567818 4.866343 5.897120 34 H 4.331504 2.644312 1.922164 2.491938 3.088020 35 H 4.919494 2.741594 2.168124 1.093890 2.155004 36 H 8.121478 5.739907 5.873736 4.948482 5.670684 37 H 8.602716 6.557175 6.819702 6.309600 7.042938 38 H 10.072313 8.348304 8.559056 8.273626 8.858611 39 H 8.581084 7.288046 6.941257 7.071712 7.207650 40 H 6.804841 5.139543 4.623162 4.606735 4.782835 41 H 3.967096 3.815765 2.721548 3.861045 3.816142 42 H 5.525348 6.125503 5.433292 6.173160 6.064323 43 H 5.038029 5.072266 4.697019 5.094321 5.353671 44 H 2.734474 1.091648 2.187360 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726908 4.170088 46 H 6.042051 4.213961 2.776881 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861902 4.238158 2.825153 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736402 6.609111 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027771 2.501814 3.716849 1.401822 22 C 5.975463 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204804 4.268665 1.429442 2.799761 24 C 5.539409 4.941112 3.761870 2.452637 2.423042 25 C 4.156103 3.761269 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300163 6.765642 27 C 4.871232 7.236133 6.556592 10.540029 7.376693 28 C 6.125652 8.527965 7.909055 11.876571 8.756627 29 C 6.573434 8.982763 8.551637 12.922250 9.550057 30 C 5.866978 8.208798 7.960309 12.737006 9.094015 31 C 4.524784 6.846643 6.606911 11.493844 7.764302 32 H 6.732508 7.888349 6.999150 8.828243 7.084286 33 H 5.726785 7.628278 7.211462 11.266646 8.067325 34 H 2.451103 4.200378 3.185382 7.108879 3.792864 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603453 2.937840 37 H 4.826423 2.740225 2.728120 4.582708 2.161615 38 H 6.864516 5.069582 4.647754 2.671565 3.407098 39 H 6.181796 5.880673 4.631872 2.674021 3.406832 40 H 3.774981 4.030347 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280205 9.778159 6.913794 42 H 7.638220 10.049856 9.628576 13.940956 10.620974 43 H 6.510791 8.766363 8.659658 13.628460 9.868004 44 H 3.388302 5.143704 5.011407 9.887132 6.131581 45 H 2.546024 3.913078 3.528338 8.131804 4.476689 46 H 2.764298 4.797994 4.187323 8.566615 5.081698 47 H 2.690421 4.481697 4.391617 9.421608 5.574938 48 H 3.434131 5.704592 5.400961 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037599 9.080603 9.038034 7.930058 6.717718 27 C 8.707727 9.617750 9.376162 8.155198 7.068182 28 C 10.090596 11.001339 10.736283 9.493938 8.430749 29 C 10.847253 11.857697 11.719386 10.531990 9.387512 30 C 10.325629 11.435619 11.459812 10.366925 9.134052 31 C 8.970777 10.104167 10.188847 9.147705 7.883548 32 H 7.856354 8.302394 8.032848 7.270372 6.765222 33 H 9.090419 10.050067 10.099607 9.188380 8.133988 34 H 5.120950 6.012347 5.856927 4.738830 3.549823 35 H 6.800448 8.070160 8.399507 7.541860 6.166780 36 H 2.929407 4.249295 5.271606 5.283645 4.287655 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262536 9.057901 8.684971 7.412161 6.426445 42 H 11.924953 12.924542 12.757688 11.549902 10.427108 43 H 11.052806 12.215042 12.322643 11.275966 10.010496 44 H 7.097360 8.255526 8.567673 7.788489 6.551785 45 H 5.418702 6.521404 6.821676 6.100858 4.908235 46 H 6.437715 7.422972 7.300837 6.143234 4.914351 47 H 6.771933 7.925511 8.078722 7.113226 5.803305 48 H 7.827886 8.929389 8.929061 7.816116 6.534957 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649036 5.638972 6.474522 7.246101 7.254681 33 H 3.121880 3.604809 4.014629 4.035509 3.598848 34 H 3.194433 3.608131 4.993255 5.875259 5.633194 35 H 2.758630 4.036918 4.994001 5.048546 4.095296 36 H 7.295112 8.312033 9.598532 10.022270 9.203341 37 H 8.338229 9.149178 10.518461 11.160998 10.515035 38 H 10.059383 10.641806 12.027395 12.854201 12.386084 39 H 8.155151 8.195947 9.481292 10.612245 10.588791 40 H 5.896981 6.131468 7.471927 8.478035 8.316505 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974613 4.910839 4.965854 4.034611 45 H 3.459108 4.487517 5.711462 6.131349 5.425713 46 H 3.320580 3.653287 4.737904 5.443980 5.226277 47 H 4.006248 4.726049 5.640884 5.962968 5.409422 48 H 2.663623 3.188247 3.928239 4.239078 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506825 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951916 4.910487 0.000000 35 H 2.824021 7.117038 4.795809 3.492951 0.000000 36 H 7.843568 8.688661 8.556266 5.241772 5.201963 37 H 9.137494 8.315096 9.275449 5.649708 6.813031 38 H 11.038950 9.057768 10.896034 7.036250 8.940055 39 H 9.446140 7.324188 9.455360 5.024240 8.080816 40 H 7.124803 6.403503 7.536297 2.762061 5.623161 41 H 3.368415 5.283118 4.149015 3.165930 4.518272 42 H 3.389596 8.032566 4.802498 6.928983 6.056091 43 H 2.135099 8.047871 4.126002 6.554352 4.566538 44 H 2.794039 5.150831 2.702176 3.633598 2.572182 45 H 4.099029 4.582079 3.798094 2.546475 3.019065 46 H 4.247925 7.379908 6.214272 2.662284 3.061599 47 H 4.429268 8.570764 6.827301 3.900315 2.516916 48 H 3.068386 7.874469 5.718096 3.756733 2.475625 36 37 38 39 40 36 H 0.000000 37 H 2.309148 0.000000 38 H 4.710869 2.459147 0.000000 39 H 6.298201 4.957104 4.301407 0.000000 40 H 4.758650 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815032 10.103623 7.350891 5.444913 42 H 11.085364 12.244308 13.926233 11.589032 9.497601 43 H 9.711225 11.158582 13.134062 11.550437 9.235031 44 H 6.035333 7.109113 9.065103 8.302740 6.104952 45 H 4.819063 5.519191 7.341726 6.673094 4.592412 46 H 5.809601 6.874465 8.449166 6.369753 4.033474 47 H 5.372394 6.959674 8.856031 7.531689 5.145084 48 H 6.701138 8.108010 9.919666 8.081814 5.695775 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459619 5.965281 4.514081 0.000000 45 H 4.563386 7.190071 6.074723 1.773867 0.000000 46 H 3.492365 6.400423 6.061844 4.762900 4.395575 47 H 4.894387 6.878352 5.989847 4.918715 4.817699 48 H 3.550530 5.137173 4.551637 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214653463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000014 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3408 3296. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000968 -0.000000803 2 9 -0.000000025 -0.000000216 -0.000000147 3 9 0.000000972 0.000001369 0.000000554 4 8 0.000000200 0.000000292 0.000000237 5 7 -0.000000321 0.000000234 0.000000470 6 7 -0.000000839 0.000000449 0.000000946 7 7 -0.000000889 0.000000871 0.000001027 8 7 0.000000073 -0.000000271 -0.000000275 9 7 -0.000000230 -0.000000060 0.000000078 10 6 -0.000001007 0.000000463 0.000000972 11 6 -0.000000815 0.000000639 0.000000915 12 6 -0.000000474 -0.000000121 0.000000236 13 6 0.000000082 0.000000092 0.000000026 14 6 0.000000227 -0.000000261 -0.000000369 15 6 0.000000846 -0.000000117 -0.000000594 16 6 0.000000212 -0.000000607 -0.000000451 17 6 -0.000000262 -0.000001158 -0.000000749 18 6 -0.000000067 -0.000000611 -0.000000620 19 6 -0.000000338 -0.000000227 -0.000000094 20 6 -0.000000166 -0.000000568 -0.000000337 21 6 -0.000000353 -0.000000751 -0.000000338 22 6 -0.000000377 -0.000000749 -0.000000318 23 6 -0.000000231 -0.000000252 -0.000000158 24 6 0.000000092 -0.000000037 -0.000000021 25 6 0.000000145 -0.000000307 -0.000000201 26 6 0.000000257 0.000000373 0.000000150 27 6 0.000000590 0.000000744 0.000000235 28 6 0.000000654 0.000001000 0.000000424 29 6 0.000000616 0.000000833 0.000000306 30 6 0.000000405 0.000000413 0.000000067 31 6 0.000000198 0.000000189 0.000000019 32 1 -0.000001001 0.000000850 0.000001280 33 1 -0.000000615 0.000000444 0.000000739 34 1 0.000000183 0.000000185 0.000000017 35 1 0.000000141 -0.000000514 -0.000000491 36 1 -0.000000370 -0.000001374 -0.000000860 37 1 -0.000000613 -0.000001113 -0.000000553 38 1 -0.000000666 -0.000000914 -0.000000386 39 1 0.000000243 0.000000281 0.000000067 40 1 0.000000310 0.000000080 -0.000000128 41 1 0.000000602 0.000000894 0.000000355 42 1 0.000000752 0.000001008 0.000000384 43 1 0.000000309 0.000000263 0.000000047 44 1 -0.000000524 -0.000000252 0.000000104 45 1 -0.000000548 -0.000000208 0.000000103 46 1 0.000000911 0.000000049 -0.000000457 47 1 0.000000916 -0.000000385 -0.000000875 48 1 0.000000955 0.000000028 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001374 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000035 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -3.46D-11 DEPred=-1.54D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.33128646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.065908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961775 7.972965 6.685674 2 9 0 -2.018490 10.802728 2.800188 3 9 0 2.366575 9.395215 -0.054846 4 8 0 1.083375 8.432579 4.455566 5 7 0 1.115334 11.190448 5.099053 6 7 0 2.097015 10.918152 5.982104 7 7 0 2.730058 12.575635 4.579132 8 7 0 -0.484683 7.382123 6.489047 9 7 0 3.758515 4.215872 11.982159 10 6 0 3.039213 11.773533 5.629296 11 6 0 1.511154 12.175283 4.271199 12 6 0 -0.112705 10.433347 5.106643 13 6 0 -0.057033 9.194295 4.172751 14 6 0 -1.349040 8.335056 4.371639 15 6 0 -1.352177 7.108868 3.451825 16 6 0 -1.469125 7.889811 5.802130 17 6 0 -2.181895 7.279902 8.045554 18 6 0 -0.861541 7.036549 7.767930 19 6 0 2.977803 4.698293 11.269391 20 6 0 0.125556 6.445500 8.681324 21 6 0 -0.111902 6.374178 10.061046 22 6 0 0.817380 5.800573 10.912229 23 6 0 2.015283 5.290116 10.393830 24 6 0 2.267865 5.364727 9.018329 25 6 0 1.329328 5.937649 8.175090 26 6 0 0.056486 9.651384 2.723854 27 6 0 1.173930 9.306746 1.963451 28 6 0 1.281480 9.742301 0.651786 29 6 0 0.308410 10.522352 0.047122 30 6 0 -0.810995 10.873872 0.793771 31 6 0 -0.916156 10.437338 2.103753 32 1 0 3.982967 11.823856 6.155271 33 1 0 0.886149 12.564620 3.479436 34 1 0 0.931537 8.013624 5.323169 35 1 0 -2.212460 8.963231 4.133948 36 1 0 -2.731948 7.071856 8.951963 37 1 0 -1.024023 6.787094 10.479757 38 1 0 0.627637 5.752001 11.979094 39 1 0 3.196206 4.971172 8.618311 40 1 0 1.519950 5.990356 7.109040 41 1 0 1.954612 8.701579 2.407151 42 1 0 0.428276 10.844592 -0.981050 43 1 0 -1.604695 11.481728 0.373490 44 1 0 -0.937379 11.088957 4.820664 45 1 0 -0.265811 10.108331 6.137468 46 1 0 -0.463411 6.500621 3.634178 47 1 0 -2.239521 6.496786 3.633178 48 1 0 -1.354685 7.415217 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898403 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787180 0.000000 5 N 5.430689 3.905887 5.599209 2.832126 0.000000 6 N 5.895803 5.203393 6.231915 3.088019 1.348193 7 N 7.617025 5.371829 5.632135 4.460017 2.190068 8 N 2.554162 5.259353 7.416519 2.774402 4.358380 9 N 9.345095 12.691299 13.177731 9.032530 10.149299 10 C 7.181372 5.875940 6.198250 4.045357 2.079052 11 C 6.595169 4.062779 5.212983 3.771580 1.346074 12 C 4.082158 3.014663 5.819409 2.420244 1.442685 13 C 4.030379 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714195 3.809620 5.599396 2.948155 5.045915 16 C 1.736539 4.218832 7.161216 2.936510 4.250641 17 C 1.714008 6.320671 9.527834 4.987852 5.903047 18 C 2.541483 6.340434 8.785207 4.086974 5.318442 19 C 8.186118 11.573870 12.274894 7.997622 9.148221 20 C 3.980877 7.626935 9.489134 4.766858 6.027177 21 C 4.697982 8.715916 10.844390 6.089918 7.023101 22 C 6.071661 9.943286 11.644663 6.977585 7.933004 23 C 6.761598 10.213894 11.231655 6.782810 7.978628 24 C 6.292322 9.306448 9.928599 5.624370 7.115341 25 C 4.977392 7.985390 8.986796 4.485535 6.090952 26 C 5.255759 2.374225 3.622611 2.353468 3.021828 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585748 4.077983 1.340607 4.027824 4.680055 29 C 7.827123 3.615584 2.348804 4.939848 5.159407 30 C 6.910545 2.342822 3.606040 4.791377 4.727199 31 C 5.590321 1.354131 4.064713 3.680789 3.696748 32 H 7.958651 6.951027 6.861237 4.774661 3.120917 33 H 6.794834 3.464472 4.972719 4.250352 2.136359 34 H 4.125039 4.779874 5.735083 0.975353 3.190019 35 H 2.837852 2.280415 6.220946 3.353738 4.118997 36 H 2.449670 7.229990 10.607334 6.051928 6.827099 37 H 4.422244 8.722962 11.369974 6.590874 7.274500 38 H 6.770292 10.805747 12.693015 7.999792 8.783481 39 H 7.118046 9.749393 9.771597 5.811526 7.442755 40 H 4.918926 7.365168 7.976911 3.632626 5.589698 41 H 6.558010 4.511634 2.590806 2.242191 3.761009 42 H 8.861001 4.504017 2.591438 5.983624 6.128565 43 H 7.348248 2.553650 4.506439 5.760762 5.460251 44 H 4.157625 2.309340 6.128252 3.357542 2.073989 45 H 3.482605 3.832950 6.766295 2.730795 2.038834 46 H 4.209661 4.649939 5.476896 2.607621 5.160695 47 H 3.466768 4.391340 6.574080 3.932589 5.952672 48 H 4.608271 3.474726 4.879403 3.345548 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407455 6.399602 0.000000 9 N 9.147776 11.213750 7.629165 0.000000 10 C 1.320563 1.357126 5.695743 9.899217 0.000000 11 C 2.202454 1.319406 5.645936 11.307597 2.083457 12 C 2.425764 3.598468 3.370367 10.045699 3.464658 13 C 3.299298 4.400737 2.971882 10.016485 4.284942 14 C 4.597965 5.887666 2.477623 10.048623 5.715032 15 C 5.727991 6.915273 3.170479 10.356409 6.766445 16 C 4.681944 6.409822 1.303353 8.889253 5.953006 17 C 5.983625 8.011752 2.305145 7.757166 7.300068 18 C 5.197026 7.331405 1.377311 6.860092 6.498358 19 C 8.210836 10.337962 6.484091 1.162016 9.048395 20 C 5.583642 7.822402 2.460840 5.391210 6.796485 21 C 6.493442 8.751354 3.730160 4.830020 7.663091 22 C 7.220333 9.469315 4.874546 3.508034 8.277812 23 C 7.151559 9.348819 5.086615 2.591456 8.110728 24 C 6.331539 8.480407 4.247784 3.510868 7.290632 25 C 5.495811 7.678270 2.867033 4.833140 6.592595 26 C 4.047796 4.375076 4.429344 11.356321 4.673518 27 C 4.426995 4.466426 5.190008 11.531331 4.796117 28 C 5.519060 5.054721 6.539373 12.847353 5.656071 29 C 6.211262 5.533486 7.210301 13.932696 6.339038 30 C 5.947880 5.455640 6.688420 13.798167 6.246262 31 C 4.934773 4.898438 5.362025 12.575456 5.464413 32 H 2.099310 2.149225 6.308747 9.585636 1.081598 33 H 3.231160 2.146963 6.147781 12.257584 3.143788 34 H 3.198253 4.959861 1.940037 8.170488 4.321218 35 H 5.080253 6.138090 3.321387 10.944605 6.141167 36 H 6.850761 8.902064 3.348495 7.711345 8.151820 37 H 6.858236 9.078421 4.070714 5.633921 8.056142 38 H 8.050595 10.283074 5.833967 3.487421 9.077141 39 H 6.597301 8.623232 4.888291 3.493157 7.431754 40 H 5.087845 7.157563 2.517927 5.648651 6.159784 41 H 4.208772 4.508562 4.934876 10.726436 4.582082 42 H 7.160699 6.261815 8.283992 14.935702 7.167747 43 H 6.743651 6.137927 7.447230 14.707749 7.019582 44 H 3.253562 3.964675 4.090117 10.980789 4.115315 45 H 2.502578 4.182253 2.757485 9.223703 3.735548 46 H 5.619886 6.927986 2.987939 9.629825 6.637203 47 H 6.623555 7.908474 3.466881 10.530170 7.726162 48 H 6.082405 6.931892 4.177892 11.320038 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200634 4.781523 4.814410 3.912116 4.671192 18 C 6.653074 4.379662 4.269475 3.668593 4.344505 19 C 10.345584 8.967806 8.932332 8.917769 9.256022 20 C 7.362031 5.360787 5.283602 4.931353 5.474616 21 C 8.355205 6.404917 6.529019 6.143688 6.764603 22 C 9.231550 7.485484 7.596217 7.341410 7.878848 23 C 9.227474 7.676946 7.631444 7.540366 7.927111 24 C 8.336157 6.830762 6.599270 6.595194 6.865326 25 C 7.360808 5.630819 5.342889 5.233302 5.556209 26 C 3.298545 2.513518 1.523521 2.534446 2.996441 27 C 3.697015 3.578312 2.531584 3.620625 3.664306 28 C 4.367185 4.718798 3.806458 4.768363 4.659543 29 C 4.692718 5.077796 4.349494 5.121801 5.099159 30 C 4.379332 4.391189 3.847979 4.419979 4.640407 31 C 3.689188 3.108520 2.562030 3.122545 3.617475 32 H 3.127792 4.450581 5.212157 6.616900 7.616002 33 H 1.081251 2.861440 3.567824 4.866344 5.897125 34 H 4.331513 2.644312 1.922165 2.491939 3.088019 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121479 5.739907 5.873736 4.948482 5.670684 37 H 8.602668 6.557135 6.819679 6.309591 7.042944 38 H 10.072279 8.348275 8.559040 8.273621 8.858616 39 H 8.581142 7.288077 6.941278 7.071718 7.207643 40 H 6.804905 5.139584 4.623191 4.606743 4.782824 41 H 3.967108 3.815767 2.721549 3.861044 3.816140 42 H 5.525349 6.125503 5.433292 6.173159 6.064323 43 H 5.038023 5.072266 4.697019 5.094320 5.353673 44 H 2.734471 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042060 4.213963 2.776884 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861901 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027774 2.501814 3.716849 1.401822 22 C 5.975461 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268665 1.429442 2.799761 24 C 5.539411 4.941108 3.761870 2.452637 2.423041 25 C 4.156106 3.761264 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300165 6.765642 27 C 4.871232 7.236134 6.556593 10.540033 7.376695 28 C 6.125651 8.527965 7.909055 11.876577 8.756629 29 C 6.573433 8.982762 8.551637 12.922254 9.550058 30 C 5.866977 8.208797 7.960308 12.737008 9.094014 31 C 4.524783 6.846641 6.606910 11.493845 7.764302 32 H 6.732513 7.888360 6.999160 8.828262 7.084298 33 H 5.726785 7.628275 7.211461 11.266654 8.067327 34 H 2.451104 4.200380 3.185382 7.108880 3.792865 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603448 2.937838 37 H 4.826416 2.740232 2.728119 4.582709 2.161615 38 H 6.864512 5.069585 4.647754 2.671565 3.407098 39 H 6.181800 5.880668 4.631872 2.674021 3.406832 40 H 3.774985 4.030341 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280207 9.778165 6.913797 42 H 7.638219 10.049855 9.628576 13.940960 10.620975 43 H 6.510790 8.766360 8.659656 13.628461 9.868003 44 H 3.388298 5.143699 5.011401 9.887129 6.131576 45 H 2.546026 3.913079 3.528335 8.131800 4.476685 46 H 2.764295 4.797990 4.187319 8.566611 5.081694 47 H 2.690424 4.481702 4.391622 9.421613 5.574943 48 H 3.434131 5.704594 5.400961 10.235585 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037588 9.080594 9.038035 7.930071 6.717732 27 C 8.707718 9.617744 9.376165 8.155213 7.068198 28 C 10.090587 11.001332 10.736287 9.493954 8.430764 29 C 10.847243 11.857689 11.719389 10.532004 9.387526 30 C 10.325617 11.435609 11.459813 10.366938 9.134065 31 C 8.970764 10.104157 10.188847 9.147717 7.883561 32 H 7.856336 8.302380 8.032865 7.270421 6.765271 33 H 9.090394 10.050048 10.099614 9.188413 8.134022 34 H 5.120940 6.012339 5.856928 4.738843 3.549840 35 H 6.800443 8.070156 8.399507 7.541864 6.166785 36 H 2.929413 4.249298 5.271602 5.283637 4.287647 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262529 9.057896 8.684976 7.412178 6.426462 42 H 11.924943 12.924535 12.757691 11.549917 10.427122 43 H 11.052794 12.215031 12.322643 11.275977 10.010508 44 H 7.097335 8.255504 8.567669 7.788503 6.551802 45 H 5.418676 6.521382 6.821672 6.100873 4.908254 46 H 6.437716 7.422973 7.300832 6.143224 4.914340 47 H 6.771948 7.925524 8.078727 7.113222 5.803299 48 H 7.827887 8.929390 8.929058 7.816110 6.534950 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649027 5.638961 6.474508 7.246086 7.254669 33 H 3.121888 3.604826 4.014645 4.035520 3.598850 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295112 8.312033 9.598532 10.022269 9.203340 37 H 8.338206 9.149159 10.518442 11.160977 10.515011 38 H 10.059367 10.641793 12.027383 12.854187 12.386068 39 H 8.155173 8.195972 9.481317 10.612269 10.588812 40 H 5.897008 6.131497 7.471954 8.478060 8.316529 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320586 3.653293 4.737911 5.443987 5.226284 47 H 4.006246 4.726046 5.640880 5.962964 5.409418 48 H 2.663620 3.188239 3.928232 4.239075 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506814 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951918 4.910496 0.000000 35 H 2.824020 7.117039 4.795808 3.492952 0.000000 36 H 7.843567 8.688674 8.556262 5.241773 5.201964 37 H 9.137470 8.315052 9.275401 5.649689 6.813020 38 H 11.038933 9.057736 10.895999 7.036237 8.940048 39 H 9.446161 7.324264 9.455414 5.024261 8.080824 40 H 7.124827 6.403581 7.536357 2.762097 5.623170 41 H 3.368415 5.283109 4.149035 3.165932 4.518272 42 H 3.389596 8.032550 4.802508 6.928984 6.056089 43 H 2.135099 8.047858 4.125999 6.554353 4.566536 44 H 2.794040 5.150831 2.702171 3.633598 2.572182 45 H 4.099030 4.582080 3.798092 2.546473 3.019071 46 H 4.247931 7.379906 6.214285 2.662283 3.061599 47 H 4.429265 8.570763 6.827303 3.900317 2.516913 48 H 3.068387 7.874458 5.718100 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309167 0.000000 38 H 4.710876 2.459148 0.000000 39 H 6.298190 4.957104 4.301407 0.000000 40 H 4.758638 4.297478 4.956860 2.475171 0.000000 41 H 8.213062 8.815015 10.103612 7.350919 5.444945 42 H 11.085363 12.244287 13.926218 11.589056 9.497627 43 H 9.711224 11.158558 13.134045 11.550458 9.235053 44 H 6.035329 7.109069 9.065070 8.302767 6.104987 45 H 4.819065 5.519147 7.341694 6.673122 4.592452 46 H 5.809596 6.874468 8.449169 6.369741 4.033455 47 H 5.372397 6.959695 8.856049 7.531678 5.145066 48 H 6.701139 8.108012 9.919668 8.081806 5.695764 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514082 0.000000 45 H 4.563386 7.190072 6.074724 1.773867 0.000000 46 H 3.492370 6.400430 6.061851 4.762900 4.395575 47 H 4.894385 6.878347 5.989843 4.918712 4.817702 48 H 3.550520 5.137170 4.551640 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212457914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001128 -0.000000712 2 9 0.000000005 -0.000000219 -0.000000191 3 9 0.000000966 0.000001378 0.000000541 4 8 0.000000251 0.000000417 0.000000035 5 7 -0.000001006 0.000000378 0.000000636 6 7 -0.000000669 0.000000240 0.000000474 7 7 -0.000000866 0.000000651 0.000001276 8 7 0.000000180 -0.000000423 -0.000000450 9 7 -0.000000248 -0.000000158 0.000000094 10 6 -0.000000707 0.000001009 0.000001137 11 6 -0.000000611 0.000000281 0.000000771 12 6 -0.000000363 -0.000000004 0.000000187 13 6 0.000000126 0.000000129 -0.000000020 14 6 0.000000337 -0.000000245 -0.000000434 15 6 0.000000781 -0.000000158 -0.000000564 16 6 -0.000000118 -0.000000437 -0.000000586 17 6 -0.000000243 -0.000001048 -0.000000774 18 6 -0.000000216 -0.000000701 -0.000000185 19 6 -0.000000247 -0.000000075 -0.000000075 20 6 -0.000000104 -0.000000560 -0.000000339 21 6 -0.000000420 -0.000000808 -0.000000523 22 6 -0.000000503 -0.000000700 -0.000000341 23 6 -0.000000132 -0.000000399 -0.000000041 24 6 0.000000084 -0.000000033 -0.000000074 25 6 -0.000000004 -0.000000093 -0.000000177 26 6 0.000000336 0.000000337 0.000000013 27 6 0.000000387 0.000000790 0.000000449 28 6 0.000000766 0.000000940 0.000000419 29 6 0.000000641 0.000000825 0.000000242 30 6 0.000000279 0.000000426 0.000000226 31 6 0.000000275 0.000000124 0.000000125 32 1 -0.000001044 0.000000853 0.000001289 33 1 -0.000000644 0.000000435 0.000000746 34 1 0.000000145 0.000000169 0.000000092 35 1 0.000000181 -0.000000476 -0.000000457 36 1 -0.000000326 -0.000001328 -0.000000931 37 1 -0.000000599 -0.000001153 -0.000000567 38 1 -0.000000660 -0.000000947 -0.000000359 39 1 0.000000292 0.000000281 0.000000065 40 1 0.000000343 0.000000072 -0.000000154 41 1 0.000000602 0.000000903 0.000000370 42 1 0.000000775 0.000001023 0.000000335 43 1 0.000000293 0.000000283 0.000000018 44 1 -0.000000533 -0.000000255 0.000000126 45 1 -0.000000582 -0.000000275 0.000000138 46 1 0.000000922 0.000000077 -0.000000487 47 1 0.000000917 -0.000000411 -0.000000860 48 1 0.000000949 0.000000010 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000565 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 0.000000048 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= 1.32D-11 DEPred=-1.07D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.25635444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177669D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 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0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 -0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000020 0.000004 NO Predicted change in Energy=-9.120070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972966 6.685676 2 9 0 -2.018489 10.802733 2.800188 3 9 0 2.366568 9.395204 -0.054849 4 8 0 1.083373 8.432579 4.455565 5 7 0 1.115340 11.190446 5.099050 6 7 0 2.097019 10.918150 5.982105 7 7 0 2.730073 12.575623 4.579126 8 7 0 -0.484684 7.382129 6.489050 9 7 0 3.758519 4.215875 11.982157 10 6 0 3.039221 11.773525 5.629296 11 6 0 1.511169 12.175272 4.271191 12 6 0 -0.112702 10.433350 5.106642 13 6 0 -0.057034 9.194297 4.172751 14 6 0 -1.349043 8.335061 4.371642 15 6 0 -1.352185 7.108873 3.451829 16 6 0 -1.469127 7.889817 5.802134 17 6 0 -2.181898 7.279902 8.045555 18 6 0 -0.861543 7.036551 7.767933 19 6 0 2.977807 4.698298 11.269390 20 6 0 0.125555 6.445502 8.681326 21 6 0 -0.111918 6.374145 10.061043 22 6 0 0.817365 5.800541 10.912225 23 6 0 2.015286 5.290120 10.393830 24 6 0 2.267881 5.364765 9.018334 25 6 0 1.329343 5.937686 8.175096 26 6 0 0.056483 9.651383 2.723854 27 6 0 1.173926 9.306741 1.963450 28 6 0 1.281476 9.742294 0.651783 29 6 0 0.308406 10.522347 0.047120 30 6 0 -0.810996 10.873871 0.793770 31 6 0 -0.916157 10.437339 2.103753 32 1 0 3.982973 11.823848 6.155275 33 1 0 0.886168 12.564607 3.479423 34 1 0 0.931534 8.013625 5.323169 35 1 0 -2.212462 8.963238 4.133953 36 1 0 -2.731951 7.071856 8.951963 37 1 0 -1.024053 6.787031 10.479753 38 1 0 0.627609 5.751941 11.979087 39 1 0 3.196236 4.971238 8.618319 40 1 0 1.519978 5.990419 7.109049 41 1 0 1.954606 8.701573 2.407150 42 1 0 0.428272 10.844585 -0.981053 43 1 0 -1.604696 11.481728 0.373488 44 1 0 -0.937374 11.088963 4.820662 45 1 0 -0.265809 10.108336 6.137467 46 1 0 -0.463419 6.500625 3.634178 47 1 0 -2.239529 6.496791 3.633187 48 1 0 -1.354698 7.415221 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240218 4.787179 0.000000 5 N 5.430695 3.905890 5.599209 2.832124 0.000000 6 N 5.895807 5.203395 6.231920 3.088019 1.348193 7 N 7.617031 5.371834 5.632133 4.460011 2.190068 8 N 2.554161 5.259353 7.416518 2.774403 4.358378 9 N 9.345096 12.691299 13.177728 9.032529 10.149296 10 C 7.181377 5.875944 6.198256 4.045357 2.079053 11 C 6.595178 4.062782 5.212975 3.771572 1.346074 12 C 4.082165 3.014664 5.819409 2.420244 1.442685 13 C 4.030382 2.884146 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875669 2.435816 3.841293 15 C 3.714191 3.809619 5.599395 2.948157 5.045915 16 C 1.736538 4.218833 7.161215 2.936511 4.250641 17 C 1.714008 6.320674 9.527833 4.987854 5.903053 18 C 2.541483 6.340437 8.785207 4.086976 5.318444 19 C 8.186119 11.573871 12.274891 7.997621 9.148216 20 C 3.980877 7.626937 9.489133 4.766859 6.027177 21 C 4.697981 8.715929 10.844398 6.089930 7.023125 22 C 6.071661 9.943296 11.644670 6.977595 7.933024 23 C 6.761600 10.213895 11.231653 6.782809 7.978625 24 C 6.292323 9.306439 9.928586 5.624357 7.115314 25 C 4.977394 7.985380 8.986783 4.485521 6.090923 26 C 5.255761 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642536 3.658383 28 C 7.585749 4.077983 1.340607 4.027823 4.680056 29 C 7.827124 3.615584 2.348804 4.939848 5.159409 30 C 6.910548 2.342822 3.606040 4.791376 4.727201 31 C 5.590324 1.354131 4.064713 3.680789 3.696750 32 H 7.958654 6.951031 6.861247 4.774662 3.120918 33 H 6.794845 3.464476 4.972704 4.250342 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190016 35 H 2.837853 2.280415 6.220946 3.353738 4.118996 36 H 2.449669 7.229994 10.607333 6.051930 6.827106 37 H 4.422243 8.722985 11.369992 6.590895 7.274546 38 H 6.770291 10.805763 12.693028 7.999807 8.783514 39 H 7.118048 9.749376 9.771574 5.811505 7.442710 40 H 4.918929 7.365148 7.976887 3.632595 5.589643 41 H 6.558009 4.511634 2.590806 2.242189 3.761008 42 H 8.861002 4.504018 2.591438 5.983623 6.128567 43 H 7.348251 2.553651 4.506439 5.760762 5.460254 44 H 4.157634 2.309341 6.128251 3.357542 2.073990 45 H 3.482612 3.832950 6.766294 2.730795 2.038834 46 H 4.209658 4.649937 5.476892 2.607621 5.160693 47 H 3.466761 4.391342 6.574081 3.932589 5.952672 48 H 4.608267 3.474725 4.879405 3.345552 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407451 6.399598 0.000000 9 N 9.147770 11.213740 7.629165 0.000000 10 C 1.320563 1.357126 5.695740 9.899208 0.000000 11 C 2.202454 1.319406 5.645933 11.307590 2.083457 12 C 2.425764 3.598468 3.370367 10.045699 3.464658 13 C 3.299299 4.400736 2.971882 10.016484 4.284944 14 C 4.597965 5.887665 2.477623 10.048623 5.715032 15 C 5.727992 6.915272 3.170480 10.356410 6.766446 16 C 4.681943 6.409821 1.303353 8.889253 5.953005 17 C 5.983628 8.011757 2.305145 7.757167 7.300072 18 C 5.197026 7.331406 1.377311 6.860093 6.498358 19 C 8.210830 10.337952 6.484091 1.162016 9.048385 20 C 5.583641 7.822400 2.460840 5.391211 6.796482 21 C 6.493467 8.751380 3.730163 4.830020 7.663117 22 C 7.220354 9.469336 4.874549 3.508034 8.277833 23 C 7.151554 9.348811 5.086616 2.591456 8.110720 24 C 6.331505 8.480369 4.247782 3.510869 7.290593 25 C 5.495776 7.678232 2.867030 4.833140 6.592556 26 C 4.047800 4.375076 4.429344 11.356320 4.673522 27 C 4.426999 4.466424 5.190008 11.531329 4.796121 28 C 5.519064 5.054721 6.539372 12.847351 5.656077 29 C 6.211267 5.533488 7.210300 13.932695 6.339045 30 C 5.947884 5.455644 6.688420 13.798166 6.246268 31 C 4.934777 4.898441 5.362025 12.575456 5.464418 32 H 2.099310 2.149225 6.308743 9.585624 1.081598 33 H 3.231160 2.146963 6.147778 12.257578 3.143788 34 H 3.198252 4.959855 1.940037 8.170488 4.321216 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850765 8.902071 3.348495 7.711349 8.151824 37 H 6.858284 9.078472 4.070720 5.633920 8.056193 38 H 8.050632 10.283113 5.833970 3.487421 9.077180 39 H 6.597246 8.623169 4.888287 3.493157 7.431690 40 H 5.087781 7.157496 2.517921 5.648651 6.159715 41 H 4.208776 4.508557 4.934875 10.726433 4.582086 42 H 7.160704 6.261818 8.283992 14.935700 7.167754 43 H 6.743655 6.137932 7.447230 14.707749 7.019589 44 H 3.253562 3.964677 4.090118 10.980790 4.115316 45 H 2.502576 4.182253 2.757485 9.223704 3.735548 46 H 5.619887 6.927981 2.987942 9.629828 6.637203 47 H 6.623555 7.908473 3.466881 10.530169 7.726162 48 H 6.082409 6.931893 4.177894 11.320041 6.979333 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965326 2.520032 1.502987 2.479412 17 C 7.200641 4.781529 4.814413 3.912116 4.671188 18 C 6.653076 4.379666 4.269477 3.668593 4.344504 19 C 10.345577 8.967805 8.932332 8.917769 9.256023 20 C 7.362030 5.360789 5.283603 4.931353 5.474615 21 C 8.355231 6.404939 6.529032 6.143692 6.764599 22 C 9.231571 7.485502 7.596227 7.341413 7.878845 23 C 9.227468 7.676947 7.631444 7.540367 7.927112 24 C 8.336125 6.830744 6.599259 6.595191 6.865331 25 C 7.360775 5.630799 5.342876 5.233299 5.556215 26 C 3.298542 2.513518 1.523521 2.534445 2.996440 27 C 3.697008 3.578311 2.531584 3.620624 3.664305 28 C 4.367179 4.718798 3.806458 4.768362 4.659542 29 C 4.692715 5.077796 4.349493 5.121801 5.099158 30 C 4.379332 4.391188 3.847978 4.419979 4.640406 31 C 3.689188 3.108520 2.562030 3.122545 3.617474 32 H 3.127793 4.450581 5.212159 6.616901 7.616004 33 H 1.081251 2.861440 3.567818 4.866342 5.897120 34 H 4.331506 2.644311 1.922164 2.491938 3.088019 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121487 5.739913 5.873739 4.948482 5.670679 37 H 8.602716 6.557173 6.819701 6.309599 7.042937 38 H 10.072315 8.348302 8.559056 8.273626 8.858611 39 H 8.581088 7.288046 6.941258 7.071713 7.207651 40 H 6.804846 5.139544 4.623164 4.606737 4.782836 41 H 3.967098 3.815766 2.721548 3.861043 3.816139 42 H 5.525347 6.125503 5.433292 6.173159 6.064323 43 H 5.038025 5.072266 4.697019 5.094321 5.353672 44 H 2.734474 1.091648 2.187361 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042053 4.213962 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736402 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027772 2.501814 3.716849 1.401822 22 C 5.975463 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423041 25 C 4.156104 3.761268 2.484606 3.718625 1.401161 26 C 3.860882 6.241377 5.755246 10.300164 6.765643 27 C 4.871231 7.236134 6.556593 10.540031 7.376695 28 C 6.125651 8.527966 7.909056 11.876574 8.756629 29 C 6.573433 8.982763 8.551638 12.922252 9.550058 30 C 5.866977 8.208799 7.960309 12.737007 9.094015 31 C 4.524784 6.846644 6.606912 11.493844 7.764303 32 H 6.732511 7.888361 6.999158 8.828250 7.084294 33 H 5.726785 7.628283 7.211464 11.266648 8.067327 34 H 2.451104 4.200381 3.185384 7.108880 3.792866 35 H 2.118397 4.258544 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603452 2.937840 37 H 4.826422 2.740227 2.728120 4.582708 2.161615 38 H 6.864515 5.069582 4.647754 2.671565 3.407098 39 H 6.181797 5.880672 4.631872 2.674021 3.406832 40 H 3.774982 4.030346 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280206 9.778162 6.913796 42 H 7.638219 10.049856 9.628577 13.940958 10.620975 43 H 6.510790 8.766363 8.659658 13.628460 9.868004 44 H 3.388301 5.143707 5.011406 9.887129 6.131579 45 H 2.546026 3.913086 3.528340 8.131801 4.476688 46 H 2.764296 4.797988 4.187319 8.566614 5.081695 47 H 2.690422 4.481694 4.391618 9.421612 5.574940 48 H 3.434131 5.704590 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037599 9.080603 9.038035 7.930060 6.717720 27 C 8.707728 9.617752 9.376164 8.155201 7.068184 28 C 10.090597 11.001340 10.736285 9.493941 8.430751 29 C 10.847253 11.857698 11.719388 10.531993 9.387514 30 C 10.325628 11.435618 11.459813 10.366927 9.134054 31 C 8.970776 10.104166 10.188848 9.147707 7.883550 32 H 7.856362 8.302402 8.032855 7.270378 6.765229 33 H 9.090419 10.050068 10.099609 9.188383 8.133992 34 H 5.120951 6.012348 5.856928 4.738832 3.549826 35 H 6.800448 8.070160 8.399507 7.541861 6.166781 36 H 2.929408 4.249296 5.271605 5.283643 4.287654 37 H 1.085257 2.133311 3.389057 3.872392 3.401661 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262538 9.057903 8.684974 7.412164 6.426448 42 H 11.924953 12.924543 12.757690 11.549905 10.427111 43 H 11.052805 12.215041 12.322643 11.275967 10.010498 44 H 7.097357 8.255522 8.567670 7.788488 6.551784 45 H 5.418700 6.521401 6.821673 6.100856 4.908234 46 H 6.437712 7.422970 7.300835 6.143233 4.914349 47 H 6.771936 7.925514 8.078726 7.113230 5.803308 48 H 7.827885 8.929389 8.929060 7.816115 6.534956 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649033 5.638968 6.474517 7.246095 7.254676 33 H 3.121880 3.604812 4.014632 4.035510 3.598846 34 H 3.194433 3.608132 4.993255 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048544 4.095295 36 H 7.295113 8.312034 9.598532 10.022270 9.203342 37 H 8.338228 9.149178 10.518461 11.160997 10.515033 38 H 10.059383 10.641807 12.027397 12.854202 12.386083 39 H 8.155153 8.195950 9.481296 10.612248 10.588793 40 H 5.896984 6.131471 7.471930 8.478038 8.316507 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910841 4.965856 4.034613 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320583 3.653289 4.737907 5.443983 5.226281 47 H 4.006247 4.726046 5.640880 5.962965 5.409419 48 H 2.663621 3.188242 3.928234 4.239075 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506820 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433170 4.951916 4.910488 0.000000 35 H 2.824020 7.117039 4.795808 3.492951 0.000000 36 H 7.843569 8.688677 8.556272 5.241775 5.201964 37 H 9.137492 8.315103 9.275448 5.649709 6.813030 38 H 11.038949 9.057776 10.896034 7.036251 8.940054 39 H 9.446142 7.324193 9.455364 5.024242 8.080818 40 H 7.124805 6.403509 7.536302 2.762064 5.623163 41 H 3.368415 5.283116 4.149020 3.165931 4.518271 42 H 3.389596 8.032560 4.802499 6.928984 6.056089 43 H 2.135099 8.047865 4.125998 6.554352 4.566537 44 H 2.794040 5.150831 2.702176 3.633597 2.572183 45 H 4.099030 4.582079 3.798094 2.546472 3.019069 46 H 4.247928 7.379907 6.214276 2.662284 3.061599 47 H 4.429266 8.570764 6.827300 3.900316 2.516915 48 H 3.068387 7.874464 5.718095 3.756731 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309152 0.000000 38 H 4.710870 2.459147 0.000000 39 H 6.298199 4.957104 4.301407 0.000000 40 H 4.758649 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815033 10.103625 7.350895 5.444917 42 H 11.085364 12.244307 13.926233 11.589036 9.497605 43 H 9.711226 11.158580 13.134061 11.550439 9.235033 44 H 6.035338 7.109109 9.065098 8.302739 6.104952 45 H 4.819072 5.519189 7.341723 6.673091 4.592412 46 H 5.809594 6.874462 8.449164 6.369753 4.033473 47 H 5.372389 6.959676 8.856034 7.531693 5.145087 48 H 6.701135 8.108009 9.919665 8.081814 5.695774 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514082 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492366 6.400426 6.061848 4.762900 4.395575 47 H 4.894385 6.878348 5.989845 4.918714 4.817701 48 H 3.550523 5.137171 4.551639 4.417715 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213391625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000021 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2936 2797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3586 1031. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000199 -0.000001008 -0.000000857 2 9 -0.000000070 -0.000000202 -0.000000113 3 9 0.000000912 0.000001389 0.000000599 4 8 0.000000199 0.000000243 0.000000263 5 7 -0.000000265 0.000000113 0.000000388 6 7 -0.000000784 0.000000539 0.000001087 7 7 -0.000000972 0.000000797 0.000000957 8 7 0.000000074 -0.000000335 -0.000000284 9 7 -0.000000264 -0.000000033 0.000000047 10 6 -0.000001019 0.000000380 0.000001007 11 6 -0.000000816 0.000000826 0.000000915 12 6 -0.000000468 -0.000000159 0.000000211 13 6 0.000000082 0.000000087 0.000000096 14 6 0.000000265 -0.000000253 -0.000000341 15 6 0.000000830 -0.000000141 -0.000000589 16 6 0.000000183 -0.000000605 -0.000000402 17 6 -0.000000217 -0.000001067 -0.000000710 18 6 -0.000000054 -0.000000643 -0.000000699 19 6 -0.000000277 -0.000000274 -0.000000033 20 6 -0.000000177 -0.000000530 -0.000000398 21 6 -0.000000407 -0.000000843 -0.000000286 22 6 -0.000000329 -0.000000739 -0.000000316 23 6 -0.000000240 -0.000000241 -0.000000198 24 6 0.000000039 -0.000000040 -0.000000019 25 6 0.000000269 -0.000000256 -0.000000185 26 6 0.000000259 0.000000365 0.000000191 27 6 0.000000680 0.000000721 0.000000154 28 6 0.000000658 0.000001018 0.000000356 29 6 0.000000607 0.000000831 0.000000353 30 6 0.000000472 0.000000393 0.000000008 31 6 0.000000134 0.000000241 -0.000000061 32 1 -0.000000992 0.000000853 0.000001290 33 1 -0.000000637 0.000000457 0.000000729 34 1 0.000000196 0.000000216 -0.000000015 35 1 0.000000148 -0.000000484 -0.000000492 36 1 -0.000000383 -0.000001368 -0.000000805 37 1 -0.000000645 -0.000001080 -0.000000552 38 1 -0.000000665 -0.000000896 -0.000000380 39 1 0.000000219 0.000000274 0.000000067 40 1 0.000000283 0.000000060 -0.000000142 41 1 0.000000613 0.000000892 0.000000375 42 1 0.000000751 0.000000997 0.000000419 43 1 0.000000319 0.000000252 0.000000061 44 1 -0.000000531 -0.000000219 0.000000080 45 1 -0.000000569 -0.000000241 0.000000113 46 1 0.000000918 0.000000062 -0.000000474 47 1 0.000000921 -0.000000380 -0.000000855 48 1 0.000000951 0.000000033 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000049 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= -2.27D-11 DEPred=-9.12D-12 R= 2.49D+00 Trust test= 2.49D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.85487322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 -0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 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-0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.186858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961775 7.972965 6.685673 2 9 0 -2.018490 10.802728 2.800188 3 9 0 2.366575 9.395216 -0.054846 4 8 0 1.083376 8.432579 4.455566 5 7 0 1.115333 11.190449 5.099053 6 7 0 2.097016 10.918152 5.982103 7 7 0 2.730055 12.575639 4.579132 8 7 0 -0.484682 7.382122 6.489047 9 7 0 3.758514 4.215870 11.982159 10 6 0 3.039213 11.773534 5.629294 11 6 0 1.511151 12.175286 4.271201 12 6 0 -0.112705 10.433347 5.106643 13 6 0 -0.057032 9.194295 4.172751 14 6 0 -1.349039 8.335055 4.371638 15 6 0 -1.352175 7.108867 3.451825 16 6 0 -1.469125 7.889811 5.802130 17 6 0 -2.181895 7.279902 8.045554 18 6 0 -0.861541 7.036549 7.767930 19 6 0 2.977802 4.698292 11.269391 20 6 0 0.125556 6.445500 8.681324 21 6 0 -0.111900 6.374182 10.061046 22 6 0 0.817382 5.800576 10.912229 23 6 0 2.015283 5.290115 10.393830 24 6 0 2.267862 5.364722 9.018328 25 6 0 1.329326 5.937645 8.175090 26 6 0 0.056486 9.651384 2.723855 27 6 0 1.173930 9.306746 1.963451 28 6 0 1.281480 9.742302 0.651786 29 6 0 0.308409 10.522352 0.047122 30 6 0 -0.810995 10.873872 0.793771 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982967 11.823857 6.155268 33 1 0 0.886145 12.564624 3.479440 34 1 0 0.931538 8.013624 5.323169 35 1 0 -2.212460 8.963229 4.133947 36 1 0 -2.731947 7.071857 8.951963 37 1 0 -1.024019 6.787101 10.479758 38 1 0 0.627639 5.752007 11.979095 39 1 0 3.196202 4.971164 8.618310 40 1 0 1.519947 5.990349 7.109039 41 1 0 1.954613 8.701580 2.407151 42 1 0 0.428275 10.844592 -0.981050 43 1 0 -1.604696 11.481727 0.373490 44 1 0 -0.937380 11.088956 4.820664 45 1 0 -0.265811 10.108331 6.137468 46 1 0 -0.463410 6.500620 3.634179 47 1 0 -2.239520 6.496785 3.633177 48 1 0 -1.354682 7.415216 2.402877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898402 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787180 0.000000 5 N 5.430688 3.905887 5.599209 2.832127 0.000000 6 N 5.895804 5.203392 6.231914 3.088018 1.348193 7 N 7.617024 5.371828 5.632137 4.460019 2.190068 8 N 2.554162 5.259352 7.416519 2.774402 4.358381 9 N 9.345095 12.691299 13.177732 9.032530 10.149301 10 C 7.181373 5.875939 6.198249 4.045358 2.079052 11 C 6.595168 4.062777 5.212986 3.771583 1.346074 12 C 4.082157 3.014663 5.819409 2.420244 1.442685 13 C 4.030379 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714196 3.809621 5.599396 2.948155 5.045915 16 C 1.736538 4.218832 7.161216 2.936510 4.250642 17 C 1.714008 6.320670 9.527834 4.987852 5.903047 18 C 2.541483 6.340434 8.785208 4.086974 5.318442 19 C 8.186117 11.573870 12.274895 7.997622 9.148222 20 C 3.980877 7.626934 9.489134 4.766858 6.027178 21 C 4.697982 8.715915 10.844389 6.089917 7.023099 22 C 6.071661 9.943284 11.644663 6.977585 7.933002 23 C 6.761598 10.213894 11.231656 6.782810 7.978629 24 C 6.292321 9.306449 9.928601 5.624371 7.115345 25 C 4.977392 7.985391 8.986798 4.485537 6.090956 26 C 5.255759 2.374225 3.622611 2.353468 3.021828 27 C 6.417352 3.623484 2.346008 2.642538 3.658383 28 C 7.585748 4.077983 1.340607 4.027824 4.680055 29 C 7.827122 3.615584 2.348804 4.939849 5.159407 30 C 6.910544 2.342822 3.606040 4.791377 4.727199 31 C 5.590320 1.354131 4.064713 3.680789 3.696747 32 H 7.958652 6.951025 6.861235 4.774661 3.120917 33 H 6.794833 3.464471 4.972726 4.250355 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190020 35 H 2.837852 2.280415 6.220945 3.353738 4.118997 36 H 2.449670 7.229990 10.607334 6.051928 6.827099 37 H 4.422244 8.722959 11.369972 6.590872 7.274496 38 H 6.770292 10.805744 12.693014 7.999790 8.783478 39 H 7.118045 9.749395 9.771600 5.811529 7.442761 40 H 4.918926 7.365169 7.976914 3.632630 5.589705 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.861000 4.504017 2.591438 5.983624 6.128565 43 H 7.348247 2.553650 4.506439 5.760762 5.460251 44 H 4.157624 2.309339 6.128252 3.357542 2.073989 45 H 3.482605 3.832950 6.766295 2.730796 2.038834 46 H 4.209661 4.649941 5.476898 2.607621 5.160696 47 H 3.466770 4.391340 6.574080 3.932589 5.952672 48 H 4.608272 3.474728 4.879401 3.345547 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407456 6.399604 0.000000 9 N 9.147778 11.213754 7.629164 0.000000 10 C 1.320563 1.357126 5.695745 9.899221 0.000000 11 C 2.202454 1.319406 5.645937 11.307600 2.083457 12 C 2.425764 3.598468 3.370367 10.045699 3.464658 13 C 3.299297 4.400738 2.971882 10.016485 4.284942 14 C 4.597965 5.887666 2.477622 10.048622 5.715032 15 C 5.727990 6.915274 3.170478 10.356408 6.766445 16 C 4.681945 6.409823 1.303353 8.889252 5.953007 17 C 5.983626 8.011752 2.305145 7.757165 7.300069 18 C 5.197027 7.331406 1.377311 6.860092 6.498359 19 C 8.210839 10.337966 6.484091 1.162016 9.048398 20 C 5.583644 7.822404 2.460840 5.391210 6.796487 21 C 6.493440 8.751352 3.730160 4.830019 7.663090 22 C 7.220332 9.469314 4.874546 3.508034 8.277811 23 C 7.151561 9.348822 5.086615 2.591456 8.110731 24 C 6.331544 8.480413 4.247784 3.510868 7.290638 25 C 5.495816 7.678276 2.867033 4.833140 6.592601 26 C 4.047795 4.375076 4.429344 11.356321 4.673517 27 C 4.426994 4.466427 5.190009 11.531331 4.796116 28 C 5.519058 5.054723 6.539373 12.847354 5.656070 29 C 6.211261 5.533486 7.210301 13.932697 6.339037 30 C 5.947879 5.455640 6.688420 13.798167 6.246261 31 C 4.934772 4.898437 5.362025 12.575456 5.464412 32 H 2.099310 2.149225 6.308749 9.585641 1.081598 33 H 3.231161 2.146963 6.147782 12.257587 3.143788 34 H 3.198252 4.959862 1.940037 8.170488 4.321219 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850762 8.902064 3.348495 7.711345 8.151821 37 H 6.858232 9.078415 4.070713 5.633921 8.056138 38 H 8.050593 10.283071 5.833966 3.487421 9.077139 39 H 6.597308 8.623242 4.888291 3.493156 7.431763 40 H 5.087852 7.157572 2.517928 5.648651 6.159793 41 H 4.208771 4.508564 4.934876 10.726436 4.582081 42 H 7.160698 6.261816 8.283992 14.935703 7.167746 43 H 6.743650 6.137926 7.447229 14.707749 7.019581 44 H 3.253562 3.964674 4.090116 10.980790 4.115315 45 H 2.502579 4.182253 2.757485 9.223703 3.735549 46 H 5.619886 6.927988 2.987937 9.629823 6.637204 47 H 6.623555 7.908474 3.466882 10.530170 7.726162 48 H 6.082404 6.931892 4.177892 11.320036 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200633 4.781522 4.814410 3.912116 4.671192 18 C 6.653075 4.379662 4.269475 3.668593 4.344504 19 C 10.345587 8.967806 8.932332 8.917768 9.256021 20 C 7.362032 5.360787 5.283602 4.931353 5.474615 21 C 8.355203 6.404914 6.529018 6.143688 6.764603 22 C 9.231549 7.485482 7.596216 7.341409 7.878847 23 C 9.227476 7.676947 7.631444 7.540366 7.927110 24 C 8.336163 6.830764 6.599271 6.595194 6.865324 25 C 7.360813 5.630821 5.342890 5.233303 5.556208 26 C 3.298547 2.513518 1.523521 2.534446 2.996441 27 C 3.697018 3.578312 2.531584 3.620625 3.664306 28 C 4.367188 4.718798 3.806458 4.768362 4.659542 29 C 4.692720 5.077796 4.349494 5.121801 5.099159 30 C 4.379333 4.391189 3.847979 4.419979 4.640407 31 C 3.689189 3.108520 2.562030 3.122544 3.617475 32 H 3.127792 4.450581 5.212156 6.616900 7.616001 33 H 1.081251 2.861440 3.567826 4.866346 5.897128 34 H 4.331515 2.644312 1.922165 2.491939 3.088018 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121478 5.739906 5.873736 4.948482 5.670684 37 H 8.602662 6.557130 6.819676 6.309590 7.042944 38 H 10.072276 8.348272 8.559038 8.273620 8.858616 39 H 8.581150 7.288080 6.941280 7.071719 7.207641 40 H 6.804914 5.139588 4.623194 4.606744 4.782822 41 H 3.967112 3.815767 2.721549 3.861044 3.816139 42 H 5.525351 6.125503 5.433292 6.173159 6.064323 43 H 5.038023 5.072266 4.697019 5.094320 5.353673 44 H 2.734470 1.091648 2.187360 2.820471 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170090 46 H 6.042063 4.213963 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027775 2.501814 3.716848 1.401822 22 C 5.975460 4.404758 3.772668 2.451532 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539411 4.941108 3.761870 2.452637 2.423041 25 C 4.156106 3.761264 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300165 6.765642 27 C 4.871232 7.236134 6.556593 10.540034 7.376696 28 C 6.125651 8.527965 7.909055 11.876577 8.756629 29 C 6.573433 8.982762 8.551637 12.922254 9.550058 30 C 5.866976 8.208796 7.960307 12.737008 9.094014 31 C 4.524783 6.846641 6.606909 11.493845 7.764301 32 H 6.732514 7.888361 6.999162 8.828267 7.084300 33 H 5.726785 7.628273 7.211461 11.266657 8.067328 34 H 2.451105 4.200380 3.185383 7.108880 3.792865 35 H 2.118397 4.258543 4.329309 9.800156 5.699466 36 H 3.490733 1.080471 2.213956 6.603448 2.937838 37 H 4.826416 2.740233 2.728119 4.582709 2.161615 38 H 6.864512 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880668 4.631872 2.674021 3.406832 40 H 3.774986 4.030340 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280207 9.778166 6.913798 42 H 7.638219 10.049854 9.628576 13.940961 10.620975 43 H 6.510789 8.766359 8.659656 13.628460 9.868002 44 H 3.388297 5.143698 5.011401 9.887129 6.131575 45 H 2.546026 3.913078 3.528335 8.131801 4.476684 46 H 2.764295 4.797989 4.187317 8.566609 5.081692 47 H 2.690424 4.481703 4.391623 9.421613 5.574944 48 H 3.434131 5.704594 5.400960 10.235583 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037586 9.080593 9.038035 7.930073 6.717734 27 C 8.707717 9.617743 9.376166 8.155215 7.068199 28 C 10.090586 11.001331 10.736287 9.493956 8.430766 29 C 10.847242 11.857688 11.719390 10.532006 9.387527 30 C 10.325615 11.435608 11.459813 10.366939 9.134066 31 C 8.970762 10.104155 10.188847 9.147718 7.883562 32 H 7.856335 8.302381 8.032869 7.270428 6.765278 33 H 9.090391 10.050046 10.099615 9.188418 8.134027 34 H 5.120939 6.012338 5.856928 4.738844 3.549842 35 H 6.800443 8.070156 8.399507 7.541864 6.166785 36 H 2.929413 4.249298 5.271601 5.283636 4.287646 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262529 9.057896 8.684977 7.412180 6.426464 42 H 11.924942 12.924534 12.757692 11.549918 10.427124 43 H 11.052792 12.215030 12.322643 11.275978 10.010509 44 H 7.097332 8.255502 8.567669 7.788505 6.551804 45 H 5.418674 6.521380 6.821672 6.100875 4.908257 46 H 6.437715 7.422971 7.300830 6.143222 4.914337 47 H 6.771949 7.925525 8.078727 7.113221 5.803298 48 H 7.827887 8.929389 8.929056 7.816108 6.534949 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638959 6.474506 7.246084 7.254667 33 H 3.121892 3.604831 4.014651 4.035524 3.598853 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758629 4.036916 4.993998 5.048543 4.095294 36 H 7.295112 8.312033 9.598532 10.022269 9.203340 37 H 8.338204 9.149157 10.518440 11.160974 10.515009 38 H 10.059366 10.641791 12.027381 12.854185 12.386066 39 H 8.155176 8.195975 9.481320 10.612272 10.588815 40 H 5.897011 6.131500 7.471957 8.478063 8.316531 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910842 4.965857 4.034613 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320587 3.653295 4.737913 5.443989 5.226286 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188238 3.928231 4.239074 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506813 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951918 4.910499 0.000000 35 H 2.824019 7.117039 4.795808 3.492953 0.000000 36 H 7.843566 8.688676 8.556260 5.241774 5.201964 37 H 9.137467 8.315049 9.275395 5.649687 6.813020 38 H 11.038931 9.057734 10.895995 7.036236 8.940048 39 H 9.446163 7.324274 9.455422 5.024264 8.080824 40 H 7.124829 6.403590 7.536365 2.762101 5.623171 41 H 3.368415 5.283107 4.149041 3.165932 4.518271 42 H 3.389596 8.032548 4.802512 6.928984 6.056088 43 H 2.135099 8.047856 4.126000 6.554353 4.566535 44 H 2.794040 5.150831 2.702169 3.633597 2.572183 45 H 4.099030 4.582081 3.798091 2.546473 3.019072 46 H 4.247933 7.379906 6.214289 2.662282 3.061599 47 H 4.429265 8.570763 6.827304 3.900318 2.516913 48 H 3.068387 7.874456 5.718102 3.756727 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309169 0.000000 38 H 4.710876 2.459148 0.000000 39 H 6.298189 4.957104 4.301407 0.000000 40 H 4.758637 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815013 10.103611 7.350922 5.444948 42 H 11.085363 12.244284 13.926217 11.589059 9.497629 43 H 9.711223 11.158555 13.134043 11.550460 9.235055 44 H 6.035328 7.109065 9.065067 8.302770 6.104990 45 H 4.819064 5.519142 7.341690 6.673125 4.592457 46 H 5.809595 6.874467 8.449168 6.369738 4.033452 47 H 5.372399 6.959698 8.856051 7.531676 5.145064 48 H 6.701140 8.108012 9.919668 8.081803 5.695761 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514082 0.000000 45 H 4.563387 7.190072 6.074724 1.773867 0.000000 46 H 3.492371 6.400432 6.061853 4.762901 4.395575 47 H 4.894385 6.878346 5.989842 4.918712 4.817703 48 H 3.550518 5.137170 4.551640 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211895622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000023 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2813 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000097 -0.000001087 -0.000000763 2 9 -0.000000046 -0.000000208 -0.000000164 3 9 0.000000936 0.000001384 0.000000570 4 8 0.000000270 0.000000437 0.000000040 5 7 -0.000000989 0.000000351 0.000000918 6 7 -0.000000641 0.000000227 0.000000269 7 7 -0.000000743 0.000000817 0.000001333 8 7 -0.000000002 -0.000000384 -0.000000410 9 7 -0.000000275 -0.000000151 0.000000071 10 6 -0.000000846 0.000000931 0.000001204 11 6 -0.000000592 0.000000127 0.000000638 12 6 -0.000000384 0.000000054 0.000000218 13 6 0.000000112 0.000000075 0.000000016 14 6 0.000000298 -0.000000297 -0.000000409 15 6 0.000000778 -0.000000148 -0.000000550 16 6 0.000000138 -0.000000506 -0.000000473 17 6 -0.000000233 -0.000001069 -0.000000703 18 6 -0.000000051 -0.000000663 -0.000000423 19 6 -0.000000162 -0.000000109 0.000000006 20 6 -0.000000110 -0.000000571 -0.000000347 21 6 -0.000000423 -0.000000799 -0.000000528 22 6 -0.000000518 -0.000000697 -0.000000320 23 6 -0.000000163 -0.000000388 -0.000000086 24 6 0.000000081 -0.000000023 -0.000000100 25 6 -0.000000038 -0.000000072 -0.000000203 26 6 0.000000316 0.000000317 0.000000091 27 6 0.000000467 0.000000772 0.000000383 28 6 0.000000747 0.000000981 0.000000361 29 6 0.000000648 0.000000800 0.000000291 30 6 0.000000334 0.000000420 0.000000169 31 6 0.000000267 0.000000173 0.000000040 32 1 -0.000001040 0.000000867 0.000001268 33 1 -0.000000676 0.000000457 0.000000699 34 1 0.000000137 0.000000161 0.000000089 35 1 0.000000171 -0.000000443 -0.000000475 36 1 -0.000000365 -0.000001331 -0.000000909 37 1 -0.000000593 -0.000001155 -0.000000561 38 1 -0.000000657 -0.000000938 -0.000000342 39 1 0.000000295 0.000000265 0.000000064 40 1 0.000000334 0.000000058 -0.000000108 41 1 0.000000597 0.000000894 0.000000387 42 1 0.000000769 0.000001018 0.000000357 43 1 0.000000294 0.000000279 0.000000030 44 1 -0.000000572 -0.000000247 0.000000134 45 1 -0.000000563 -0.000000270 0.000000099 46 1 0.000000920 0.000000084 -0.000000489 47 1 0.000000929 -0.000000409 -0.000000865 48 1 0.000000942 0.000000017 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001384 RMS 0.000000565 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 0.000000044 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= 7.23D-11 DEPred=-1.19D-11 R=-6.09D+00 Trust test=-6.09D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.52635771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177670D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.285328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972963 6.685675 2 9 0 -2.018490 10.802732 2.800188 3 9 0 2.366571 9.395208 -0.054847 4 8 0 1.083373 8.432578 4.455565 5 7 0 1.115338 11.190446 5.099051 6 7 0 2.097018 10.918148 5.982103 7 7 0 2.730068 12.575627 4.579130 8 7 0 -0.484684 7.382127 6.489049 9 7 0 3.758518 4.215877 11.982158 10 6 0 3.039219 11.773526 5.629297 11 6 0 1.511164 12.175275 4.271194 12 6 0 -0.112703 10.433348 5.106643 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349042 8.335059 4.371640 15 6 0 -1.352183 7.108872 3.451827 16 6 0 -1.469127 7.889814 5.802132 17 6 0 -2.181898 7.279899 8.045554 18 6 0 -0.861543 7.036549 7.767931 19 6 0 2.977806 4.698299 11.269391 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111911 6.374159 10.061044 22 6 0 0.817372 5.800555 10.912226 23 6 0 2.015286 5.290120 10.393830 24 6 0 2.267875 5.364752 9.018332 25 6 0 1.329337 5.937672 8.175093 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173927 9.306743 1.963451 28 6 0 1.281478 9.742297 0.651785 29 6 0 0.308408 10.522349 0.047121 30 6 0 -0.810995 10.873872 0.793771 31 6 0 -0.916157 10.437339 2.103753 32 1 0 3.982971 11.823849 6.155274 33 1 0 0.886162 12.564612 3.479429 34 1 0 0.931535 8.013624 5.323169 35 1 0 -2.212462 8.963236 4.133951 36 1 0 -2.731951 7.071852 8.951962 37 1 0 -1.024041 6.787057 10.479754 38 1 0 0.627621 5.751966 11.979090 39 1 0 3.196225 4.971214 8.618316 40 1 0 1.519967 5.990394 7.109045 41 1 0 1.954608 8.701575 2.407151 42 1 0 0.428274 10.844588 -0.981051 43 1 0 -1.604695 11.481729 0.373489 44 1 0 -0.937376 11.088961 4.820663 45 1 0 -0.265810 10.108334 6.137467 46 1 0 -0.463418 6.500624 3.634177 47 1 0 -2.239527 6.496790 3.633183 48 1 0 -1.354695 7.415220 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430694 3.905889 5.599208 2.832124 0.000000 6 N 5.895807 5.203394 6.231916 3.088017 1.348193 7 N 7.617031 5.371833 5.632134 4.460014 2.190068 8 N 2.554162 5.259353 7.416517 2.774402 4.358378 9 N 9.345096 12.691299 13.177727 9.032529 10.149294 10 C 7.181377 5.875943 6.198253 4.045357 2.079053 11 C 6.595176 4.062781 5.212977 3.771575 1.346074 12 C 4.082164 3.014664 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714192 3.809620 5.599396 2.948156 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320674 9.527833 4.987853 5.903052 18 C 2.541483 6.340436 8.785207 4.086975 5.318443 19 C 8.186118 11.573870 12.274890 7.997621 9.148215 20 C 3.980877 7.626936 9.489132 4.766858 6.027176 21 C 4.697981 8.715924 10.844393 6.089925 7.023114 22 C 6.071661 9.943291 11.644666 6.977591 7.933014 23 C 6.761599 10.213894 11.231652 6.782809 7.978623 24 C 6.292323 9.306442 9.928590 5.624362 7.115322 25 C 4.977393 7.985384 8.986787 4.485526 6.090933 26 C 5.255761 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642536 3.658382 28 C 7.585749 4.077983 1.340607 4.027823 4.680055 29 C 7.827125 3.615584 2.348804 4.939847 5.159408 30 C 6.910548 2.342822 3.606040 4.791376 4.727200 31 C 5.590324 1.354131 4.064713 3.680789 3.696749 32 H 7.958655 6.951030 6.861242 4.774662 3.120918 33 H 6.794843 3.464475 4.972710 4.250345 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190017 35 H 2.837853 2.280415 6.220946 3.353738 4.118996 36 H 2.449669 7.229994 10.607333 6.051930 6.827105 37 H 4.422243 8.722976 11.369984 6.590886 7.274526 38 H 6.770291 10.805756 12.693022 7.999800 8.783499 39 H 7.118047 9.749383 9.771582 5.811513 7.442725 40 H 4.918928 7.365156 7.976895 3.632607 5.589663 41 H 6.558010 4.511634 2.590806 2.242189 3.761008 42 H 8.861002 4.504018 2.591438 5.983623 6.128566 43 H 7.348251 2.553651 4.506439 5.760761 5.460253 44 H 4.157633 2.309340 6.128251 3.357542 2.073989 45 H 3.482611 3.832950 6.766294 2.730796 2.038834 46 H 4.209658 4.649938 5.476893 2.607621 5.160693 47 H 3.466762 4.391341 6.574081 3.932589 5.952672 48 H 4.608267 3.474725 4.879405 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407451 6.399599 0.000000 9 N 9.147769 11.213740 7.629165 0.000000 10 C 1.320563 1.357126 5.695740 9.899208 0.000000 11 C 2.202454 1.319406 5.645933 11.307590 2.083457 12 C 2.425764 3.598468 3.370367 10.045697 3.464658 13 C 3.299298 4.400737 2.971881 10.016484 4.284943 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727991 6.915273 3.170480 10.356411 6.766446 16 C 4.681943 6.409822 1.303353 8.889253 5.953006 17 C 5.983628 8.011756 2.305145 7.757166 7.300072 18 C 5.197025 7.331405 1.377311 6.860092 6.498357 19 C 8.210829 10.337953 6.484091 1.162016 9.048385 20 C 5.583639 7.822399 2.460840 5.391211 6.796482 21 C 6.493455 8.751368 3.730162 4.830020 7.663105 22 C 7.220344 9.469325 4.874548 3.508034 8.277822 23 C 7.151553 9.348811 5.086616 2.591456 8.110720 24 C 6.331515 8.480381 4.247783 3.510869 7.290605 25 C 5.495787 7.678245 2.867031 4.833140 6.592569 26 C 4.047797 4.375077 4.429343 11.356319 4.673520 27 C 4.426995 4.466425 5.190007 11.531328 4.796119 28 C 5.519060 5.054722 6.539372 12.847351 5.656074 29 C 6.211263 5.533488 7.210300 13.932694 6.339042 30 C 5.947882 5.455643 6.688420 13.798165 6.246266 31 C 4.934775 4.898440 5.362025 12.575455 5.464416 32 H 2.099310 2.149225 6.308744 9.585625 1.081598 33 H 3.231160 2.146963 6.147779 12.257578 3.143788 34 H 3.198250 4.959857 1.940036 8.170488 4.321216 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850766 8.902070 3.348495 7.711347 8.151824 37 H 6.858264 9.078449 4.070717 5.633920 8.056171 38 H 8.050615 10.283095 5.833969 3.487421 9.077162 39 H 6.597264 8.623191 4.888289 3.493157 7.431712 40 H 5.087803 7.157521 2.517924 5.648651 6.159740 41 H 4.208772 4.508560 4.934874 10.726432 4.582083 42 H 7.160701 6.261818 8.283992 14.935700 7.167751 43 H 6.743653 6.137931 7.447230 14.707748 7.019586 44 H 3.253562 3.964676 4.090117 10.980789 4.115315 45 H 2.502578 4.182253 2.757484 9.223702 3.735548 46 H 5.619885 6.927983 2.987941 9.629829 6.637203 47 H 6.623554 7.908474 3.466881 10.530171 7.726162 48 H 6.082406 6.931894 4.177894 11.320041 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200639 4.781528 4.814412 3.912116 4.671189 18 C 6.653075 4.379665 4.269476 3.668593 4.344504 19 C 10.345577 8.967804 8.932331 8.917769 9.256024 20 C 7.362029 5.360788 5.283602 4.931353 5.474616 21 C 8.355219 6.404929 6.529026 6.143691 6.764601 22 C 9.231560 7.485494 7.596222 7.341412 7.878847 23 C 9.227468 7.676945 7.631443 7.540366 7.927113 24 C 8.336135 6.830750 6.599263 6.595192 6.865330 25 C 7.360787 5.630806 5.342880 5.233301 5.556214 26 C 3.298543 2.513518 1.523521 2.534446 2.996440 27 C 3.697010 3.578311 2.531584 3.620624 3.664305 28 C 4.367180 4.718798 3.806458 4.768362 4.659542 29 C 4.692716 5.077796 4.349493 5.121801 5.099158 30 C 4.379332 4.391188 3.847979 4.419979 4.640406 31 C 3.689188 3.108520 2.562030 3.122545 3.617474 32 H 3.127793 4.450581 5.212158 6.616900 7.616004 33 H 1.081251 2.861440 3.567821 4.866343 5.897122 34 H 4.331507 2.644311 1.922164 2.491939 3.088020 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121486 5.739912 5.873738 4.948482 5.670680 37 H 8.602696 6.557157 6.819691 6.309595 7.042940 38 H 10.072298 8.348290 8.559048 8.273624 8.858613 39 H 8.581107 7.288057 6.941265 7.071715 7.207649 40 H 6.804868 5.139559 4.623175 4.606740 4.782832 41 H 3.967101 3.815766 2.721548 3.861044 3.816139 42 H 5.525347 6.125503 5.433292 6.173159 6.064323 43 H 5.038024 5.072266 4.697019 5.094321 5.353672 44 H 2.734473 1.091648 2.187360 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042055 4.213962 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241377 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125651 8.527966 7.909055 11.876574 8.756628 29 C 6.573433 8.982763 8.551637 12.922251 9.550057 30 C 5.866977 8.208799 7.960309 12.737006 9.094014 31 C 4.524784 6.846644 6.606911 11.493844 7.764302 32 H 6.732512 7.888362 6.999158 8.828250 7.084293 33 H 5.726785 7.628281 7.211463 11.266648 8.067326 34 H 2.451104 4.200380 3.185383 7.108879 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280206 9.778162 6.913795 42 H 7.638219 10.049856 9.628576 13.940958 10.620975 43 H 6.510791 8.766363 8.659658 13.628459 9.868003 44 H 3.388300 5.143706 5.011405 9.887128 6.131578 45 H 2.546026 3.913084 3.528338 8.131799 4.476686 46 H 2.764296 4.797988 4.187319 8.566614 5.081695 47 H 2.690423 4.481696 4.391620 9.421614 5.574942 48 H 3.434131 5.704591 5.400960 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080598 9.038034 7.930064 6.717724 27 C 8.707723 9.617747 9.376163 8.155204 7.068189 28 C 10.090592 11.001336 10.736285 9.493945 8.430755 29 C 10.847248 11.857693 11.719387 10.531996 9.387518 30 C 10.325623 11.435614 11.459812 10.366931 9.134058 31 C 8.970771 10.104162 10.188847 9.147710 7.883554 32 H 7.856349 8.302390 8.032855 7.270391 6.765244 33 H 9.090408 10.050058 10.099609 9.188393 8.134003 34 H 5.120946 6.012343 5.856928 4.738836 3.549831 35 H 6.800446 8.070158 8.399507 7.541862 6.166783 36 H 2.929410 4.249297 5.271604 5.283640 4.287650 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057899 8.684973 7.412168 6.426452 42 H 11.924948 12.924539 12.757689 11.549909 10.427114 43 H 11.052800 12.215037 12.322642 11.275971 10.010501 44 H 7.097347 8.255514 8.567669 7.788493 6.551791 45 H 5.418690 6.521393 6.821672 6.100862 4.908241 46 H 6.437714 7.422972 7.300836 6.143231 4.914347 47 H 6.771941 7.925519 8.078727 7.113228 5.803306 48 H 7.827886 8.929390 8.929060 7.816115 6.534955 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649031 5.638965 6.474513 7.246091 7.254673 33 H 3.121884 3.604817 4.014637 4.035514 3.598848 34 H 3.194434 3.608132 4.993255 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295113 8.312034 9.598532 10.022270 9.203342 37 H 8.338218 9.149169 10.518452 11.160988 10.515023 38 H 10.059375 10.641800 12.027390 12.854195 12.386076 39 H 8.155160 8.195958 9.481303 10.612255 10.588800 40 H 5.896993 6.131480 7.471939 8.478046 8.316515 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320583 3.653290 4.737908 5.443984 5.226281 47 H 4.006246 4.726046 5.640880 5.962965 5.409419 48 H 2.663621 3.188241 3.928234 4.239075 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951916 4.910491 0.000000 35 H 2.824020 7.117039 4.795808 3.492952 0.000000 36 H 7.843569 8.688677 8.556270 5.241774 5.201964 37 H 9.137483 8.315081 9.275428 5.649700 6.813025 38 H 11.038942 9.057757 10.896018 7.036245 8.940051 39 H 9.446149 7.324217 9.455382 5.024249 8.080820 40 H 7.124814 6.403535 7.536323 2.762077 5.623166 41 H 3.368415 5.283112 4.149025 3.165931 4.518271 42 H 3.389596 8.032556 4.802502 6.928983 6.056089 43 H 2.135099 8.047863 4.125999 6.554352 4.566537 44 H 2.794040 5.150831 2.702174 3.633597 2.572182 45 H 4.099030 4.582080 3.798093 2.546473 3.019069 46 H 4.247929 7.379907 6.214279 2.662284 3.061599 47 H 4.429266 8.570764 6.827301 3.900317 2.516915 48 H 3.068386 7.874462 5.718097 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309158 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815024 10.103618 7.350903 5.444927 42 H 11.085364 12.244298 13.926226 11.589043 9.497613 43 H 9.711226 11.158570 13.134054 11.550446 9.235041 44 H 6.035337 7.109093 9.065086 8.302749 6.104966 45 H 4.819071 5.519171 7.341710 6.673102 4.592427 46 H 5.809594 6.874465 8.449167 6.369750 4.033467 47 H 5.372391 6.959684 8.856041 7.531689 5.145080 48 H 6.701136 8.108010 9.919667 8.081812 5.695771 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514082 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492367 6.400427 6.061848 4.762900 4.395575 47 H 4.894385 6.878348 5.989844 4.918713 4.817702 48 H 3.550522 5.137171 4.551639 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213670722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000012 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2037 59. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 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 -0.000000136 -0.000001039 -0.000000813 2 9 -0.000000045 -0.000000207 -0.000000135 3 9 0.000000930 0.000001386 0.000000583 4 8 0.000000197 0.000000286 0.000000220 5 7 -0.000000288 0.000000040 0.000000241 6 7 -0.000000832 0.000000572 0.000001184 7 7 -0.000000919 0.000000567 0.000000897 8 7 0.000000132 -0.000000360 -0.000000298 9 7 -0.000000264 -0.000000040 0.000000049 10 6 -0.000000964 0.000000551 0.000000971 11 6 -0.000000862 0.000001005 0.000001065 12 6 -0.000000439 -0.000000170 0.000000156 13 6 0.000000092 0.000000055 0.000000045 14 6 0.000000274 -0.000000267 -0.000000369 15 6 0.000000807 -0.000000135 -0.000000597 16 6 0.000000078 -0.000000530 -0.000000498 17 6 -0.000000219 -0.000001046 -0.000000714 18 6 -0.000000130 -0.000000687 -0.000000534 19 6 -0.000000132 -0.000000355 0.000000097 20 6 -0.000000160 -0.000000538 -0.000000376 21 6 -0.000000431 -0.000000814 -0.000000383 22 6 -0.000000491 -0.000000666 -0.000000271 23 6 -0.000000253 -0.000000237 -0.000000224 24 6 0.000000075 -0.000000038 -0.000000162 25 6 0.000000169 -0.000000201 -0.000000175 26 6 0.000000259 0.000000373 0.000000148 27 6 0.000000625 0.000000740 0.000000205 28 6 0.000000680 0.000000999 0.000000374 29 6 0.000000610 0.000000835 0.000000331 30 6 0.000000429 0.000000405 0.000000049 31 6 0.000000160 0.000000205 -0.000000022 32 1 -0.000001014 0.000000836 0.000001286 33 1 -0.000000631 0.000000448 0.000000763 34 1 0.000000175 0.000000201 0.000000019 35 1 0.000000165 -0.000000489 -0.000000474 36 1 -0.000000355 -0.000001349 -0.000000862 37 1 -0.000000615 -0.000001099 -0.000000544 38 1 -0.000000650 -0.000000905 -0.000000341 39 1 0.000000262 0.000000246 0.000000068 40 1 0.000000305 0.000000046 -0.000000155 41 1 0.000000609 0.000000893 0.000000373 42 1 0.000000754 0.000001004 0.000000398 43 1 0.000000311 0.000000259 0.000000051 44 1 -0.000000511 -0.000000227 0.000000103 45 1 -0.000000562 -0.000000250 0.000000141 46 1 0.000000932 0.000000055 -0.000000473 47 1 0.000000921 -0.000000389 -0.000000857 48 1 0.000000948 0.000000029 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001386 RMS 0.000000564 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 0.000000050 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= -3.05D-11 DEPred=-7.29D-12 R= 4.18D+00 Trust test= 4.18D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-5.91632880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-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 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 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D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.559347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972967 6.685673 2 9 0 -2.018491 10.802725 2.800187 3 9 0 2.366579 9.395222 -0.054845 4 8 0 1.083377 8.432580 4.455567 5 7 0 1.115329 11.190451 5.099053 6 7 0 2.097014 10.918154 5.982102 7 7 0 2.730048 12.575646 4.579135 8 7 0 -0.484681 7.382120 6.489046 9 7 0 3.758511 4.215864 11.982159 10 6 0 3.039208 11.773539 5.629294 11 6 0 1.511144 12.175292 4.271205 12 6 0 -0.112707 10.433346 5.106643 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349037 8.335052 4.371637 15 6 0 -1.352170 7.108865 3.451824 16 6 0 -1.469124 7.889809 5.802129 17 6 0 -2.181893 7.279905 8.045554 18 6 0 -0.861540 7.036549 7.767930 19 6 0 2.977800 4.698287 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111893 6.374197 10.061048 22 6 0 0.817388 5.800590 10.912231 23 6 0 2.015281 5.290111 10.393830 24 6 0 2.267854 5.364703 9.018326 25 6 0 1.329319 5.937628 8.175087 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173933 9.306749 1.963452 28 6 0 1.281483 9.742305 0.651787 29 6 0 0.308411 10.522354 0.047123 30 6 0 -0.810994 10.873871 0.793771 31 6 0 -0.916156 10.437337 2.103753 32 1 0 3.982964 11.823863 6.155267 33 1 0 0.886135 12.564631 3.479446 34 1 0 0.931539 8.013624 5.323169 35 1 0 -2.212459 8.963225 4.133945 36 1 0 -2.731945 7.071861 8.951964 37 1 0 -1.024005 6.787130 10.479760 38 1 0 0.627652 5.752033 11.979098 39 1 0 3.196188 4.971131 8.618306 40 1 0 1.519934 5.990320 7.109035 41 1 0 1.954616 8.701584 2.407152 42 1 0 0.428277 10.844594 -0.981049 43 1 0 -1.604696 11.481725 0.373489 44 1 0 -0.937383 11.088954 4.820663 45 1 0 -0.265814 10.108330 6.137468 46 1 0 -0.463405 6.500618 3.634180 47 1 0 -2.239515 6.496782 3.633175 48 1 0 -1.354675 7.415213 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787180 0.000000 5 N 5.430684 3.905886 5.599208 2.832128 0.000000 6 N 5.895800 5.203391 6.231910 3.088017 1.348193 7 N 7.617019 5.371827 5.632138 4.460022 2.190068 8 N 2.554162 5.259352 7.416520 2.774403 4.358382 9 N 9.345095 12.691300 13.177734 9.032532 10.149306 10 C 7.181369 5.875938 6.198246 4.045358 2.079052 11 C 6.595163 4.062777 5.212990 3.771587 1.346074 12 C 4.082153 3.014663 5.819409 2.420245 1.442685 13 C 4.030377 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435815 3.841294 15 C 3.714199 3.809621 5.599397 2.948154 5.045916 16 C 1.736539 4.218831 7.161216 2.936510 4.250641 17 C 1.714008 6.320667 9.527834 4.987851 5.903043 18 C 2.541483 6.340432 8.785208 4.086974 5.318441 19 C 8.186117 11.573871 12.274897 7.997624 9.148227 20 C 3.980877 7.626934 9.489135 4.766858 6.027178 21 C 4.697982 8.715909 10.844385 6.089912 7.023088 22 C 6.071661 9.943280 11.644660 6.977581 7.932994 23 C 6.761598 10.213894 11.231658 6.782811 7.978632 24 C 6.292321 9.306453 9.928607 5.624377 7.115360 25 C 4.977391 7.985396 8.986804 4.485544 6.090971 26 C 5.255757 2.374225 3.622611 2.353469 3.021827 27 C 6.417352 3.623484 2.346008 2.642538 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939849 5.159406 30 C 6.910543 2.342822 3.606040 4.791377 4.727198 31 C 5.590318 1.354131 4.064713 3.680789 3.696747 32 H 7.958649 6.951024 6.861230 4.774660 3.120917 33 H 6.794826 3.464471 4.972734 4.250361 2.136359 34 H 4.125039 4.779874 5.735083 0.975353 3.190021 35 H 2.837852 2.280414 6.220945 3.353738 4.118998 36 H 2.449670 7.229987 10.607334 6.051927 6.827094 37 H 4.422245 8.722949 11.369965 6.590863 7.274475 38 H 6.770293 10.805738 12.693009 7.999784 8.783464 39 H 7.118044 9.749403 9.771610 5.811540 7.442785 40 H 4.918924 7.365179 7.976925 3.632645 5.589731 41 H 6.558010 4.511634 2.590806 2.242191 3.761009 42 H 8.860999 4.504017 2.591438 5.983624 6.128564 43 H 7.348245 2.553650 4.506439 5.760762 5.460250 44 H 4.157618 2.309339 6.128251 3.357542 2.073989 45 H 3.482599 3.832950 6.766295 2.730796 2.038835 46 H 4.209663 4.649942 5.476901 2.607621 5.160696 47 H 3.466774 4.391340 6.574081 3.932589 5.952672 48 H 4.608275 3.474729 4.879401 3.345545 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407458 6.399606 0.000000 9 N 9.147785 11.213762 7.629165 0.000000 10 C 1.320563 1.357126 5.695747 9.899229 0.000000 11 C 2.202454 1.319406 5.645940 11.307607 2.083457 12 C 2.425765 3.598468 3.370368 10.045702 3.464658 13 C 3.299297 4.400739 2.971882 10.016486 4.284942 14 C 4.597965 5.887667 2.477622 10.048622 5.715032 15 C 5.727990 6.915275 3.170477 10.356405 6.766445 16 C 4.681944 6.409823 1.303353 8.889253 5.953007 17 C 5.983623 8.011748 2.305145 7.757165 7.300066 18 C 5.197026 7.331406 1.377311 6.860092 6.498359 19 C 8.210844 10.337973 6.484091 1.162016 9.048406 20 C 5.583645 7.822406 2.460840 5.391210 6.796489 21 C 6.493429 8.751341 3.730158 4.830020 7.663079 22 C 7.220324 9.469306 4.874545 3.508035 8.277803 23 C 7.151566 9.348828 5.086615 2.591457 8.110737 24 C 6.331561 8.480433 4.247785 3.510869 7.290658 25 C 5.495834 7.678294 2.867035 4.833140 6.592621 26 C 4.047793 4.375077 4.429344 11.356323 4.673515 27 C 4.426991 4.466428 5.190009 11.531333 4.796113 28 C 5.519055 5.054723 6.539373 12.847356 5.656067 29 C 6.211258 5.533486 7.210301 13.932699 6.339034 30 C 5.947877 5.455639 6.688420 13.798169 6.246259 31 C 4.934771 4.898437 5.362025 12.575458 5.464411 32 H 2.099309 2.149225 6.308751 9.585651 1.081598 33 H 3.231161 2.146963 6.147784 12.257593 3.143788 34 H 3.198252 4.959865 1.940038 8.170490 4.321220 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850759 8.902058 3.348495 7.711343 8.151817 37 H 6.858210 9.078392 4.070711 5.633922 8.056115 38 H 8.050578 10.283055 5.833965 3.487421 9.077123 39 H 6.597336 8.623273 4.888293 3.493156 7.431796 40 H 5.087883 7.157604 2.517931 5.648651 6.159826 41 H 4.208768 4.508565 4.934877 10.726438 4.582079 42 H 7.160695 6.261815 8.283993 14.935705 7.167743 43 H 6.743649 6.137925 7.447229 14.707751 7.019579 44 H 3.253563 3.964673 4.090117 10.980792 4.115315 45 H 2.502580 4.182253 2.757486 9.223706 3.735550 46 H 5.619885 6.927990 2.987935 9.629820 6.637204 47 H 6.623554 7.908476 3.466881 10.530168 7.726162 48 H 6.082402 6.931893 4.177890 11.320034 6.979326 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200628 4.781518 4.814409 3.912116 4.671194 18 C 6.653074 4.379660 4.269474 3.668592 4.344504 19 C 10.345593 8.967809 8.932334 8.917768 9.256019 20 C 7.362033 5.360786 5.283602 4.931353 5.474614 21 C 8.355192 6.404906 6.529013 6.143686 6.764604 22 C 9.231541 7.485476 7.596212 7.341408 7.878848 23 C 9.227481 7.676948 7.631445 7.540366 7.927108 24 C 8.336179 6.830774 6.599277 6.595195 6.865320 25 C 7.360830 5.630832 5.342896 5.233304 5.556203 26 C 3.298550 2.513518 1.523521 2.534446 2.996442 27 C 3.697022 3.578312 2.531584 3.620625 3.664307 28 C 4.367192 4.718798 3.806458 4.768363 4.659544 29 C 4.692722 5.077796 4.349494 5.121801 5.099160 30 C 4.379334 4.391188 3.847979 4.419979 4.640408 31 C 3.689190 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212155 6.616900 7.616001 33 H 1.081251 2.861439 3.567830 4.866348 5.897132 34 H 4.331518 2.644312 1.922165 2.491939 3.088018 35 H 4.919495 2.741597 2.168124 1.093890 2.155003 36 H 8.121472 5.739902 5.873735 4.948483 5.670686 37 H 8.602640 6.557113 6.819666 6.309586 7.042947 38 H 10.072261 8.348261 8.559032 8.273618 8.858617 39 H 8.581177 7.288096 6.941290 7.071721 7.207635 40 H 6.804942 5.139608 4.623206 4.606746 4.782815 41 H 3.967116 3.815767 2.721549 3.861045 3.816140 42 H 5.525353 6.125503 5.433292 6.173159 6.064324 43 H 5.038023 5.072266 4.697019 5.094320 5.353674 44 H 2.734468 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042067 4.213963 2.776885 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573433 8.982761 8.551636 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737010 9.094014 31 C 4.524782 6.846639 6.606908 11.493846 7.764301 32 H 6.732514 7.888358 6.999162 8.828276 7.084303 33 H 5.726785 7.628268 7.211460 11.266662 8.067329 34 H 2.451105 4.200379 3.185383 7.108882 3.792865 35 H 2.118397 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826414 2.740236 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407098 39 H 6.181801 5.880666 4.631872 2.674021 3.406832 40 H 3.774987 4.030337 2.683310 4.593831 2.150248 41 H 4.889462 7.136067 6.280208 9.778168 6.913798 42 H 7.638219 10.049854 9.628575 13.940963 10.620976 43 H 6.510789 8.766358 8.659655 13.628462 9.868002 44 H 3.388296 5.143693 5.011399 9.887131 6.131575 45 H 2.546025 3.913073 3.528333 8.131803 4.476684 46 H 2.764294 4.797991 4.187316 8.566606 5.081690 47 H 2.690425 4.481707 4.391624 9.421611 5.574944 48 H 3.434131 5.704596 5.400960 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037582 9.080589 9.038036 7.930078 6.717740 27 C 8.707713 9.617740 9.376167 8.155221 7.068206 28 C 10.090582 11.001328 10.736289 9.493961 8.430772 29 C 10.847238 11.857685 11.719391 10.532011 9.387533 30 C 10.325611 11.435604 11.459814 10.366944 9.134072 31 C 8.970758 10.104152 10.188848 9.147724 7.883567 32 H 7.856324 8.302372 8.032876 7.270450 6.765299 33 H 9.090381 10.050039 10.099620 9.188433 8.134042 34 H 5.120934 6.012334 5.856929 4.738850 3.549849 35 H 6.800441 8.070155 8.399507 7.541866 6.166787 36 H 2.929416 4.249299 5.271600 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262525 9.057893 8.684978 7.412187 6.426471 42 H 11.924938 12.924531 12.757693 11.549924 10.427129 43 H 11.052787 12.215026 12.322643 11.275983 10.010514 44 H 7.097323 8.255496 8.567671 7.788514 6.551813 45 H 5.418664 6.521373 6.821674 6.100886 4.908268 46 H 6.437715 7.422971 7.300827 6.143216 4.914331 47 H 6.771953 7.925528 8.078725 7.113214 5.803291 48 H 7.827887 8.929389 8.929054 7.816104 6.534945 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649024 5.638956 6.474502 7.246081 7.254664 33 H 3.121897 3.604839 4.014659 4.035530 3.598857 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758629 4.036916 4.993998 5.048542 4.095293 36 H 7.295110 8.312033 9.598532 10.022268 9.203338 37 H 8.338194 9.149148 10.518431 11.160966 10.514999 38 H 10.059359 10.641786 12.027376 12.854179 12.386060 39 H 8.155185 8.195985 9.481330 10.612281 10.588824 40 H 5.897022 6.131512 7.471968 8.478073 8.316541 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320589 3.653297 4.737915 5.443991 5.226288 47 H 4.006246 4.726046 5.640880 5.962963 5.409417 48 H 2.663620 3.188238 3.928232 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109046 4.159219 0.000000 34 H 4.433170 4.951918 4.910503 0.000000 35 H 2.824019 7.117039 4.795808 3.492953 0.000000 36 H 7.843565 8.688672 8.556254 5.241773 5.201964 37 H 9.137458 8.315025 9.275373 5.649679 6.813016 38 H 11.038925 9.057717 10.895981 7.036230 8.940046 39 H 9.446172 7.324309 9.455447 5.024273 8.080827 40 H 7.124839 6.403625 7.536391 2.762116 5.623174 41 H 3.368415 5.283104 4.149048 3.165933 4.518272 42 H 3.389596 8.032544 4.802518 6.928985 6.056087 43 H 2.135099 8.047854 4.126002 6.554353 4.566535 44 H 2.794039 5.150831 2.702166 3.633598 2.572182 45 H 4.099030 4.582082 3.798089 2.546473 3.019072 46 H 4.247934 7.379906 6.214295 2.662281 3.061599 47 H 4.429265 8.570763 6.827307 3.900317 2.516912 48 H 3.068388 7.874454 5.718107 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309176 0.000000 38 H 4.710879 2.459149 0.000000 39 H 6.298186 4.957105 4.301408 0.000000 40 H 4.758633 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815005 10.103605 7.350933 5.444961 42 H 11.085362 12.244276 13.926211 11.589069 9.497639 43 H 9.711221 11.158545 13.134036 11.550468 9.235064 44 H 6.035324 7.109048 9.065057 8.302785 6.105007 45 H 4.819059 5.519123 7.341679 6.673141 4.592476 46 H 5.809597 6.874469 8.449169 6.369730 4.033442 47 H 5.372403 6.959705 8.856056 7.531666 5.145052 48 H 6.701142 8.108014 9.919669 8.081798 5.695755 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514082 0.000000 45 H 4.563387 7.190072 6.074724 1.773867 0.000000 46 H 3.492374 6.400435 6.061854 4.762901 4.395575 47 H 4.894386 6.878347 5.989842 4.918711 4.817703 48 H 3.550518 5.137171 4.551642 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210798893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000019 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2395 2218. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2122 320. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000114 -0.000001078 -0.000000759 2 9 -0.000000027 -0.000000216 -0.000000186 3 9 0.000000956 0.000001377 0.000000554 4 8 0.000000295 0.000000479 0.000000002 5 7 -0.000001024 0.000000574 0.000001057 6 7 -0.000000616 0.000000088 0.000000138 7 7 -0.000000837 0.000001006 0.000001392 8 7 0.000000002 -0.000000412 -0.000000372 9 7 -0.000000274 -0.000000162 0.000000074 10 6 -0.000000849 0.000000873 0.000001269 11 6 -0.000000540 -0.000000154 0.000000433 12 6 -0.000000400 0.000000105 0.000000252 13 6 0.000000113 0.000000111 -0.000000019 14 6 0.000000298 -0.000000301 -0.000000420 15 6 0.000000782 -0.000000138 -0.000000546 16 6 0.000000110 -0.000000519 -0.000000445 17 6 -0.000000191 -0.000001075 -0.000000754 18 6 -0.000000037 -0.000000642 -0.000000440 19 6 -0.000000252 -0.000000032 -0.000000081 20 6 -0.000000119 -0.000000555 -0.000000379 21 6 -0.000000372 -0.000000841 -0.000000479 22 6 -0.000000424 -0.000000736 -0.000000356 23 6 -0.000000194 -0.000000380 -0.000000096 24 6 0.000000072 -0.000000040 0.000000014 25 6 -0.000000005 -0.000000083 -0.000000176 26 6 0.000000326 0.000000308 0.000000074 27 6 0.000000439 0.000000776 0.000000415 28 6 0.000000748 0.000000971 0.000000389 29 6 0.000000648 0.000000800 0.000000275 30 6 0.000000302 0.000000422 0.000000212 31 6 0.000000271 0.000000179 0.000000060 32 1 -0.000001005 0.000000879 0.000001288 33 1 -0.000000658 0.000000451 0.000000711 34 1 0.000000131 0.000000127 0.000000121 35 1 0.000000174 -0.000000438 -0.000000473 36 1 -0.000000389 -0.000001328 -0.000000892 37 1 -0.000000608 -0.000001156 -0.000000559 38 1 -0.000000655 -0.000000939 -0.000000385 39 1 0.000000263 0.000000288 0.000000073 40 1 0.000000337 0.000000063 -0.000000111 41 1 0.000000596 0.000000892 0.000000380 42 1 0.000000772 0.000001021 0.000000347 43 1 0.000000301 0.000000277 0.000000024 44 1 -0.000000578 -0.000000255 0.000000155 45 1 -0.000000554 -0.000000279 0.000000085 46 1 0.000000917 0.000000087 -0.000000488 47 1 0.000000929 -0.000000411 -0.000000863 48 1 0.000000939 0.000000017 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001392 RMS 0.000000571 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 0.000000059 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= -1.32D-11 DEPred=-1.56D-11 R= 8.46D-01 Trust test= 8.46D-01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-8.18900265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14352 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00000 -0.00000 3.11787 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00363 0.00000 0.00000 0.00001 0.00001 0.00365 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 -0.00518 D11 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10432 -0.00000 0.00000 -0.00000 -0.00000 -3.10432 D13 0.04525 0.00000 0.00000 0.00001 0.00001 0.04525 D14 -1.58356 0.00000 0.00000 -0.00000 -0.00000 -1.58356 D15 2.55361 0.00000 0.00000 -0.00000 -0.00000 2.55361 D16 0.51161 0.00000 0.00000 -0.00000 -0.00000 0.51161 D17 1.51155 -0.00000 0.00000 -0.00001 -0.00001 1.51154 D18 -0.63446 -0.00000 0.00000 -0.00001 -0.00001 -0.63448 D19 -2.67647 -0.00000 0.00000 -0.00001 -0.00001 -2.67648 D20 -0.00107 -0.00000 0.00000 -0.00001 -0.00001 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 0.00001 0.00001 0.00415 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D28 0.01294 0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D30 0.90108 -0.00000 0.00000 -0.00000 -0.00000 0.90108 D31 3.01985 -0.00000 0.00000 -0.00000 -0.00000 3.01984 D32 -1.15020 0.00000 0.00000 -0.00000 -0.00000 -1.15020 D33 3.03379 -0.00000 0.00000 -0.00000 -0.00000 3.03379 D34 -1.13063 0.00000 0.00000 -0.00000 -0.00000 -1.13063 D35 0.98251 0.00000 0.00000 -0.00000 -0.00000 0.98251 D36 -1.16052 -0.00000 0.00000 -0.00000 -0.00000 -1.16052 D37 0.95825 0.00000 0.00000 -0.00000 -0.00000 0.95825 D38 3.07139 0.00000 0.00000 -0.00000 -0.00000 3.07139 D39 -1.04338 0.00000 0.00000 -0.00000 -0.00000 -1.04338 D40 1.08499 -0.00000 0.00000 -0.00000 -0.00000 1.08499 D41 -3.13419 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D42 3.12512 0.00000 0.00000 -0.00000 -0.00000 3.12512 D43 -1.02970 -0.00000 0.00000 -0.00000 -0.00000 -1.02970 D44 1.03431 0.00000 0.00000 -0.00000 -0.00000 1.03431 D45 1.01971 -0.00000 0.00000 -0.00000 -0.00000 1.01971 D46 -3.13511 -0.00000 0.00000 -0.00000 -0.00000 -3.13511 D47 -1.07110 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0.00001 0.00001 -1.77614 D66 1.33922 0.00000 0.00000 0.00001 0.00001 1.33923 D67 0.29864 0.00000 0.00000 0.00001 0.00001 0.29865 D68 -2.86917 0.00000 0.00000 0.00001 0.00001 -2.86916 D69 -0.01265 -0.00000 0.00000 -0.00000 -0.00000 -0.01265 D70 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D71 3.10250 -0.00000 0.00000 0.00000 0.00000 3.10251 D72 -0.02255 0.00000 0.00000 0.00000 0.00000 -0.02254 D73 2.87325 0.00000 0.00000 0.00003 0.00003 2.87328 D74 -0.27080 0.00000 0.00000 0.00003 0.00003 -0.27077 D75 -0.28573 0.00000 0.00000 0.00003 0.00003 -0.28570 D76 2.85341 0.00000 0.00000 0.00003 0.00003 2.85344 D77 3.12776 -0.00000 0.00000 0.00000 0.00000 3.12776 D78 -0.03377 0.00000 0.00000 0.00000 0.00000 -0.03376 D79 -0.01140 -0.00000 0.00000 0.00000 0.00000 -0.01140 D80 3.11026 0.00000 0.00000 0.00000 0.00000 3.11026 D81 -3.13085 -0.00000 0.00000 -0.00000 -0.00000 -3.13085 D82 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D83 0.00834 -0.00000 0.00000 -0.00000 -0.00000 0.00834 D84 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D85 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D87 -3.11563 -0.00000 0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 -0.00000 0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D92 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12462 -0.00000 0.00000 0.00000 0.00000 -3.12461 D102 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000022 0.000004 NO Predicted change in Energy=-1.738099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972963 6.685675 2 9 0 -2.018490 10.802732 2.800188 3 9 0 2.366572 9.395210 -0.054846 4 8 0 1.083373 8.432578 4.455565 5 7 0 1.115337 11.190446 5.099051 6 7 0 2.097019 10.918147 5.982101 7 7 0 2.730065 12.575630 4.579130 8 7 0 -0.484684 7.382126 6.489049 9 7 0 3.758518 4.215876 11.982158 10 6 0 3.039218 11.773528 5.629296 11 6 0 1.511162 12.175275 4.271194 12 6 0 -0.112704 10.433348 5.106643 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349042 8.335058 4.371640 15 6 0 -1.352183 7.108871 3.451826 16 6 0 -1.469128 7.889813 5.802132 17 6 0 -2.181898 7.279899 8.045554 18 6 0 -0.861543 7.036549 7.767931 19 6 0 2.977806 4.698299 11.269391 20 6 0 0.125555 6.445501 8.681324 21 6 0 -0.111910 6.374162 10.061044 22 6 0 0.817373 5.800558 10.912227 23 6 0 2.015285 5.290120 10.393830 24 6 0 2.267873 5.364747 9.018331 25 6 0 1.329335 5.937668 8.175093 26 6 0 0.056484 9.651384 2.723855 27 6 0 1.173928 9.306743 1.963452 28 6 0 1.281479 9.742298 0.651786 29 6 0 0.308409 10.522350 0.047122 30 6 0 -0.810994 10.873872 0.793771 31 6 0 -0.916156 10.437339 2.103753 32 1 0 3.982971 11.823851 6.155272 33 1 0 0.886159 12.564612 3.479429 34 1 0 0.931535 8.013624 5.323169 35 1 0 -2.212462 8.963235 4.133951 36 1 0 -2.731950 7.071852 8.951962 37 1 0 -1.024038 6.787063 10.479754 38 1 0 0.627624 5.751973 11.979090 39 1 0 3.196222 4.971207 8.618315 40 1 0 1.519964 5.990388 7.109044 41 1 0 1.954608 8.701576 2.407152 42 1 0 0.428276 10.844589 -0.981050 43 1 0 -1.604694 11.481729 0.373489 44 1 0 -0.937376 11.088960 4.820664 45 1 0 -0.265810 10.108333 6.137468 46 1 0 -0.463417 6.500624 3.634177 47 1 0 -2.239527 6.496789 3.633183 48 1 0 -1.354694 7.415220 2.402879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430694 3.905889 5.599207 2.832125 0.000000 6 N 5.895808 5.203394 6.231912 3.088016 1.348193 7 N 7.617030 5.371832 5.632134 4.460016 2.190068 8 N 2.554162 5.259353 7.416517 2.774402 4.358379 9 N 9.345096 12.691299 13.177727 9.032529 10.149295 10 C 7.181377 5.875943 6.198251 4.045357 2.079053 11 C 6.595176 4.062780 5.212975 3.771575 1.346074 12 C 4.082164 3.014664 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435816 3.841293 15 C 3.714192 3.809620 5.599396 2.948156 5.045915 16 C 1.736538 4.218834 7.161215 2.936511 4.250642 17 C 1.714008 6.320674 9.527833 4.987853 5.903051 18 C 2.541483 6.340436 8.785206 4.086975 5.318443 19 C 8.186118 11.573870 12.274890 7.997621 9.148216 20 C 3.980877 7.626936 9.489131 4.766858 6.027176 21 C 4.697981 8.715923 10.844392 6.089924 7.023112 22 C 6.071661 9.943291 11.644665 6.977590 7.933012 23 C 6.761599 10.213894 11.231652 6.782809 7.978624 24 C 6.292322 9.306443 9.928591 5.624363 7.115325 25 C 4.977393 7.985385 8.986787 4.485528 6.090936 26 C 5.255761 2.374225 3.622611 2.353468 3.021827 27 C 6.417353 3.623484 2.346008 2.642536 3.658381 28 C 7.585749 4.077983 1.340607 4.027822 4.680054 29 C 7.827125 3.615584 2.348804 4.939847 5.159406 30 C 6.910548 2.342822 3.606040 4.791376 4.727199 31 C 5.590324 1.354131 4.064713 3.680789 3.696748 32 H 7.958655 6.951029 6.861240 4.774662 3.120918 33 H 6.794841 3.464473 4.972709 4.250346 2.136359 34 H 4.125040 4.779874 5.735081 0.975353 3.190017 35 H 2.837853 2.280415 6.220946 3.353738 4.118996 36 H 2.449669 7.229994 10.607333 6.051929 6.827105 37 H 4.422243 8.722974 11.369981 6.590884 7.274522 38 H 6.770292 10.805755 12.693020 7.999799 8.783496 39 H 7.118047 9.749384 9.771583 5.811515 7.442730 40 H 4.918928 7.365158 7.976897 3.632610 5.589669 41 H 6.558009 4.511634 2.590806 2.242189 3.761007 42 H 8.861003 4.504018 2.591438 5.983622 6.128564 43 H 7.348252 2.553651 4.506439 5.760761 5.460252 44 H 4.157632 2.309341 6.128251 3.357542 2.073989 45 H 3.482611 3.832951 6.766294 2.730795 2.038834 46 H 4.209659 4.649938 5.476893 2.607621 5.160693 47 H 3.466762 4.391341 6.574082 3.932589 5.952671 48 H 4.608268 3.474725 4.879405 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407452 6.399600 0.000000 9 N 9.147771 11.213743 7.629165 0.000000 10 C 1.320563 1.357126 5.695742 9.899210 0.000000 11 C 2.202454 1.319406 5.645934 11.307591 2.083457 12 C 2.425764 3.598468 3.370367 10.045697 3.464658 13 C 3.299297 4.400737 2.971881 10.016484 4.284943 14 C 4.597964 5.887666 2.477623 10.048623 5.715033 15 C 5.727990 6.915274 3.170479 10.356411 6.766446 16 C 4.681944 6.409823 1.303353 8.889253 5.953007 17 C 5.983629 8.011756 2.305145 7.757166 7.300072 18 C 5.197026 7.331406 1.377311 6.860092 6.498359 19 C 8.210830 10.337955 6.484091 1.162016 9.048388 20 C 5.583640 7.822401 2.460840 5.391211 6.796483 21 C 6.493454 8.751366 3.730161 4.830020 7.663103 22 C 7.220342 9.469324 4.874547 3.508034 8.277821 23 C 7.151554 9.348813 5.086616 2.591456 8.110722 24 C 6.331519 8.480386 4.247783 3.510869 7.290611 25 C 5.495791 7.678250 2.867032 4.833140 6.592575 26 C 4.047795 4.375077 4.429343 11.356319 4.673519 27 C 4.426993 4.466425 5.190007 11.531328 4.796118 28 C 5.519057 5.054721 6.539372 12.847350 5.656072 29 C 6.211261 5.533486 7.210300 13.932694 6.339040 30 C 5.947880 5.455641 6.688420 13.798165 6.246264 31 C 4.934773 4.898439 5.362025 12.575455 5.464415 32 H 2.099310 2.149225 6.308746 9.585628 1.081598 33 H 3.231160 2.146964 6.147779 12.257579 3.143788 34 H 3.198250 4.959859 1.940037 8.170488 4.321218 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850767 8.902069 3.348495 7.711347 8.151825 37 H 6.858260 9.078445 4.070717 5.633920 8.056167 38 H 8.050613 10.283092 5.833968 3.487421 9.077159 39 H 6.597270 8.623199 4.888289 3.493157 7.431720 40 H 5.087810 7.157529 2.517925 5.648651 6.159749 41 H 4.208769 4.508560 4.934874 10.726432 4.582083 42 H 7.160698 6.261816 8.283992 14.935700 7.167748 43 H 6.743651 6.137929 7.447230 14.707748 7.019584 44 H 3.253563 3.964676 4.090117 10.980788 4.115315 45 H 2.502578 4.182253 2.757484 9.223702 3.735548 46 H 5.619884 6.927984 2.987941 9.629829 6.637204 47 H 6.623553 7.908474 3.466881 10.530171 7.726162 48 H 6.082405 6.931894 4.177894 11.320041 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200639 4.781527 4.814412 3.912116 4.671189 18 C 6.653075 4.379664 4.269476 3.668593 4.344504 19 C 10.345578 8.967804 8.932331 8.917769 9.256024 20 C 7.362029 5.360787 5.283602 4.931353 5.474616 21 C 8.355217 6.404926 6.529024 6.143690 6.764601 22 C 9.231559 7.485492 7.596221 7.341411 7.878847 23 C 9.227469 7.676945 7.631443 7.540366 7.927113 24 C 8.336139 6.830751 6.599264 6.595192 6.865329 25 C 7.360790 5.630808 5.342882 5.233301 5.556213 26 C 3.298542 2.513518 1.523521 2.534446 2.996441 27 C 3.697009 3.578311 2.531584 3.620624 3.664306 28 C 4.367179 4.718797 3.806458 4.768363 4.659543 29 C 4.692714 5.077796 4.349493 5.121801 5.099159 30 C 4.379330 4.391188 3.847979 4.419979 4.640407 31 C 3.689186 3.108520 2.562030 3.122545 3.617474 32 H 3.127793 4.450581 5.212158 6.616901 7.616004 33 H 1.081251 2.861440 3.567820 4.866342 5.897122 34 H 4.331508 2.644311 1.922164 2.491938 3.088019 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121485 5.739912 5.873738 4.948482 5.670681 37 H 8.602691 6.557153 6.819689 6.309594 7.042940 38 H 10.072295 8.348287 8.559047 8.273623 8.858614 39 H 8.581112 7.288060 6.941267 7.071716 7.207648 40 H 6.804874 5.139563 4.623177 4.606741 4.782831 41 H 3.967101 3.815766 2.721547 3.861044 3.816140 42 H 5.525345 6.125503 5.433292 6.173159 6.064323 43 H 5.038022 5.072266 4.697019 5.094321 5.353672 44 H 2.734473 1.091648 2.187360 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170089 46 H 6.042055 4.213962 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719912 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941109 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300163 6.765641 27 C 4.871232 7.236134 6.556592 10.540031 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756628 29 C 6.573433 8.982763 8.551637 12.922251 9.550057 30 C 5.866977 8.208799 7.960309 12.737006 9.094014 31 C 4.524784 6.846644 6.606911 11.493844 7.764302 32 H 6.732513 7.888363 6.999160 8.828254 7.084296 33 H 5.726785 7.628280 7.211462 11.266649 8.067326 34 H 2.451105 4.200380 3.185383 7.108879 3.792865 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740230 2.728119 4.582708 2.161615 38 H 6.864513 5.069583 4.647754 2.671565 3.407098 39 H 6.181799 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030343 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280205 9.778162 6.913794 42 H 7.638219 10.049856 9.628576 13.940957 10.620974 43 H 6.510791 8.766363 8.659658 13.628459 9.868003 44 H 3.388300 5.143704 5.011404 9.887127 6.131577 45 H 2.546027 3.913084 3.528337 8.131799 4.476685 46 H 2.764296 4.797989 4.187319 8.566615 5.081695 47 H 2.690422 4.481696 4.391620 9.421614 5.574942 48 H 3.434131 5.704591 5.400960 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037592 9.080597 9.038034 7.930065 6.717725 27 C 8.707722 9.617746 9.376163 8.155205 7.068190 28 C 10.090591 11.001334 10.736284 9.493946 8.430756 29 C 10.847247 11.857692 11.719387 10.531997 9.387519 30 C 10.325622 11.435613 11.459812 10.366932 9.134059 31 C 8.970769 10.104161 10.188847 9.147711 7.883555 32 H 7.856348 8.302390 8.032858 7.270398 6.765250 33 H 9.090405 10.050056 10.099609 9.188396 8.134006 34 H 5.120945 6.012342 5.856928 4.738837 3.549832 35 H 6.800445 8.070158 8.399507 7.541862 6.166783 36 H 2.929411 4.249297 5.271603 5.283640 4.287650 37 H 1.085257 2.133311 3.389057 3.872392 3.401661 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262531 9.057897 8.684973 7.412169 6.426453 42 H 11.924947 12.924538 12.757689 11.549909 10.427115 43 H 11.052799 12.215036 12.322642 11.275971 10.010502 44 H 7.097344 8.255511 8.567668 7.788494 6.551792 45 H 5.418687 6.521390 6.821671 6.100863 4.908243 46 H 6.437715 7.422973 7.300836 6.143230 4.914346 47 H 6.771942 7.925519 8.078727 7.113227 5.803304 48 H 7.827887 8.929390 8.929060 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638964 6.474511 7.246089 7.254671 33 H 3.121883 3.604817 4.014636 4.035513 3.598846 34 H 3.194433 3.608131 4.993255 5.875258 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295113 8.312033 9.598532 10.022270 9.203342 37 H 8.338216 9.149167 10.518450 11.160986 10.515021 38 H 10.059374 10.641798 12.027388 12.854193 12.386075 39 H 8.155162 8.195960 9.481305 10.612257 10.588802 40 H 5.896995 6.131483 7.471941 8.478048 8.316518 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910841 4.965857 4.034613 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320583 3.653290 4.737908 5.443984 5.226281 47 H 4.006247 4.726047 5.640881 5.962965 5.409420 48 H 2.663621 3.188242 3.928235 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506817 0.000000 33 H 3.109037 4.159219 0.000000 34 H 4.433170 4.951918 4.910492 0.000000 35 H 2.824021 7.117039 4.795807 3.492952 0.000000 36 H 7.843569 8.688678 8.556269 5.241774 5.201964 37 H 9.137481 8.315077 9.275423 5.649698 6.813024 38 H 11.038940 9.057755 10.896015 7.036244 8.940051 39 H 9.446151 7.324226 9.455387 5.024251 8.080821 40 H 7.124816 6.403544 7.536328 2.762080 5.623167 41 H 3.368415 5.283111 4.149026 3.165930 4.518271 42 H 3.389596 8.032553 4.802501 6.928983 6.056089 43 H 2.135099 8.047860 4.125996 6.554352 4.566537 44 H 2.794041 5.150831 2.702174 3.633598 2.572182 45 H 4.099030 4.582080 3.798093 2.546473 3.019070 46 H 4.247929 7.379908 6.214279 2.662283 3.061599 47 H 4.429267 8.570764 6.827300 3.900317 2.516915 48 H 3.068387 7.874462 5.718096 3.756730 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309160 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298194 4.957104 4.301407 0.000000 40 H 4.758643 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815022 10.103616 7.350905 5.444929 42 H 11.085364 12.244295 13.926224 11.589045 9.497615 43 H 9.711226 11.158568 13.134052 11.550448 9.235043 44 H 6.035335 7.109088 9.065083 8.302752 6.104969 45 H 4.819071 5.519166 7.341706 6.673105 4.592431 46 H 5.809594 6.874465 8.449167 6.369749 4.033466 47 H 5.372392 6.959685 8.856042 7.531687 5.145078 48 H 6.701136 8.108010 9.919667 8.081812 5.695770 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514083 0.000000 45 H 4.563385 7.190071 6.074724 1.773867 0.000000 46 H 3.492367 6.400427 6.061848 4.762900 4.395575 47 H 4.894385 6.878349 5.989845 4.918713 4.817702 48 H 3.550523 5.137171 4.551639 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213986054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000017 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2858 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1718 1449. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000065 -0.000001050 -0.000000809 2 9 -0.000000043 -0.000000207 -0.000000119 3 9 0.000000917 0.000001390 0.000000595 4 8 0.000000203 0.000000250 0.000000256 5 7 -0.000000221 -0.000000149 -0.000000012 6 7 -0.000000871 0.000000719 0.000001483 7 7 -0.000000902 0.000000360 0.000000787 8 7 0.000000200 -0.000000331 -0.000000365 9 7 -0.000000201 -0.000000053 0.000000100 10 6 -0.000000950 0.000000584 0.000000843 11 6 -0.000000860 0.000001359 0.000001297 12 6 -0.000000449 -0.000000275 0.000000099 13 6 0.000000068 0.000000025 0.000000068 14 6 0.000000269 -0.000000272 -0.000000348 15 6 0.000000802 -0.000000137 -0.000000605 16 6 -0.000000002 -0.000000489 -0.000000561 17 6 -0.000000272 -0.000001019 -0.000000715 18 6 -0.000000206 -0.000000722 -0.000000443 19 6 -0.000000445 -0.000000213 -0.000000175 20 6 -0.000000137 -0.000000544 -0.000000368 21 6 -0.000000434 -0.000000826 -0.000000298 22 6 -0.000000319 -0.000000734 -0.000000315 23 6 -0.000000134 -0.000000286 -0.000000137 24 6 0.000000062 -0.000000059 0.000000024 25 6 0.000000266 -0.000000248 -0.000000164 26 6 0.000000240 0.000000379 0.000000161 27 6 0.000000668 0.000000735 0.000000160 28 6 0.000000668 0.000001010 0.000000359 29 6 0.000000609 0.000000835 0.000000343 30 6 0.000000459 0.000000404 0.000000008 31 6 0.000000122 0.000000214 -0.000000032 32 1 -0.000001045 0.000000817 0.000001273 33 1 -0.000000635 0.000000445 0.000000782 34 1 0.000000173 0.000000220 0.000000011 35 1 0.000000171 -0.000000494 -0.000000473 36 1 -0.000000336 -0.000001349 -0.000000868 37 1 -0.000000623 -0.000001086 -0.000000554 38 1 -0.000000671 -0.000000883 -0.000000381 39 1 0.000000215 0.000000263 0.000000052 40 1 0.000000290 0.000000046 -0.000000179 41 1 0.000000611 0.000000893 0.000000375 42 1 0.000000750 0.000001000 0.000000412 43 1 0.000000313 0.000000255 0.000000055 44 1 -0.000000504 -0.000000212 0.000000097 45 1 -0.000000559 -0.000000256 0.000000160 46 1 0.000000936 0.000000048 -0.000000472 47 1 0.000000925 -0.000000385 -0.000000859 48 1 0.000000949 0.000000029 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001483 RMS 0.000000576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000077 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= 2.27D-11 DEPred=-1.74D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.42027152D-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= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 -0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 -0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 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2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14352 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00001 0.00001 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00365 -0.00000 0.00000 -0.00002 -0.00002 0.00363 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00002 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-0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.115701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961770 7.972970 6.685674 2 9 0 -2.018492 10.802721 2.800186 3 9 0 2.366582 9.395227 -0.054843 4 8 0 1.083379 8.432581 4.455567 5 7 0 1.115326 11.190453 5.099054 6 7 0 2.097011 10.918158 5.982101 7 7 0 2.730041 12.575653 4.579136 8 7 0 -0.484680 7.382117 6.489045 9 7 0 3.758508 4.215857 11.982158 10 6 0 3.039204 11.773545 5.629294 11 6 0 1.511136 12.175298 4.271208 12 6 0 -0.112709 10.433345 5.106643 13 6 0 -0.057031 9.194294 4.172750 14 6 0 -1.349035 8.335050 4.371636 15 6 0 -1.352165 7.108862 3.451823 16 6 0 -1.469122 7.889808 5.802128 17 6 0 -2.181891 7.279909 8.045555 18 6 0 -0.861538 7.036549 7.767930 19 6 0 2.977797 4.698281 11.269390 20 6 0 0.125557 6.445498 8.681324 21 6 0 -0.111885 6.374210 10.061050 22 6 0 0.817395 5.800602 10.912232 23 6 0 2.015280 5.290107 10.393829 24 6 0 2.267846 5.364685 9.018323 25 6 0 1.329312 5.937612 8.175085 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173935 9.306751 1.963453 28 6 0 1.281486 9.742308 0.651787 29 6 0 0.308413 10.522355 0.047123 30 6 0 -0.810994 10.873870 0.793771 31 6 0 -0.916156 10.437335 2.103752 32 1 0 3.982960 11.823869 6.155265 33 1 0 0.886125 12.564638 3.479451 34 1 0 0.931541 8.013625 5.323170 35 1 0 -2.212458 8.963221 4.133942 36 1 0 -2.731942 7.071866 8.951965 37 1 0 -1.023991 6.787156 10.479763 38 1 0 0.627664 5.752056 11.979101 39 1 0 3.196174 4.971101 8.618302 40 1 0 1.519922 5.990293 7.109031 41 1 0 1.954619 8.701588 2.407153 42 1 0 0.428279 10.844596 -0.981048 43 1 0 -1.604697 11.481723 0.373489 44 1 0 -0.937386 11.088951 4.820663 45 1 0 -0.265816 10.108329 6.137468 46 1 0 -0.463400 6.500616 3.634182 47 1 0 -2.239510 6.496778 3.633173 48 1 0 -1.354669 7.415209 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898396 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641966 4.240219 4.787181 0.000000 5 N 5.430678 3.905886 5.599208 2.832129 0.000000 6 N 5.895796 5.203391 6.231909 3.088018 1.348193 7 N 7.617014 5.371826 5.632137 4.460024 2.190068 8 N 2.554162 5.259352 7.416520 2.774403 4.358384 9 N 9.345094 12.691301 13.177736 9.032532 10.149311 10 C 7.181364 5.875937 6.198244 4.045359 2.079052 11 C 6.595157 4.062776 5.212994 3.771591 1.346074 12 C 4.082147 3.014663 5.819409 2.420245 1.442685 13 C 4.030375 2.884146 4.877174 1.400259 2.493413 14 C 2.843728 3.001171 5.875670 2.435815 3.841294 15 C 3.714202 3.809622 5.599398 2.948153 5.045916 16 C 1.736538 4.218830 7.161217 2.936510 4.250641 17 C 1.714008 6.320665 9.527834 4.987850 5.903039 18 C 2.541483 6.340431 8.785209 4.086973 5.318440 19 C 8.186116 11.573872 12.274898 7.997624 9.148232 20 C 3.980877 7.626934 9.489136 4.766858 6.027179 21 C 4.697982 8.715905 10.844382 6.089908 7.023079 22 C 6.071661 9.943277 11.644658 6.977577 7.932988 23 C 6.761597 10.213895 11.231659 6.782812 7.978636 24 C 6.292320 9.306458 9.928613 5.624383 7.115374 25 C 4.977390 7.985400 8.986809 4.485551 6.090985 26 C 5.255756 2.374225 3.622611 2.353469 3.021827 27 C 6.417351 3.623484 2.346008 2.642538 3.658382 28 C 7.585747 4.077983 1.340607 4.027825 4.680055 29 C 7.827120 3.615584 2.348804 4.939849 5.159406 30 C 6.910541 2.342822 3.606040 4.791377 4.727197 31 C 5.590316 1.354131 4.064713 3.680790 3.696746 32 H 7.958645 6.951023 6.861226 4.774660 3.120917 33 H 6.794820 3.464470 4.972741 4.250366 2.136359 34 H 4.125038 4.779874 5.735084 0.975353 3.190022 35 H 2.837851 2.280414 6.220945 3.353738 4.118998 36 H 2.449671 7.229985 10.607335 6.051926 6.827089 37 H 4.422245 8.722941 11.369958 6.590854 7.274457 38 H 6.770293 10.805732 12.693004 7.999778 8.783452 39 H 7.118043 9.749411 9.771620 5.811549 7.442807 40 H 4.918923 7.365187 7.976935 3.632658 5.589755 41 H 6.558010 4.511634 2.590806 2.242192 3.761009 42 H 8.860998 4.504017 2.591438 5.983625 6.128564 43 H 7.348243 2.553650 4.506439 5.760762 5.460250 44 H 4.157612 2.309339 6.128251 3.357542 2.073988 45 H 3.482593 3.832950 6.766295 2.730796 2.038835 46 H 4.209666 4.649943 5.476903 2.607621 5.160697 47 H 3.466780 4.391340 6.574082 3.932588 5.952673 48 H 4.608279 3.474730 4.879402 3.345544 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407460 6.399609 0.000000 9 N 9.147791 11.213771 7.629164 0.000000 10 C 1.320563 1.357126 5.695750 9.899238 0.000000 11 C 2.202455 1.319406 5.645942 11.307614 2.083457 12 C 2.425765 3.598468 3.370369 10.045704 3.464658 13 C 3.299296 4.400739 2.971883 10.016487 4.284942 14 C 4.597965 5.887668 2.477622 10.048622 5.715032 15 C 5.727990 6.915276 3.170475 10.356402 6.766444 16 C 4.681945 6.409822 1.303353 8.889252 5.953007 17 C 5.983620 8.011744 2.305145 7.757164 7.300063 18 C 5.197027 7.331406 1.377311 6.860091 6.498360 19 C 8.210851 10.337982 6.484090 1.162016 9.048415 20 C 5.583647 7.822408 2.460840 5.391209 6.796492 21 C 6.493420 8.751332 3.730157 4.830020 7.663070 22 C 7.220318 9.469300 4.874544 3.508034 8.277797 23 C 7.151572 9.348835 5.086615 2.591456 8.110744 24 C 6.331579 8.480452 4.247786 3.510868 7.290678 25 C 5.495851 7.678312 2.867036 4.833139 6.592639 26 C 4.047792 4.375077 4.429345 11.356324 4.673514 27 C 4.426990 4.466428 5.190010 11.531334 4.796112 28 C 5.519054 5.054723 6.539374 12.847357 5.656065 29 C 6.211257 5.533485 7.210301 13.932700 6.339032 30 C 5.947876 5.455638 6.688420 13.798170 6.246257 31 C 4.934770 4.898436 5.362025 12.575459 5.464409 32 H 2.099309 2.149225 6.308754 9.585661 1.081598 33 H 3.231161 2.146963 6.147787 12.257600 3.143788 34 H 3.198254 4.959868 1.940038 8.170490 4.321221 35 H 5.080255 6.138090 3.321387 10.944605 6.141168 36 H 6.850755 8.902053 3.348495 7.711342 8.151813 37 H 6.858192 9.078372 4.070708 5.633921 8.056096 38 H 8.050566 10.283042 5.833964 3.487421 9.077109 39 H 6.597363 8.623302 4.888295 3.493156 7.431827 40 H 5.087912 7.157633 2.517933 5.648651 6.159857 41 H 4.208767 4.508566 4.934878 10.726440 4.582078 42 H 7.160694 6.261814 8.283993 14.935706 7.167740 43 H 6.743648 6.137923 7.447229 14.707752 7.019577 44 H 3.253563 3.964673 4.090117 10.980795 4.115315 45 H 2.502581 4.182253 2.757487 9.223709 3.735551 46 H 5.619885 6.927992 2.987933 9.629815 6.637204 47 H 6.623555 7.908476 3.466880 10.530164 7.726162 48 H 6.082401 6.931893 4.177889 11.320030 6.979325 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369753 1.552580 0.000000 14 C 4.789382 2.543930 1.564331 0.000000 15 C 5.876961 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479413 17 C 7.200624 4.781514 4.814407 3.912117 4.671196 18 C 6.653074 4.379659 4.269474 3.668592 4.344504 19 C 10.345599 8.967811 8.932335 8.917768 9.256015 20 C 7.362035 5.360786 5.283602 4.931353 5.474613 21 C 8.355183 6.404898 6.529008 6.143685 6.764605 22 C 9.231535 7.485471 7.596208 7.341407 7.878848 23 C 9.227486 7.676950 7.631446 7.540365 7.927105 24 C 8.336196 6.830783 6.599283 6.595195 6.865315 25 C 7.360846 5.630841 5.342902 5.233305 5.556199 26 C 3.298552 2.513518 1.523522 2.534446 2.996442 27 C 3.697026 3.578312 2.531585 3.620625 3.664308 28 C 4.367195 4.718798 3.806459 4.768363 4.659545 29 C 4.692724 5.077796 4.349494 5.121801 5.099161 30 C 4.379335 4.391188 3.847979 4.419979 4.640409 31 C 3.689191 3.108520 2.562031 3.122544 3.617476 32 H 3.127792 4.450581 5.212155 6.616900 7.616000 33 H 1.081251 2.861439 3.567833 4.866349 5.897135 34 H 4.331522 2.644312 1.922165 2.491939 3.088017 35 H 4.919495 2.741597 2.168125 1.093890 2.155003 36 H 8.121466 5.739897 5.873733 4.948483 5.670689 37 H 8.602622 6.557099 6.819658 6.309584 7.042949 38 H 10.072248 8.348251 8.559026 8.273617 8.858618 39 H 8.581202 7.288111 6.941299 7.071722 7.207629 40 H 6.804969 5.139625 4.623218 4.606748 4.782807 41 H 3.967121 3.815767 2.721549 3.861046 3.816141 42 H 5.525355 6.125503 5.433292 6.173159 6.064326 43 H 5.038024 5.072265 4.697019 5.094320 5.353675 44 H 2.734467 1.091648 2.187360 2.820470 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170089 46 H 6.042071 4.213963 2.776885 2.166411 1.092301 47 H 6.835205 4.710728 3.511545 2.171984 1.093121 48 H 5.861907 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229199 0.000000 21 C 4.719909 3.027777 2.501814 3.716848 1.401822 22 C 5.975459 4.404759 3.772668 2.451532 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761261 2.484605 3.718624 1.401161 26 C 3.860882 6.241373 5.755244 10.300167 6.765642 27 C 4.871233 7.236134 6.556594 10.540037 7.376697 28 C 6.125652 8.527965 7.909056 11.876580 8.756630 29 C 6.573433 8.982761 8.551636 12.922257 9.550058 30 C 5.866976 8.208794 7.960306 12.737010 9.094014 31 C 4.524782 6.846638 6.606908 11.493847 7.764301 32 H 6.732514 7.888356 6.999163 8.828285 7.084306 33 H 5.726784 7.628263 7.211459 11.266668 8.067330 34 H 2.451105 4.200379 3.185382 7.108882 3.792865 35 H 2.118397 4.258543 4.329308 9.800157 5.699467 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826412 2.740238 2.728118 4.582709 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407097 39 H 6.181802 5.880664 4.631872 2.674020 3.406832 40 H 3.774988 4.030335 2.683310 4.593831 2.150248 41 H 4.889463 7.136068 6.280208 9.778169 6.913799 42 H 7.638219 10.049853 9.628575 13.940964 10.620976 43 H 6.510788 8.766356 8.659654 13.628463 9.868002 44 H 3.388294 5.143688 5.011397 9.887133 6.131574 45 H 2.546024 3.913068 3.528331 8.131806 4.476684 46 H 2.764294 4.797992 4.187316 8.566601 5.081688 47 H 2.690426 4.481710 4.391625 9.421607 5.574943 48 H 3.434132 5.704598 5.400960 10.235577 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413407 2.787976 2.410942 1.385692 0.000000 26 C 8.037578 9.080586 9.038037 7.930084 6.717745 27 C 8.707710 9.617737 9.376168 8.155227 7.068212 28 C 10.090579 11.001325 10.736290 9.493967 8.430777 29 C 10.847234 11.857682 11.719392 10.532016 9.387538 30 C 10.325607 11.435601 11.459815 10.366949 9.134076 31 C 8.970753 10.104148 10.188849 9.147728 7.883572 32 H 7.856315 8.302366 8.032884 7.270472 6.765319 33 H 9.090372 10.050032 10.099624 9.188448 8.134056 34 H 5.120930 6.012331 5.856930 4.738856 3.549855 35 H 6.800440 8.070154 8.399507 7.541867 6.166788 36 H 2.929418 4.249300 5.271599 5.283630 4.287640 37 H 1.085257 2.133313 3.389057 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262521 9.057890 8.684980 7.412193 6.426477 42 H 11.924934 12.924528 12.757694 11.549929 10.427134 43 H 11.052783 12.215023 12.322644 11.275988 10.010518 44 H 7.097316 8.255490 8.567672 7.788523 6.551822 45 H 5.418656 6.521368 6.821676 6.100895 4.908278 46 H 6.437715 7.422970 7.300823 6.143210 4.914325 47 H 6.771957 7.925530 8.078722 7.113208 5.803285 48 H 7.827887 8.929388 8.929051 7.816100 6.534941 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649022 5.638953 6.474498 7.246077 7.254662 33 H 3.121902 3.604845 4.014665 4.035535 3.598860 34 H 3.194434 3.608134 4.993257 5.875260 5.633195 35 H 2.758629 4.036916 4.993998 5.048542 4.095293 36 H 7.295109 8.312033 9.598532 10.022267 9.203337 37 H 8.338186 9.149141 10.518424 11.160958 10.514991 38 H 10.059354 10.641780 12.027370 12.854174 12.386054 39 H 8.155194 8.195995 9.481340 10.612290 10.588832 40 H 5.897033 6.131523 7.471978 8.478082 8.316550 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320590 3.653299 4.737918 5.443994 5.226290 47 H 4.006246 4.726047 5.640881 5.962964 5.409418 48 H 2.663620 3.188238 3.928232 4.239076 3.853198 31 32 33 34 35 31 C 0.000000 32 H 6.506809 0.000000 33 H 3.109048 4.159219 0.000000 34 H 4.433171 4.951919 4.910507 0.000000 35 H 2.824019 7.117039 4.795808 3.492953 0.000000 36 H 7.843563 8.688669 8.556247 5.241772 5.201964 37 H 9.137450 8.315005 9.275355 5.649671 6.813013 38 H 11.038919 9.057704 10.895969 7.036225 8.940044 39 H 9.446181 7.324343 9.455470 5.024282 8.080829 40 H 7.124849 6.403657 7.536415 2.762130 5.623176 41 H 3.368415 5.283101 4.149055 3.165933 4.518272 42 H 3.389596 8.032540 4.802523 6.928985 6.056087 43 H 2.135099 8.047851 4.126003 6.554353 4.566534 44 H 2.794039 5.150832 2.702164 3.633598 2.572182 45 H 4.099030 4.582083 3.798088 2.546474 3.019073 46 H 4.247936 7.379905 6.214300 2.662280 3.061599 47 H 4.429265 8.570763 6.827309 3.900317 2.516912 48 H 3.068389 7.874452 5.718111 3.756724 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309182 0.000000 38 H 4.710881 2.459149 0.000000 39 H 6.298182 4.957105 4.301407 0.000000 40 H 4.758629 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.814998 10.103600 7.350943 5.444973 42 H 11.085362 12.244268 13.926206 11.589077 9.497648 43 H 9.711219 11.158537 13.134031 11.550476 9.235073 44 H 6.035318 7.109033 9.065047 8.302799 6.105023 45 H 4.819054 5.519107 7.341669 6.673156 4.592495 46 H 5.809599 6.874471 8.449169 6.369722 4.033432 47 H 5.372408 6.959712 8.856061 7.531657 5.145040 48 H 6.701145 8.108015 9.919669 8.081792 5.695749 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514081 0.000000 45 H 4.563387 7.190072 6.074724 1.773867 0.000000 46 H 3.492376 6.400437 6.061856 4.762900 4.395574 47 H 4.894387 6.878347 5.989842 4.918711 4.817703 48 H 3.550517 5.137172 4.551643 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0209993582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000023 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000143 -0.000001072 -0.000000747 2 9 -0.000000017 -0.000000222 -0.000000205 3 9 0.000000978 0.000001369 0.000000537 4 8 0.000000320 0.000000521 -0.000000042 5 7 -0.000001183 0.000000847 0.000001348 6 7 -0.000000532 -0.000000099 -0.000000195 7 7 -0.000000865 0.000001256 0.000001574 8 7 -0.000000033 -0.000000435 -0.000000368 9 7 -0.000000306 -0.000000173 0.000000052 10 6 -0.000000843 0.000000856 0.000001384 11 6 -0.000000483 -0.000000623 0.000000129 12 6 -0.000000398 0.000000204 0.000000304 13 6 0.000000123 0.000000163 -0.000000046 14 6 0.000000302 -0.000000303 -0.000000433 15 6 0.000000787 -0.000000134 -0.000000532 16 6 0.000000142 -0.000000560 -0.000000382 17 6 -0.000000180 -0.000001086 -0.000000782 18 6 0.000000012 -0.000000609 -0.000000474 19 6 -0.000000131 -0.000000044 0.000000014 20 6 -0.000000126 -0.000000548 -0.000000404 21 6 -0.000000388 -0.000000834 -0.000000499 22 6 -0.000000472 -0.000000723 -0.000000346 23 6 -0.000000207 -0.000000400 -0.000000083 24 6 0.000000074 -0.000000033 -0.000000037 25 6 -0.000000047 -0.000000051 -0.000000214 26 6 0.000000344 0.000000292 0.000000061 27 6 0.000000391 0.000000781 0.000000473 28 6 0.000000746 0.000000969 0.000000405 29 6 0.000000655 0.000000794 0.000000260 30 6 0.000000273 0.000000421 0.000000260 31 6 0.000000300 0.000000177 0.000000083 32 1 -0.000000984 0.000000898 0.000001300 33 1 -0.000000660 0.000000457 0.000000689 34 1 0.000000130 0.000000102 0.000000132 35 1 0.000000171 -0.000000426 -0.000000478 36 1 -0.000000404 -0.000001326 -0.000000886 37 1 -0.000000609 -0.000001166 -0.000000563 38 1 -0.000000659 -0.000000947 -0.000000376 39 1 0.000000278 0.000000292 0.000000070 40 1 0.000000339 0.000000069 -0.000000091 41 1 0.000000596 0.000000889 0.000000379 42 1 0.000000776 0.000001025 0.000000333 43 1 0.000000300 0.000000280 0.000000019 44 1 -0.000000592 -0.000000264 0.000000171 45 1 -0.000000549 -0.000000282 0.000000061 46 1 0.000000910 0.000000096 -0.000000490 47 1 0.000000927 -0.000000416 -0.000000862 48 1 0.000000936 0.000000016 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001574 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 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= 1.55D-11 DEPred=-3.12D-11 R=-4.96D-01 Trust test=-4.96D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.15456984D-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= 2.41177674D-03 Quartic linear search produced a step of -0.64253. Iteration 1 RMS(Cart)= 0.00002277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 -0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 0.00000 -0.00000 2.55894 R4 2.53338 0.00000 -0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 0.00000 1.84315 R7 2.54772 -0.00000 -0.00000 0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 -0.00000 0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R21 2.95616 0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 -0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 -0.00000 0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 0.00000 -0.00000 2.64781 R35 2.61650 0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 -0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 -0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 -0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 -0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 0.00000 -0.00000 1.56401 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.233075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961775 7.972968 6.685676 2 9 0 -2.018491 10.802727 2.800186 3 9 0 2.366577 9.395215 -0.054845 4 8 0 1.083374 8.432579 4.455566 5 7 0 1.115333 11.190448 5.099052 6 7 0 2.097014 10.918152 5.982104 7 7 0 2.730059 12.575635 4.579132 8 7 0 -0.484683 7.382123 6.489047 9 7 0 3.758516 4.215869 11.982156 10 6 0 3.039213 11.773533 5.629297 11 6 0 1.511155 12.175282 4.271198 12 6 0 -0.112706 10.433347 5.106643 13 6 0 -0.057034 9.194295 4.172751 14 6 0 -1.349041 8.335056 4.371639 15 6 0 -1.352178 7.108868 3.451826 16 6 0 -1.469126 7.889812 5.802131 17 6 0 -2.181895 7.279906 8.045556 18 6 0 -0.861541 7.036550 7.767931 19 6 0 2.977804 4.698292 11.269389 20 6 0 0.125556 6.445501 8.681324 21 6 0 -0.111903 6.374174 10.061046 22 6 0 0.817379 5.800569 10.912228 23 6 0 2.015284 5.290116 10.393829 24 6 0 2.267866 5.364731 9.018328 25 6 0 1.329330 5.937654 8.175090 26 6 0 0.056485 9.651383 2.723854 27 6 0 1.173930 9.306746 1.963452 28 6 0 1.281482 9.742301 0.651786 29 6 0 0.308411 10.522351 0.047122 30 6 0 -0.810994 10.873870 0.793770 31 6 0 -0.916156 10.437337 2.103752 32 1 0 3.982966 11.823856 6.155273 33 1 0 0.886150 12.564619 3.479435 34 1 0 0.931536 8.013624 5.323169 35 1 0 -2.212461 8.963231 4.133948 36 1 0 -2.731946 7.071862 8.951965 37 1 0 -1.024025 6.787087 10.479757 38 1 0 0.627635 5.751993 11.979093 39 1 0 3.196209 4.971179 8.618310 40 1 0 1.519953 5.990364 7.109040 41 1 0 1.954612 8.701579 2.407153 42 1 0 0.428278 10.844590 -0.981050 43 1 0 -1.604694 11.481726 0.373488 44 1 0 -0.937380 11.088957 4.820662 45 1 0 -0.265813 10.108332 6.137467 46 1 0 -0.463412 6.500622 3.634177 47 1 0 -2.239521 6.496784 3.633182 48 1 0 -1.354690 7.415217 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898403 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430687 3.905889 5.599208 2.832126 0.000000 6 N 5.895801 5.203394 6.231914 3.088018 1.348193 7 N 7.617022 5.371831 5.632133 4.460017 2.190068 8 N 2.554162 5.259353 7.416518 2.774402 4.358380 9 N 9.345095 12.691300 13.177728 9.032529 10.149300 10 C 7.181370 5.875942 6.198250 4.045358 2.079053 11 C 6.595168 4.062780 5.212981 3.771580 1.346074 12 C 4.082157 3.014664 5.819408 2.420244 1.442685 13 C 4.030379 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435816 3.841293 15 C 3.714196 3.809619 5.599398 2.948156 5.045916 16 C 1.736538 4.218833 7.161216 2.936510 4.250641 17 C 1.714008 6.320671 9.527834 4.987852 5.903045 18 C 2.541483 6.340435 8.785207 4.086974 5.318441 19 C 8.186118 11.573871 12.274891 7.997621 9.148220 20 C 3.980877 7.626936 9.489132 4.766857 6.027176 21 C 4.697982 8.715919 10.844390 6.089919 7.023103 22 C 6.071661 9.943288 11.644663 6.977586 7.933006 23 C 6.761599 10.213895 11.231653 6.782809 7.978627 24 C 6.292322 9.306447 9.928596 5.624367 7.115338 25 C 4.977392 7.985389 8.986792 4.485533 6.090948 26 C 5.255759 2.374225 3.622611 2.353468 3.021828 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585749 4.077983 1.340607 4.027823 4.680055 29 C 7.827124 3.615584 2.348804 4.939848 5.159407 30 C 6.910546 2.342822 3.606040 4.791376 4.727199 31 C 5.590321 1.354131 4.064713 3.680789 3.696748 32 H 7.958648 6.951028 6.861237 4.774662 3.120917 33 H 6.794833 3.464474 4.972717 4.250351 2.136359 34 H 4.125038 4.779874 5.735082 0.975353 3.190019 35 H 2.837852 2.280415 6.220947 3.353738 4.118996 36 H 2.449670 7.229990 10.607334 6.051927 6.827096 37 H 4.422244 8.722966 11.369976 6.590876 7.274505 38 H 6.770292 10.805750 12.693015 7.999793 8.783484 39 H 7.118046 9.749391 9.771592 5.811523 7.442750 40 H 4.918927 7.365165 7.976906 3.632622 5.589691 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861002 4.504017 2.591438 5.983623 6.128565 43 H 7.348249 2.553650 4.506439 5.760762 5.460252 44 H 4.157624 2.309341 6.128251 3.357542 2.073989 45 H 3.482602 3.832951 6.766294 2.730796 2.038834 46 H 4.209664 4.649937 5.476895 2.607620 5.160694 47 H 3.466769 4.391341 6.574084 3.932589 5.952672 48 H 4.608271 3.474725 4.879407 3.345551 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407455 6.399602 0.000000 9 N 9.147776 11.213750 7.629164 0.000000 10 C 1.320563 1.357126 5.695744 9.899217 0.000000 11 C 2.202454 1.319406 5.645936 11.307597 2.083457 12 C 2.425764 3.598468 3.370368 10.045700 3.464658 13 C 3.299298 4.400737 2.971882 10.016484 4.284943 14 C 4.597965 5.887666 2.477622 10.048622 5.715032 15 C 5.727991 6.915274 3.170478 10.356408 6.766446 16 C 4.681943 6.409822 1.303353 8.889253 5.953006 17 C 5.983622 8.011749 2.305145 7.757166 7.300065 18 C 5.197024 7.331404 1.377311 6.860092 6.498357 19 C 8.210836 10.337961 6.484091 1.162016 9.048394 20 C 5.583641 7.822401 2.460840 5.391210 6.796484 21 C 6.493444 8.751356 3.730161 4.830019 7.663093 22 C 7.220335 9.469317 4.874547 3.508034 8.277814 23 C 7.151559 9.348818 5.086615 2.591456 8.110727 24 C 6.331535 8.480402 4.247783 3.510868 7.290627 25 C 5.495807 7.678265 2.867032 4.833140 6.592590 26 C 4.047796 4.375076 4.429344 11.356320 4.673519 27 C 4.426994 4.466425 5.190008 11.531329 4.796117 28 C 5.519059 5.054721 6.539373 12.847351 5.656071 29 C 6.211262 5.533486 7.210301 13.932695 6.339039 30 C 5.947881 5.455641 6.688420 13.798166 6.246263 31 C 4.934774 4.898439 5.362025 12.575456 5.464415 32 H 2.099310 2.149225 6.308747 9.585636 1.081598 33 H 3.231160 2.146963 6.147781 12.257585 3.143788 34 H 3.198252 4.959861 1.940037 8.170488 4.321218 35 H 5.080253 6.138089 3.321387 10.944605 6.141167 36 H 6.850758 8.902060 3.348495 7.711346 8.151816 37 H 6.858241 9.078426 4.070715 5.633920 8.056147 38 H 8.050599 10.283078 5.833967 3.487420 9.077145 39 H 6.597295 8.623225 4.888290 3.493156 7.431747 40 H 5.087837 7.157554 2.517926 5.648651 6.159775 41 H 4.208771 4.508560 4.934875 10.726433 4.582081 42 H 7.160699 6.261815 8.283992 14.935701 7.167747 43 H 6.743652 6.137928 7.447230 14.707749 7.019584 44 H 3.253562 3.964675 4.090118 10.980791 4.115315 45 H 2.502579 4.182253 2.757486 9.223705 3.735549 46 H 5.619886 6.927984 2.987940 9.629825 6.637203 47 H 6.623554 7.908474 3.466879 10.530166 7.726162 48 H 6.082407 6.931895 4.177893 11.320039 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965325 2.520032 1.502987 2.479412 17 C 7.200632 4.781521 4.814410 3.912116 4.671193 18 C 6.653074 4.379662 4.269475 3.668593 4.344505 19 C 10.345584 8.967806 8.932332 8.917768 9.256021 20 C 7.362030 5.360787 5.283601 4.931353 5.474615 21 C 8.355208 6.404920 6.529021 6.143689 6.764603 22 C 9.231552 7.485487 7.596218 7.341410 7.878847 23 C 9.227474 7.676947 7.631444 7.540366 7.927110 24 C 8.336154 6.830760 6.599268 6.595193 6.865325 25 C 7.360804 5.630817 5.342886 5.233302 5.556209 26 C 3.298545 2.513518 1.523521 2.534446 2.996441 27 C 3.697014 3.578311 2.531584 3.620625 3.664307 28 C 4.367184 4.718797 3.806458 4.768363 4.659544 29 C 4.692717 5.077796 4.349494 5.121802 5.099160 30 C 4.379333 4.391188 3.847979 4.419980 4.640407 31 C 3.689189 3.108520 2.562031 3.122545 3.617475 32 H 3.127792 4.450581 5.212157 6.616900 7.616003 33 H 1.081251 2.861440 3.567824 4.866345 5.897126 34 H 4.331512 2.644312 1.922164 2.491938 3.088019 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121476 5.739905 5.873736 4.948482 5.670685 37 H 8.602673 6.557139 6.819681 6.309592 7.042943 38 H 10.072283 8.348279 8.559042 8.273622 8.858615 39 H 8.581136 7.288073 6.941275 7.071717 7.207642 40 H 6.804898 5.139579 4.623187 4.606742 4.782825 41 H 3.967106 3.815766 2.721548 3.861045 3.816141 42 H 5.525349 6.125503 5.433292 6.173160 6.064324 43 H 5.038024 5.072266 4.697020 5.094321 5.353673 44 H 2.734471 1.091648 2.187360 2.820472 4.229288 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042059 4.213962 2.776883 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719912 3.027774 2.501814 3.716848 1.401822 22 C 5.975461 4.404758 3.772668 2.451532 2.423115 23 C 6.323229 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941109 3.761870 2.452637 2.423041 25 C 4.156105 3.761265 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125652 8.527966 7.909055 11.876574 8.756628 29 C 6.573433 8.982762 8.551637 12.922252 9.550057 30 C 5.866977 8.208797 7.960308 12.737007 9.094014 31 C 4.524783 6.846642 6.606910 11.493845 7.764302 32 H 6.732512 7.888356 6.999158 8.828261 7.084296 33 H 5.726785 7.628273 7.211461 11.266654 8.067327 34 H 2.451104 4.200379 3.185382 7.108880 3.792864 35 H 2.118397 4.258543 4.329309 9.800156 5.699466 36 H 3.490733 1.080471 2.213956 6.603449 2.937839 37 H 4.826417 2.740231 2.728119 4.582708 2.161615 38 H 6.864513 5.069584 4.647754 2.671565 3.407097 39 H 6.181799 5.880669 4.631872 2.674021 3.406832 40 H 3.774985 4.030342 2.683311 4.593831 2.150249 41 H 4.889461 7.136066 6.280206 9.778163 6.913796 42 H 7.638220 10.049855 9.628576 13.940958 10.620975 43 H 6.510790 8.766361 8.659657 13.628460 9.868003 44 H 3.388298 5.143698 5.011402 9.887130 6.131577 45 H 2.546025 3.913076 3.528335 8.131802 4.476685 46 H 2.764297 4.797993 4.187320 8.566611 5.081695 47 H 2.690423 4.481701 4.391620 9.421609 5.574941 48 H 3.434131 5.704594 5.400961 10.235585 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037589 9.080594 9.038034 7.930069 6.717730 27 C 8.707719 9.617743 9.376164 8.155210 7.068195 28 C 10.090588 11.001332 10.736285 9.493951 8.430761 29 C 10.847244 11.857690 11.719388 10.532001 9.387523 30 C 10.325618 11.435610 11.459812 10.366936 9.134063 31 C 8.970766 10.104158 10.188847 9.147715 7.883559 32 H 7.856338 8.302382 8.032863 7.270416 6.765266 33 H 9.090397 10.050050 10.099613 9.188409 8.134018 34 H 5.120941 6.012339 5.856928 4.738841 3.549837 35 H 6.800444 8.070157 8.399507 7.541863 6.166784 36 H 2.929412 4.249298 5.271602 5.283638 4.287648 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262529 9.057895 8.684974 7.412175 6.426459 42 H 11.924944 12.924535 12.757690 11.549914 10.427120 43 H 11.052795 12.215033 12.322643 11.275975 10.010506 44 H 7.097338 8.255507 8.567670 7.788502 6.551800 45 H 5.418680 6.521385 6.821674 6.100872 4.908253 46 H 6.437717 7.422973 7.300833 6.143225 4.914342 47 H 6.771944 7.925520 8.078724 7.113220 5.803297 48 H 7.827887 8.929390 8.929058 7.816111 6.534951 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649028 5.638962 6.474508 7.246087 7.254670 33 H 3.121888 3.604824 4.014644 4.035519 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295111 8.312033 9.598532 10.022269 9.203340 37 H 8.338209 9.149161 10.518444 11.160979 10.515014 38 H 10.059369 10.641793 12.027383 12.854188 12.386070 39 H 8.155170 8.195968 9.481313 10.612265 10.588809 40 H 5.897004 6.131492 7.471950 8.478056 8.316525 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320584 3.653291 4.737909 5.443985 5.226282 47 H 4.006247 4.726048 5.640883 5.962967 5.409420 48 H 2.663622 3.188243 3.928236 4.239077 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951918 4.910496 0.000000 35 H 2.824020 7.117038 4.795807 3.492952 0.000000 36 H 7.843567 8.688670 8.556260 5.241772 5.201964 37 H 9.137474 8.315057 9.275406 5.649691 6.813022 38 H 11.038935 9.057740 10.896003 7.036238 8.940049 39 H 9.446158 7.324256 9.455408 5.024259 8.080823 40 H 7.124824 6.403572 7.536350 2.762092 5.623168 41 H 3.368415 5.283109 4.149033 3.165931 4.518272 42 H 3.389596 8.032551 4.802507 6.928984 6.056089 43 H 2.135099 8.047859 4.126000 6.554353 4.566537 44 H 2.794040 5.150831 2.702171 3.633598 2.572182 45 H 4.099030 4.582081 3.798092 2.546473 3.019069 46 H 4.247929 7.379906 6.214283 2.662283 3.061599 47 H 4.429267 8.570763 6.827304 3.900316 2.516915 48 H 3.068387 7.874461 5.718101 3.756730 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309164 0.000000 38 H 4.710875 2.459148 0.000000 39 H 6.298192 4.957104 4.301407 0.000000 40 H 4.758640 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815016 10.103612 7.350914 5.444940 42 H 11.085363 12.244289 13.926220 11.589052 9.497622 43 H 9.711224 11.158561 13.134047 11.550454 9.235050 44 H 6.035328 7.109075 9.065075 8.302765 6.104983 45 H 4.819062 5.519152 7.341698 6.673119 4.592448 46 H 5.809599 6.874469 8.449169 6.369742 4.033457 47 H 5.372398 6.959691 8.856045 7.531676 5.145066 48 H 6.701140 8.108012 9.919668 8.081807 5.695765 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514082 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492369 6.400428 6.061849 4.762900 4.395575 47 H 4.894387 6.878350 5.989845 4.918713 4.817701 48 H 3.550525 5.137173 4.551639 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213083802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= 0.000013 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000018 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2459 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 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 -0.000000374 -0.000000937 -0.000000855 2 9 -0.000000033 -0.000000205 -0.000000149 3 9 0.000001011 0.000001350 0.000000517 4 8 0.000000204 0.000000328 0.000000245 5 7 -0.000000450 0.000000008 0.000000969 6 7 -0.000001037 0.000000609 0.000000203 7 7 -0.000000345 0.000001056 0.000001332 8 7 -0.000000249 -0.000000302 -0.000000176 9 7 -0.000000240 -0.000000106 0.000000084 10 6 -0.000000914 0.000000540 0.000001149 11 6 -0.000001172 0.000000068 0.000000870 12 6 -0.000000297 0.000000126 0.000000286 13 6 0.000000064 0.000000193 -0.000000062 14 6 0.000000204 -0.000000235 -0.000000387 15 6 0.000000841 -0.000000136 -0.000000588 16 6 0.000000576 -0.000000734 -0.000000272 17 6 -0.000000117 -0.000001167 -0.000000626 18 6 0.000000228 -0.000000603 -0.000000915 19 6 -0.000000218 -0.000000210 0.000000005 20 6 -0.000000110 -0.000000582 -0.000000401 21 6 -0.000000438 -0.000000732 -0.000000593 22 6 -0.000000475 -0.000000698 -0.000000240 23 6 -0.000000135 -0.000000344 -0.000000141 24 6 0.000000020 -0.000000002 -0.000000202 25 6 -0.000000076 -0.000000124 -0.000000191 26 6 0.000000243 0.000000360 0.000000104 27 6 0.000000447 0.000000773 0.000000389 28 6 0.000000662 0.000001002 0.000000414 29 6 0.000000607 0.000000833 0.000000282 30 6 0.000000350 0.000000409 0.000000169 31 6 0.000000363 0.000000092 0.000000038 32 1 -0.000001019 0.000000889 0.000001247 33 1 -0.000000696 0.000000549 0.000000604 34 1 0.000000190 0.000000179 -0.000000016 35 1 0.000000150 -0.000000499 -0.000000486 36 1 -0.000000423 -0.000001356 -0.000000833 37 1 -0.000000605 -0.000001121 -0.000000529 38 1 -0.000000662 -0.000000917 -0.000000317 39 1 0.000000268 0.000000254 0.000000078 40 1 0.000000306 0.000000044 -0.000000008 41 1 0.000000615 0.000000890 0.000000354 42 1 0.000000762 0.000001010 0.000000359 43 1 0.000000302 0.000000275 0.000000029 44 1 -0.000000522 -0.000000280 0.000000136 45 1 -0.000000558 -0.000000229 -0.000000010 46 1 0.000000891 0.000000071 -0.000000474 47 1 0.000000912 -0.000000402 -0.000000873 48 1 0.000000949 0.000000016 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001356 RMS 0.000000574 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 0.000000074 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -5.46D-12 DEPred=-3.23D-11 R= 1.69D-01 Trust test= 1.69D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.16368386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 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0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 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0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000018 0.000004 NO Predicted change in Energy=-8.799444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972963 6.685671 2 9 0 -2.018490 10.802727 2.800189 3 9 0 2.366576 9.395220 -0.054847 4 8 0 1.083377 8.432580 4.455565 5 7 0 1.115329 11.190448 5.099057 6 7 0 2.097013 10.918148 5.982103 7 7 0 2.730047 12.575647 4.579146 8 7 0 -0.484681 7.382118 6.489043 9 7 0 3.758511 4.215870 11.982162 10 6 0 3.039208 11.773536 5.629302 11 6 0 1.511145 12.175291 4.271211 12 6 0 -0.112708 10.433344 5.106644 13 6 0 -0.057032 9.194294 4.172750 14 6 0 -1.349037 8.335051 4.371635 15 6 0 -1.352170 7.108865 3.451821 16 6 0 -1.469123 7.889806 5.802126 17 6 0 -2.181892 7.279901 8.045552 18 6 0 -0.861538 7.036547 7.767927 19 6 0 2.977800 4.698292 11.269393 20 6 0 0.125558 6.445499 8.681322 21 6 0 -0.111889 6.374205 10.061047 22 6 0 0.817392 5.800600 10.912231 23 6 0 2.015282 5.290115 10.393831 24 6 0 2.267852 5.364698 9.018325 25 6 0 1.329317 5.937621 8.175086 26 6 0 0.056487 9.651385 2.723854 27 6 0 1.173931 9.306749 1.963451 28 6 0 1.281481 9.742305 0.651785 29 6 0 0.308409 10.522355 0.047122 30 6 0 -0.810995 10.873873 0.793772 31 6 0 -0.916156 10.437339 2.103754 32 1 0 3.982962 11.823858 6.155276 33 1 0 0.886137 12.564633 3.479452 34 1 0 0.931540 8.013623 5.323167 35 1 0 -2.212459 8.963225 4.133944 36 1 0 -2.731943 7.071857 8.951961 37 1 0 -1.023999 6.787144 10.479758 38 1 0 0.627658 5.752050 11.979099 39 1 0 3.196183 4.971121 8.618306 40 1 0 1.519930 5.990307 7.109033 41 1 0 1.954614 8.701582 2.407150 42 1 0 0.428275 10.844595 -0.981050 43 1 0 -1.604696 11.481728 0.373491 44 1 0 -0.937383 11.088953 4.820665 45 1 0 -0.265815 10.108326 6.137468 46 1 0 -0.463404 6.500619 3.634175 47 1 0 -2.239514 6.496781 3.633172 48 1 0 -1.354676 7.415214 2.402873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709115 5.418589 0.000000 4 O 4.641967 4.240218 4.787179 0.000000 5 N 5.430682 3.905886 5.599213 2.832127 0.000000 6 N 5.895798 5.203390 6.231913 3.088013 1.348192 7 N 7.617018 5.371829 5.632150 4.460023 2.190068 8 N 2.554162 5.259352 7.416518 2.774403 4.358380 9 N 9.345094 12.691299 13.177736 9.032533 10.149300 10 C 7.181367 5.875939 6.198255 4.045357 2.079053 11 C 6.595162 4.062778 5.212997 3.771586 1.346074 12 C 4.082153 3.014662 5.819410 2.420244 1.442685 13 C 4.030377 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001172 5.875668 2.435815 3.841293 15 C 3.714199 3.809623 5.599393 2.948154 5.045915 16 C 1.736539 4.218832 7.161215 2.936510 4.250640 17 C 1.714008 6.320667 9.527832 4.987851 5.903040 18 C 2.541483 6.340431 8.785206 4.086973 5.318437 19 C 8.186116 11.573870 12.274898 7.997624 9.148220 20 C 3.980876 7.626933 9.489134 4.766857 6.027173 21 C 4.697981 8.715905 10.844382 6.089909 7.023077 22 C 6.071660 9.943276 11.644658 6.977579 7.932983 23 C 6.761597 10.213893 11.231659 6.782812 7.978626 24 C 6.292320 9.306455 9.928610 5.624381 7.115359 25 C 4.977391 7.985398 8.986806 4.485548 6.090972 26 C 5.255757 2.374225 3.622611 2.353468 3.021829 27 C 6.417351 3.623484 2.346008 2.642537 3.658385 28 C 7.585746 4.077983 1.340607 4.027824 4.680059 29 C 7.827120 3.615584 2.348804 4.939848 5.159410 30 C 6.910542 2.342822 3.606040 4.791376 4.727200 31 C 5.590318 1.354131 4.064713 3.680789 3.696748 32 H 7.958646 6.951025 6.861240 4.774660 3.120917 33 H 6.794827 3.464473 4.972741 4.250361 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190019 35 H 2.837851 2.280415 6.220944 3.353738 4.118997 36 H 2.449671 7.229987 10.607332 6.051927 6.827091 37 H 4.422243 8.722942 11.369959 6.590857 7.274460 38 H 6.770292 10.805732 12.693005 7.999781 8.783450 39 H 7.118044 9.749407 9.771616 5.811546 7.442789 40 H 4.918924 7.365184 7.976930 3.632653 5.589738 41 H 6.558009 4.511634 2.590806 2.242191 3.761012 42 H 8.860998 4.504017 2.591438 5.983624 6.128568 43 H 7.348245 2.553650 4.506439 5.760762 5.460252 44 H 4.157619 2.309338 6.128253 3.357542 2.073989 45 H 3.482598 3.832948 6.766296 2.730796 2.038834 46 H 4.209663 4.649942 5.476896 2.607621 5.160695 47 H 3.466774 4.391342 6.574077 3.932589 5.952672 48 H 4.608275 3.474730 4.879398 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407453 6.399604 0.000000 9 N 9.147777 11.213753 7.629165 0.000000 10 C 1.320563 1.357126 5.695743 9.899219 0.000000 11 C 2.202454 1.319406 5.645937 11.307600 2.083457 12 C 2.425764 3.598468 3.370367 10.045699 3.464658 13 C 3.299294 4.400741 2.971882 10.016486 4.284942 14 C 4.597962 5.887669 2.477622 10.048623 5.715032 15 C 5.727987 6.915278 3.170477 10.356409 6.766445 16 C 4.681941 6.409822 1.303353 8.889252 5.953005 17 C 5.983619 8.011744 2.305145 7.757163 7.300061 18 C 5.197021 7.331401 1.377311 6.860091 6.498353 19 C 8.210836 10.337964 6.484091 1.162016 9.048396 20 C 5.583638 7.822399 2.460840 5.391210 6.796481 21 C 6.493416 8.751327 3.730157 4.830020 7.663064 22 C 7.220311 9.469292 4.874545 3.508034 8.277788 23 C 7.151558 9.348820 5.086615 2.591456 8.110728 24 C 6.331559 8.480432 4.247786 3.510868 7.290656 25 C 5.495833 7.678295 2.867036 4.833140 6.592620 26 C 4.047792 4.375082 4.429343 11.356323 4.673518 27 C 4.426991 4.466437 5.190008 11.531334 4.796119 28 C 5.519057 5.054734 6.539372 12.847357 5.656074 29 C 6.211260 5.533496 7.210300 13.932700 6.339041 30 C 5.947878 5.455646 6.688419 13.798169 6.246263 31 C 4.934770 4.898441 5.362025 12.575458 5.464413 32 H 2.099310 2.149225 6.308747 9.585638 1.081598 33 H 3.231160 2.146964 6.147783 12.257588 3.143788 34 H 3.198248 4.959865 1.940038 8.170490 4.321218 35 H 5.080253 6.138092 3.321387 10.944605 6.141168 36 H 6.850755 8.902054 3.348495 7.711341 8.151812 37 H 6.858193 9.078373 4.070708 5.633921 8.056096 38 H 8.050562 10.283036 5.833964 3.487421 9.077103 39 H 6.597338 8.623278 4.888295 3.493156 7.431799 40 H 5.087889 7.157612 2.517933 5.648651 6.159833 41 H 4.208768 4.508574 4.934876 10.726440 4.582085 42 H 7.160698 6.261827 8.283992 14.935706 7.167750 43 H 6.743649 6.137931 7.447229 14.707751 7.019583 44 H 3.253563 3.964673 4.090116 10.980789 4.115315 45 H 2.502580 4.182252 2.757484 9.223703 3.735550 46 H 5.619881 6.927992 2.987936 9.629825 6.637204 47 H 6.623551 7.908478 3.466881 10.530171 7.726162 48 H 6.082400 6.931897 4.177891 11.320038 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523732 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965324 2.520031 1.502987 2.479412 17 C 7.200626 4.781517 4.814408 3.912116 4.671194 18 C 6.653070 4.379658 4.269473 3.668592 4.344505 19 C 10.345586 8.967806 8.932334 8.917769 9.256022 20 C 7.362027 5.360784 5.283601 4.931353 5.474616 21 C 8.355180 6.404898 6.529009 6.143685 6.764606 22 C 9.231529 7.485469 7.596209 7.341407 7.878850 23 C 9.227474 7.676945 7.631445 7.540366 7.927111 24 C 8.336179 6.830775 6.599280 6.595197 6.865323 25 C 7.360830 5.630834 5.342899 5.233306 5.556205 26 C 3.298552 2.513518 1.523521 2.534445 2.996441 27 C 3.697026 3.578313 2.531584 3.620624 3.664304 28 C 4.367197 4.718799 3.806458 4.768361 4.659541 29 C 4.692728 5.077797 4.349494 5.121800 5.099158 30 C 4.379338 4.391189 3.847978 4.419978 4.640407 31 C 3.689192 3.108520 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212156 6.616900 7.616001 33 H 1.081251 2.861440 3.567831 4.866349 5.897134 34 H 4.331517 2.644312 1.922165 2.491939 3.088018 35 H 4.919496 2.741596 2.168124 1.093890 2.155003 36 H 8.121469 5.739900 5.873734 4.948482 5.670687 37 H 8.602624 6.557102 6.819659 6.309583 7.042948 38 H 10.072245 8.348251 8.559027 8.273617 8.858620 39 H 8.581180 7.288101 6.941295 7.071724 7.207638 40 H 6.804949 5.139615 4.623213 4.606750 4.782816 41 H 3.967120 3.815768 2.721549 3.861043 3.816138 42 H 5.525360 6.125504 5.433292 6.173158 6.064322 43 H 5.038027 5.072266 4.697019 5.094320 5.353673 44 H 2.734468 1.091648 2.187360 2.820472 4.229289 45 H 3.303459 1.091639 2.176962 2.726910 4.170088 46 H 6.042066 4.213963 2.776884 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861906 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609106 5.698089 0.000000 20 C 3.594273 2.534710 1.469009 4.229200 0.000000 21 C 4.719908 3.027775 2.501813 3.716849 1.401822 22 C 5.975459 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204799 4.268664 1.429442 2.799760 24 C 5.539413 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761261 2.484605 3.718625 1.401161 26 C 3.860882 6.241373 5.755243 10.300167 6.765641 27 C 4.871231 7.236132 6.556592 10.540036 7.376695 28 C 6.125650 8.527964 7.909054 11.876580 8.756629 29 C 6.573432 8.982760 8.551635 12.922256 9.550057 30 C 5.866976 8.208794 7.960306 12.737009 9.094013 31 C 4.524782 6.846639 6.606907 11.493846 7.764300 32 H 6.732511 7.888353 6.999155 8.828263 7.084294 33 H 5.726786 7.628267 7.211458 11.266657 8.067325 34 H 2.451105 4.200379 3.185382 7.108882 3.792865 35 H 2.118398 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213956 6.603444 2.937836 37 H 4.826411 2.740235 2.728118 4.582709 2.161614 38 H 6.864509 5.069586 4.647753 2.671565 3.407097 39 H 6.181802 5.880664 4.631872 2.674021 3.406832 40 H 3.774989 4.030336 2.683310 4.593831 2.150248 41 H 4.889460 7.136066 6.280206 9.778169 6.913797 42 H 7.638218 10.049853 9.628574 13.940963 10.620975 43 H 6.510788 8.766357 8.659654 13.628461 9.868001 44 H 3.388297 5.143693 5.011397 9.887128 6.131573 45 H 2.546023 3.913071 3.528330 8.131800 4.476681 46 H 2.764295 4.797992 4.187318 8.566610 5.081693 47 H 2.690425 4.481707 4.391624 9.421613 5.574945 48 H 3.434131 5.704596 5.400960 10.235584 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037578 9.080586 9.038036 7.930081 6.717742 27 C 8.707709 9.617737 9.376168 8.155224 7.068208 28 C 10.090579 11.001326 10.736289 9.493964 8.430774 29 C 10.847234 11.857682 11.719391 10.532014 9.387535 30 C 10.325606 11.435601 11.459813 10.366947 9.134074 31 C 8.970753 10.104148 10.188848 9.147726 7.883570 32 H 7.856307 8.302355 8.032864 7.270447 6.765297 33 H 9.090371 10.050028 10.099614 9.188434 8.134044 34 H 5.120932 6.012332 5.856930 4.738853 3.549852 35 H 6.800439 8.070153 8.399507 7.541867 6.166788 36 H 2.929415 4.249298 5.271598 5.283630 4.287640 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262521 9.057891 8.684979 7.412190 6.426473 42 H 11.924934 12.924528 12.757693 11.549927 10.427132 43 H 11.052783 12.215022 12.322643 11.275986 10.010516 44 H 7.097316 8.255489 8.567668 7.788516 6.551816 45 H 5.418656 6.521366 6.821671 6.100887 4.908270 46 H 6.437719 7.422975 7.300832 6.143220 4.914334 47 H 6.771956 7.925531 8.078728 7.113216 5.803292 48 H 7.827889 8.929391 8.929057 7.816107 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395808 2.380416 2.724131 2.395103 1.384801 32 H 5.649026 5.638962 6.474509 7.246088 7.254669 33 H 3.121901 3.604844 4.014665 4.035537 3.598862 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993997 5.048542 4.095293 36 H 7.295110 8.312032 9.598530 10.022267 9.203338 37 H 8.338188 9.149142 10.518425 11.160959 10.514992 38 H 10.059355 10.641781 12.027371 12.854175 12.386054 39 H 8.155190 8.195991 9.481336 10.612287 10.588829 40 H 5.897029 6.131518 7.471974 8.478079 8.316547 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910842 4.965857 4.034613 45 H 3.459108 4.487517 5.711463 6.131351 5.425714 46 H 3.320587 3.653293 4.737911 5.443988 5.226286 47 H 4.006246 4.726044 5.640877 5.962962 5.409417 48 H 2.663620 3.188236 3.928229 4.239073 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506813 0.000000 33 H 3.109049 4.159219 0.000000 34 H 4.433170 4.951916 4.910503 0.000000 35 H 2.824019 7.117039 4.795810 3.492953 0.000000 36 H 7.843564 8.688666 8.556252 5.241773 5.201964 37 H 9.137451 8.315004 9.275359 5.649674 6.813012 38 H 11.038919 9.057695 10.895967 7.036227 8.940043 39 H 9.446177 7.324312 9.455451 5.024278 8.080830 40 H 7.124845 6.403631 7.536399 2.762124 5.623177 41 H 3.368415 5.283110 4.149053 3.165932 4.518270 42 H 3.389596 8.032552 4.802525 6.928984 6.056086 43 H 2.135099 8.047858 4.126007 6.554353 4.566535 44 H 2.794039 5.150831 2.702167 3.633598 2.572183 45 H 4.099029 4.582082 3.798089 2.546474 3.019071 46 H 4.247933 7.379905 6.214296 2.662281 3.061599 47 H 4.429265 8.570762 6.827310 3.900317 2.516913 48 H 3.068389 7.874455 5.718110 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309178 0.000000 38 H 4.710878 2.459149 0.000000 39 H 6.298183 4.957104 4.301407 0.000000 40 H 4.758630 4.297478 4.956860 2.475171 0.000000 41 H 8.213061 8.815000 10.103602 7.350939 5.444967 42 H 11.085361 12.244269 13.926206 11.589074 9.497645 43 H 9.711220 11.158538 13.134031 11.550473 9.235070 44 H 6.035323 7.109037 9.065047 8.302790 6.105015 45 H 4.819057 5.519111 7.341669 6.673146 4.592484 46 H 5.809598 6.874473 8.449173 6.369734 4.033444 47 H 5.372403 6.959708 8.856060 7.531667 5.145051 48 H 6.701142 8.108014 9.919671 8.081802 5.695758 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965284 4.514082 0.000000 45 H 4.563387 7.190072 6.074723 1.773866 0.000000 46 H 3.492369 6.400431 6.061853 4.762901 4.395574 47 H 4.894383 6.878344 5.989842 4.918712 4.817701 48 H 3.550516 5.137168 4.551641 4.417715 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212279779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000019 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 0.000000063 -0.000001144 -0.000000733 2 9 -0.000000045 -0.000000199 -0.000000183 3 9 0.000000862 0.000001419 0.000000626 4 8 0.000000256 0.000000437 0.000000003 5 7 -0.000000536 0.000000516 0.000000265 6 7 -0.000000560 0.000000090 0.000001119 7 7 -0.000001344 0.000000465 0.000000729 8 7 0.000000239 -0.000000433 -0.000000417 9 7 -0.000000273 -0.000000115 0.000000060 10 6 -0.000000975 0.000000822 0.000001221 11 6 -0.000000493 0.000000923 0.000000743 12 6 -0.000000498 -0.000000159 0.000000170 13 6 0.000000193 -0.000000020 0.000000095 14 6 0.000000292 -0.000000357 -0.000000424 15 6 0.000000767 -0.000000144 -0.000000562 16 6 -0.000000211 -0.000000305 -0.000000696 17 6 -0.000000265 -0.000001011 -0.000000746 18 6 -0.000000290 -0.000000708 -0.000000159 19 6 -0.000000228 -0.000000140 -0.000000040 20 6 -0.000000214 -0.000000528 -0.000000362 21 6 -0.000000350 -0.000000881 -0.000000268 22 6 -0.000000497 -0.000000700 -0.000000384 23 6 -0.000000219 -0.000000320 -0.000000151 24 6 0.000000125 -0.000000052 0.000000030 25 6 0.000000199 -0.000000188 -0.000000149 26 6 0.000000404 0.000000304 0.000000107 27 6 0.000000593 0.000000744 0.000000256 28 6 0.000000801 0.000000930 0.000000354 29 6 0.000000649 0.000000809 0.000000310 30 6 0.000000333 0.000000435 0.000000103 31 6 0.000000070 0.000000280 0.000000003 32 1 -0.000000972 0.000000831 0.000001321 33 1 -0.000000532 0.000000344 0.000000900 34 1 0.000000108 0.000000179 0.000000122 35 1 0.000000177 -0.000000452 -0.000000451 36 1 -0.000000340 -0.000001332 -0.000000929 37 1 -0.000000610 -0.000001152 -0.000000565 38 1 -0.000000661 -0.000000941 -0.000000410 39 1 0.000000267 0.000000296 0.000000061 40 1 0.000000358 0.000000079 -0.000000249 41 1 0.000000580 0.000000911 0.000000389 42 1 0.000000768 0.000001017 0.000000373 43 1 0.000000310 0.000000269 0.000000040 44 1 -0.000000541 -0.000000228 0.000000120 45 1 -0.000000576 -0.000000292 0.000000227 46 1 0.000000945 0.000000072 -0.000000479 47 1 0.000000931 -0.000000392 -0.000000856 48 1 0.000000941 0.000000022 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001419 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000074 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= 1.27D-11 DEPred=-8.80D-12 R=-1.45D+00 Trust test=-1.45D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.82765943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 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2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00001 -0.00001 3.11787 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D11 -3.13879 -0.00000 0.00000 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D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.542112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972968 6.685677 2 9 0 -2.018490 10.802730 2.800186 3 9 0 2.366575 9.395210 -0.054845 4 8 0 1.083374 8.432580 4.455567 5 7 0 1.115336 11.190450 5.099049 6 7 0 2.097018 10.918155 5.982099 7 7 0 2.730061 12.575633 4.579121 8 7 0 -0.484683 7.382126 6.489050 9 7 0 3.758514 4.215866 11.982157 10 6 0 3.039216 11.773535 5.629289 11 6 0 1.511156 12.175281 4.271192 12 6 0 -0.112703 10.433349 5.106643 13 6 0 -0.057033 9.194296 4.172752 14 6 0 -1.349041 8.335058 4.371641 15 6 0 -1.352180 7.108870 3.451829 16 6 0 -1.469126 7.889815 5.802134 17 6 0 -2.181896 7.279904 8.045557 18 6 0 -0.861542 7.036550 7.767933 19 6 0 2.977803 4.698290 11.269390 20 6 0 0.125555 6.445500 8.681326 21 6 0 -0.111910 6.374160 10.061045 22 6 0 0.817372 5.800554 10.912227 23 6 0 2.015283 5.290114 10.393830 24 6 0 2.267872 5.364743 9.018331 25 6 0 1.329335 5.937666 8.175094 26 6 0 0.056485 9.651384 2.723855 27 6 0 1.173929 9.306744 1.963452 28 6 0 1.281480 9.742298 0.651786 29 6 0 0.308410 10.522349 0.047122 30 6 0 -0.810994 10.873870 0.793770 31 6 0 -0.916156 10.437338 2.103752 32 1 0 3.982971 11.823859 6.155263 33 1 0 0.886151 12.564616 3.479428 34 1 0 0.931535 8.013625 5.323170 35 1 0 -2.212461 8.963234 4.133951 36 1 0 -2.731949 7.071858 8.951965 37 1 0 -1.024037 6.787061 10.479756 38 1 0 0.627622 5.751967 11.979091 39 1 0 3.196219 4.971202 8.618315 40 1 0 1.519964 5.990387 7.109045 41 1 0 1.954611 8.701578 2.407153 42 1 0 0.428277 10.844587 -0.981051 43 1 0 -1.604694 11.481726 0.373487 44 1 0 -0.937378 11.088959 4.820665 45 1 0 -0.265807 10.108334 6.137468 46 1 0 -0.463414 6.500623 3.634180 47 1 0 -2.239524 6.496787 3.633186 48 1 0 -1.354691 7.415218 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898406 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641968 4.240219 4.787178 0.000000 5 N 5.430692 3.905888 5.599206 2.832126 0.000000 6 N 5.895807 5.203393 6.231911 3.088019 1.348192 7 N 7.617028 5.371828 5.632127 4.460015 2.190068 8 N 2.554161 5.259354 7.416518 2.774403 4.358382 9 N 9.345095 12.691302 13.177728 9.032531 10.149305 10 C 7.181377 5.875940 6.198245 4.045358 2.079052 11 C 6.595172 4.062777 5.212976 3.771579 1.346074 12 C 4.082161 3.014666 5.819408 2.420244 1.442685 13 C 4.030380 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714194 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218834 7.161216 2.936510 4.250642 17 C 1.714008 6.320674 9.527834 4.987853 5.903051 18 C 2.541483 6.340437 8.785207 4.086975 5.318446 19 C 8.186118 11.573873 12.274891 7.997622 9.148225 20 C 3.980877 7.626938 9.489133 4.766858 6.027182 21 C 4.697982 8.715925 10.844393 6.089925 7.023118 22 C 6.071661 9.943294 11.644666 6.977591 7.933020 23 C 6.761599 10.213897 11.231653 6.782810 7.978632 24 C 6.292323 9.306445 9.928592 5.624364 7.115333 25 C 4.977393 7.985387 8.986788 4.485529 6.090942 26 C 5.255760 2.374225 3.622611 2.353468 3.021827 27 C 6.417353 3.623484 2.346008 2.642536 3.658380 28 C 7.585749 4.077983 1.340607 4.027823 4.680053 29 C 7.827125 3.615584 2.348804 4.939848 5.159405 30 C 6.910548 2.342822 3.606040 4.791376 4.727198 31 C 5.590323 1.354131 4.064713 3.680789 3.696747 32 H 7.958656 6.951027 6.861232 4.774662 3.120917 33 H 6.794837 3.464470 4.972713 4.250349 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190020 35 H 2.837852 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229994 10.607334 6.051929 6.827104 37 H 4.422244 8.722977 11.369983 6.590885 7.274528 38 H 6.770292 10.805758 12.693021 7.999800 8.783504 39 H 7.118047 9.749386 9.771584 5.811516 7.442738 40 H 4.918928 7.365159 7.976898 3.632611 5.589675 41 H 6.558010 4.511634 2.590806 2.242189 3.761006 42 H 8.861003 4.504017 2.591438 5.983623 6.128563 43 H 7.348251 2.553650 4.506439 5.760762 5.460251 44 H 4.157626 2.309343 6.128253 3.357542 2.073989 45 H 3.482609 3.832954 6.766293 2.730794 2.038834 46 H 4.209660 4.649938 5.476895 2.607621 5.160694 47 H 3.466765 4.391342 6.574083 3.932589 5.952672 48 H 4.608269 3.474726 4.879407 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407458 6.399604 0.000000 9 N 9.147783 11.213758 7.629165 0.000000 10 C 1.320563 1.357126 5.695746 9.899227 0.000000 11 C 2.202454 1.319406 5.645937 11.307603 2.083457 12 C 2.425764 3.598468 3.370368 10.045701 3.464658 13 C 3.299298 4.400735 2.971882 10.016486 4.284943 14 C 4.597966 5.887665 2.477623 10.048623 5.715032 15 C 5.727992 6.915272 3.170478 10.356407 6.766446 16 C 4.681946 6.409822 1.303353 8.889253 5.953008 17 C 5.983631 8.011757 2.305145 7.757166 7.300074 18 C 5.197031 7.331410 1.377311 6.860092 6.498364 19 C 8.210843 10.337969 6.484091 1.162016 9.048403 20 C 5.583649 7.822408 2.460840 5.391210 6.796492 21 C 6.493463 8.751375 3.730162 4.830019 7.663114 22 C 7.220353 9.469336 4.874548 3.508034 8.277834 23 C 7.151566 9.348826 5.086616 2.591456 8.110736 24 C 6.331530 8.480397 4.247783 3.510868 7.290623 25 C 5.495801 7.678259 2.867032 4.833140 6.592585 26 C 4.047795 4.375072 4.429344 11.356322 4.673516 27 C 4.426992 4.466420 5.190008 11.531330 4.796114 28 C 5.519056 5.054714 6.539373 12.847352 5.656067 29 C 6.211259 5.533479 7.210301 13.932696 6.339034 30 C 5.947879 5.455635 6.688421 13.798168 6.246259 31 C 4.934773 4.898434 5.362026 12.575458 5.464412 32 H 2.099310 2.149225 6.308751 9.585647 1.081598 33 H 3.231160 2.146963 6.147781 12.257590 3.143788 34 H 3.198255 4.959861 1.940037 8.170489 4.321221 35 H 5.080254 6.138088 3.321386 10.944605 6.141167 36 H 6.850768 8.902070 3.348495 7.711347 8.151827 37 H 6.858268 9.078454 4.070717 5.633920 8.056177 38 H 8.050623 10.283104 5.833969 3.487420 9.077172 39 H 6.597282 8.623211 4.888289 3.493157 7.431733 40 H 5.087819 7.157536 2.517924 5.648651 6.159757 41 H 4.208769 4.508556 4.934875 10.726434 4.582079 42 H 7.160696 6.261808 8.283993 14.935702 7.167742 43 H 6.743650 6.137922 7.447231 14.707751 7.019580 44 H 3.253562 3.964676 4.090116 10.980791 4.115315 45 H 2.502578 4.182253 2.757485 9.223705 3.735548 46 H 5.619886 6.927982 2.987939 9.629824 6.637203 47 H 6.623555 7.908472 3.466879 10.530166 7.726162 48 H 6.082407 6.931891 4.177893 11.320038 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789377 2.543931 1.564331 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200638 4.781526 4.814412 3.912116 4.671190 18 C 6.653078 4.379665 4.269476 3.668593 4.344503 19 C 10.345589 8.967808 8.932333 8.917769 9.256020 20 C 7.362035 5.360789 5.283603 4.931353 5.474614 21 C 8.355223 6.404929 6.529026 6.143691 6.764600 22 C 9.231567 7.485495 7.596223 7.341411 7.878845 23 C 9.227479 7.676949 7.631445 7.540366 7.927110 24 C 8.336149 6.830755 6.599265 6.595192 6.865326 25 C 7.360798 5.630810 5.342883 5.233301 5.556210 26 C 3.298542 2.513519 1.523521 2.534446 2.996441 27 C 3.697010 3.578311 2.531584 3.620625 3.664307 28 C 4.367179 4.718798 3.806458 4.768363 4.659544 29 C 4.692712 5.077796 4.349494 5.121802 5.099160 30 C 4.379328 4.391189 3.847979 4.419980 4.640408 31 C 3.689185 3.108521 2.562031 3.122545 3.617475 32 H 3.127793 4.450580 5.212157 6.616901 7.616003 33 H 1.081251 2.861440 3.567821 4.866342 5.897122 34 H 4.331512 2.644311 1.922164 2.491938 3.088018 35 H 4.919492 2.741596 2.168124 1.093890 2.155003 36 H 8.121484 5.739910 5.873738 4.948482 5.670681 37 H 8.602697 6.557156 6.819691 6.309595 7.042940 38 H 10.072304 8.348291 8.559049 8.273624 8.858612 39 H 8.581123 7.288063 6.941269 7.071715 7.207645 40 H 6.804881 5.139565 4.623178 4.606740 4.782828 41 H 3.967103 3.815765 2.721548 3.861044 3.816141 42 H 5.525344 6.125503 5.433292 6.173160 6.064324 43 H 5.038019 5.072267 4.697020 5.094321 5.353673 44 H 2.734472 1.091648 2.187360 2.820471 4.229288 45 H 3.303462 1.091639 2.176962 2.726912 4.170090 46 H 6.042057 4.213962 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238158 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229200 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755246 10.300165 6.765643 27 C 4.871232 7.236134 6.556593 10.540032 7.376695 28 C 6.125652 8.527966 7.909055 11.876575 8.756629 29 C 6.573434 8.982764 8.551638 12.922253 9.550058 30 C 5.866978 8.208799 7.960309 12.737008 9.094016 31 C 4.524784 6.846644 6.606912 11.493846 7.764303 32 H 6.732515 7.888366 6.999166 8.828272 7.084306 33 H 5.726784 7.628278 7.211464 11.266659 8.067331 34 H 2.451104 4.200380 3.185383 7.108881 3.792866 35 H 2.118397 4.258544 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280206 9.778163 6.913796 42 H 7.638220 10.049856 9.628577 13.940959 10.620976 43 H 6.510791 8.766363 8.659659 13.628462 9.868004 44 H 3.388297 5.143701 5.011402 9.887130 6.131577 45 H 2.546027 3.913083 3.528338 8.131802 4.476687 46 H 2.764296 4.797989 4.187318 8.566610 5.081693 47 H 2.690423 4.481697 4.391619 9.421609 5.574939 48 H 3.434131 5.704592 5.400960 10.235584 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080599 9.038036 7.930066 6.717727 27 C 8.707723 9.617748 9.376165 8.155207 7.068191 28 C 10.090592 11.001336 10.736286 9.493947 8.430757 29 C 10.847249 11.857694 11.719389 10.531998 9.387520 30 C 10.325624 11.435615 11.459814 10.366933 9.134060 31 C 8.970772 10.104163 10.188849 9.147713 7.883556 32 H 7.856361 8.302405 8.032874 7.270413 6.765261 33 H 9.090410 10.050063 10.099618 9.188404 8.134012 34 H 5.120946 6.012344 5.856929 4.738838 3.549834 35 H 6.800446 8.070159 8.399507 7.541862 6.166783 36 H 2.929410 4.249297 5.271603 5.283640 4.287650 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057899 8.684974 7.412171 6.426454 42 H 11.924949 12.924540 12.757691 11.549911 10.427116 43 H 11.052801 12.215038 12.322644 11.275973 10.010504 44 H 7.097346 8.255514 8.567671 7.788496 6.551793 45 H 5.418690 6.521393 6.821674 6.100865 4.908245 46 H 6.437713 7.422970 7.300832 6.143226 4.914343 47 H 6.771939 7.925516 8.078723 7.113223 5.803301 48 H 7.827885 8.929388 8.929057 7.816111 6.534952 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638958 6.474504 7.246082 7.254666 33 H 3.121884 3.604820 4.014639 4.035513 3.598845 34 H 3.194434 3.608132 4.993255 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048545 4.095296 36 H 7.295113 8.312034 9.598533 10.022270 9.203342 37 H 8.338218 9.149169 10.518452 11.160988 10.515024 38 H 10.059376 10.641800 12.027390 12.854195 12.386077 39 H 8.155164 8.195961 9.481306 10.612258 10.588803 40 H 5.896996 6.131484 7.471941 8.478049 8.316518 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910843 4.965859 4.034616 45 H 3.459109 4.487516 5.711461 6.131350 5.425715 46 H 3.320584 3.653291 4.737909 5.443985 5.226282 47 H 4.006247 4.726048 5.640882 5.962966 5.409421 48 H 2.663622 3.188243 3.928236 4.239077 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506813 0.000000 33 H 3.109036 4.159219 0.000000 34 H 4.433170 4.951920 4.910495 0.000000 35 H 2.824021 7.117039 4.795805 3.492951 0.000000 36 H 7.843569 8.688682 8.556266 5.241774 5.201964 37 H 9.137483 8.315089 9.275427 5.649699 6.813026 38 H 11.038943 9.057771 10.896022 7.036245 8.940052 39 H 9.446153 7.324241 9.455396 5.024253 8.080821 40 H 7.124817 6.403554 7.536334 2.762081 5.623166 41 H 3.368415 5.283106 4.149030 3.165931 4.518272 42 H 3.389596 8.032545 4.802501 6.928983 6.056090 43 H 2.135099 8.047855 4.125994 6.554353 4.566538 44 H 2.794043 5.150831 2.702173 3.633597 2.572181 45 H 4.099032 4.582080 3.798092 2.546471 3.019072 46 H 4.247930 7.379907 6.214280 2.662282 3.061599 47 H 4.429267 8.570764 6.827300 3.900315 2.516915 48 H 3.068388 7.874460 5.718097 3.756729 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309159 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815023 10.103618 7.350906 5.444930 42 H 11.085365 12.244298 13.926227 11.589045 9.497615 43 H 9.711226 11.158571 13.134055 11.550449 9.235044 44 H 6.035331 7.109089 9.065085 8.302754 6.104969 45 H 4.819070 5.519169 7.341710 6.673107 4.592432 46 H 5.809595 6.874464 8.449164 6.369744 4.033462 47 H 5.372393 6.959684 8.856038 7.531682 5.145074 48 H 6.701137 8.108010 9.919665 8.081808 5.695767 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965286 4.514085 0.000000 45 H 4.563384 7.190072 6.074726 1.773866 0.000000 46 H 3.492368 6.400429 6.061849 4.762899 4.395575 47 H 4.894386 6.878350 5.989846 4.918712 4.817703 48 H 3.550524 5.137173 4.551640 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211966833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000028 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2449 1406. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000089 -0.000001027 -0.000000769 2 9 0.000000014 -0.000000249 -0.000000106 3 9 0.000000992 0.000001356 0.000000538 4 8 0.000000268 0.000000239 0.000000226 5 7 -0.000000972 0.000000213 0.000000547 6 7 -0.000000649 0.000000526 0.000000804 7 7 -0.000000948 0.000000930 0.000001519 8 7 0.000000218 -0.000000371 -0.000000348 9 7 -0.000000268 -0.000000048 0.000000046 10 6 -0.000000651 0.000000625 0.000000770 11 6 -0.000000430 0.000000338 0.000000771 12 6 -0.000000523 -0.000000166 0.000000134 13 6 0.000000012 0.000000189 0.000000010 14 6 0.000000340 -0.000000185 -0.000000362 15 6 0.000000827 -0.000000124 -0.000000567 16 6 -0.000000021 -0.000000617 -0.000000510 17 6 -0.000000242 -0.000001076 -0.000000806 18 6 -0.000000186 -0.000000679 -0.000000416 19 6 0.000000068 -0.000000454 0.000000274 20 6 -0.000000101 -0.000000532 -0.000000347 21 6 -0.000000487 -0.000000778 -0.000000538 22 6 -0.000000577 -0.000000622 -0.000000225 23 6 -0.000000322 -0.000000211 -0.000000231 24 6 0.000000077 -0.000000029 -0.000000327 25 6 0.000000057 -0.000000144 -0.000000203 26 6 0.000000156 0.000000381 0.000000147 27 6 0.000000581 0.000000746 0.000000251 28 6 0.000000621 0.000001043 0.000000409 29 6 0.000000620 0.000000831 0.000000299 30 6 0.000000454 0.000000384 0.000000081 31 6 0.000000181 0.000000179 0.000000061 32 1 -0.000001067 0.000000857 0.000001274 33 1 -0.000000703 0.000000461 0.000000689 34 1 0.000000217 0.000000173 0.000000031 35 1 0.000000152 -0.000000464 -0.000000501 36 1 -0.000000319 -0.000001338 -0.000000882 37 1 -0.000000596 -0.000001092 -0.000000558 38 1 -0.000000631 -0.000000909 -0.000000283 39 1 0.000000301 0.000000218 0.000000072 40 1 0.000000284 0.000000043 -0.000000129 41 1 0.000000631 0.000000874 0.000000371 42 1 0.000000755 0.000001002 0.000000396 43 1 0.000000308 0.000000258 0.000000055 44 1 -0.000000568 -0.000000194 0.000000075 45 1 -0.000000566 -0.000000263 0.000000125 46 1 0.000000922 0.000000055 -0.000000477 47 1 0.000000909 -0.000000395 -0.000000852 48 1 0.000000952 0.000000042 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001519 RMS 0.000000564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000067 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -3.41D-11 DEPred=-1.54D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-7.09612842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70126 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 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D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.287128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961771 7.972966 6.685671 2 9 0 -2.018491 10.802723 2.800188 3 9 0 2.366580 9.395226 -0.054844 4 8 0 1.083378 8.432579 4.455566 5 7 0 1.115326 11.190450 5.099056 6 7 0 2.097012 10.918151 5.982102 7 7 0 2.730041 12.575653 4.579146 8 7 0 -0.484681 7.382116 6.489043 9 7 0 3.758511 4.215864 11.982160 10 6 0 3.039204 11.773541 5.629300 11 6 0 1.511140 12.175294 4.271211 12 6 0 -0.112709 10.433343 5.106644 13 6 0 -0.057031 9.194293 4.172750 14 6 0 -1.349036 8.335049 4.371634 15 6 0 -1.352167 7.108862 3.451820 16 6 0 -1.469123 7.889805 5.802126 17 6 0 -2.181892 7.279904 8.045552 18 6 0 -0.861539 7.036547 7.767927 19 6 0 2.977800 4.698288 11.269391 20 6 0 0.125557 6.445498 8.681322 21 6 0 -0.111883 6.374216 10.061049 22 6 0 0.817397 5.800610 10.912233 23 6 0 2.015281 5.290112 10.393830 24 6 0 2.267845 5.364684 9.018322 25 6 0 1.329310 5.937608 8.175083 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173934 9.306751 1.963452 28 6 0 1.281484 9.742308 0.651787 29 6 0 0.308412 10.522357 0.047124 30 6 0 -0.810994 10.873872 0.793772 31 6 0 -0.916156 10.437337 2.103754 32 1 0 3.982958 11.823866 6.155274 33 1 0 0.886130 12.564635 3.479453 34 1 0 0.931541 8.013623 5.323168 35 1 0 -2.212458 8.963222 4.133941 36 1 0 -2.731943 7.071861 8.951962 37 1 0 -1.023988 6.787166 10.479762 38 1 0 0.627668 5.752069 11.979102 39 1 0 3.196172 4.971097 8.618302 40 1 0 1.519918 5.990285 7.109029 41 1 0 1.954617 8.701586 2.407151 42 1 0 0.428277 10.844598 -0.981048 43 1 0 -1.604696 11.481727 0.373491 44 1 0 -0.937385 11.088951 4.820663 45 1 0 -0.265817 10.108326 6.137468 46 1 0 -0.463401 6.500616 3.634177 47 1 0 -2.239511 6.496778 3.633170 48 1 0 -1.354671 7.415211 2.402873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898396 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641966 4.240218 4.787180 0.000000 5 N 5.430679 3.905885 5.599210 2.832128 0.000000 6 N 5.895797 5.203390 6.231909 3.088015 1.348193 7 N 7.617014 5.371827 5.632147 4.460026 2.190068 8 N 2.554162 5.259351 7.416519 2.774403 4.358382 9 N 9.345095 12.691298 13.177736 9.032532 10.149304 10 C 7.181365 5.875938 6.198250 4.045360 2.079053 11 C 6.595158 4.062776 5.212994 3.771589 1.346074 12 C 4.082149 3.014661 5.819409 2.420245 1.442685 13 C 4.030375 2.884146 4.877173 1.400260 2.493413 14 C 2.843728 3.001171 5.875669 2.435815 3.841293 15 C 3.714201 3.809622 5.599396 2.948154 5.045915 16 C 1.736539 4.218830 7.161216 2.936510 4.250640 17 C 1.714008 6.320664 9.527834 4.987851 5.903038 18 C 2.541483 6.340430 8.785208 4.086973 5.318437 19 C 8.186117 11.573869 12.274899 7.997624 9.148225 20 C 3.980876 7.626931 9.489135 4.766857 6.027175 21 C 4.697982 8.715900 10.844380 6.089906 7.023070 22 C 6.071661 9.943272 11.644656 6.977575 7.932979 23 C 6.761597 10.213892 11.231659 6.782811 7.978630 24 C 6.292320 9.306457 9.928614 5.624384 7.115371 25 C 4.977390 7.985400 8.986810 4.485552 6.090983 26 C 5.255756 2.374225 3.622611 2.353468 3.021828 27 C 6.417351 3.623484 2.346008 2.642538 3.658383 28 C 7.585746 4.077983 1.340607 4.027824 4.680056 29 C 7.827120 3.615584 2.348804 4.939849 5.159407 30 C 6.910541 2.342822 3.606040 4.791377 4.727198 31 C 5.590316 1.354131 4.064713 3.680789 3.696746 32 H 7.958645 6.951024 6.861235 4.774662 3.120918 33 H 6.794822 3.464471 4.972740 4.250363 2.136359 34 H 4.125039 4.779874 5.735083 0.975353 3.190021 35 H 2.837851 2.280414 6.220944 3.353738 4.118997 36 H 2.449671 7.229984 10.607334 6.051926 6.827088 37 H 4.422245 8.722934 11.369954 6.590851 7.274446 38 H 6.770293 10.805726 12.693001 7.999776 8.783441 39 H 7.118043 9.749411 9.771623 5.811551 7.442806 40 H 4.918922 7.365189 7.976938 3.632662 5.589758 41 H 6.558010 4.511634 2.590806 2.242191 3.761011 42 H 8.860998 4.504018 2.591438 5.983624 6.128565 43 H 7.348243 2.553650 4.506439 5.760762 5.460250 44 H 4.157614 2.309336 6.128251 3.357542 2.073989 45 H 3.482594 3.832947 6.766295 2.730797 2.038835 46 H 4.209665 4.649942 5.476900 2.607621 5.160696 47 H 3.466778 4.391340 6.574080 3.932589 5.952672 48 H 4.608277 3.474730 4.879400 3.345545 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407457 6.399607 0.000000 9 N 9.147782 11.213761 7.629165 0.000000 10 C 1.320563 1.357126 5.695748 9.899227 0.000000 11 C 2.202454 1.319406 5.645940 11.307605 2.083457 12 C 2.425765 3.598469 3.370368 10.045701 3.464659 13 C 3.299295 4.400742 2.971882 10.016486 4.284943 14 C 4.597964 5.887669 2.477622 10.048623 5.715033 15 C 5.727988 6.915279 3.170476 10.356406 6.766446 16 C 4.681943 6.409823 1.303353 8.889253 5.953007 17 C 5.983618 8.011742 2.305145 7.757164 7.300061 18 C 5.197023 7.331403 1.377311 6.860092 6.498356 19 C 8.210842 10.337972 6.484091 1.162016 9.048404 20 C 5.583641 7.822403 2.460839 5.391210 6.796486 21 C 6.493410 8.751321 3.730156 4.830021 7.663058 22 C 7.220307 9.469287 4.874544 3.508035 8.277784 23 C 7.151563 9.348826 5.086615 2.591457 8.110734 24 C 6.331573 8.480448 4.247786 3.510869 7.290674 25 C 5.495848 7.678311 2.867037 4.833140 6.592637 26 C 4.047791 4.375082 4.429344 11.356323 4.673517 27 C 4.426989 4.466436 5.190009 11.531334 4.796116 28 C 5.519053 5.054731 6.539373 12.847357 5.656070 29 C 6.211257 5.533492 7.210300 13.932700 6.339037 30 C 5.947876 5.455643 6.688419 13.798169 6.246260 31 C 4.934769 4.898440 5.362024 12.575457 5.464411 32 H 2.099310 2.149225 6.308752 9.585649 1.081598 33 H 3.231160 2.146963 6.147785 12.257592 3.143788 34 H 3.198250 4.959868 1.940039 8.170490 4.321221 35 H 5.080254 6.138091 3.321387 10.944606 6.141168 36 H 6.850753 8.902051 3.348495 7.711342 8.151810 37 H 6.858179 9.078358 4.070707 5.633922 8.056081 38 H 8.050552 10.283026 5.833963 3.487421 9.077093 39 H 6.597360 8.623302 4.888296 3.493156 7.431825 40 H 5.087913 7.157638 2.517934 5.648652 6.159860 41 H 4.208766 4.508574 4.934877 10.726440 4.582083 42 H 7.160694 6.261822 8.283992 14.935706 7.167745 43 H 6.743647 6.137927 7.447229 14.707751 7.019580 44 H 3.253564 3.964672 4.090117 10.980792 4.115315 45 H 2.502582 4.182252 2.757486 9.223706 3.735551 46 H 5.619883 6.927995 2.987934 9.629821 6.637206 47 H 6.623553 7.908479 3.466880 10.530169 7.726163 48 H 6.082399 6.931897 4.177890 11.320035 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789381 2.543930 1.564331 0.000000 15 C 5.876960 3.914954 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200623 4.781514 4.814407 3.912116 4.671196 18 C 6.653071 4.379657 4.269473 3.668592 4.344505 19 C 10.345591 8.967807 8.932334 8.917769 9.256019 20 C 7.362030 5.360784 5.283600 4.931352 5.474615 21 C 8.355174 6.404892 6.529005 6.143684 6.764607 22 C 9.231525 7.485464 7.596205 7.341406 7.878850 23 C 9.227478 7.676947 7.631444 7.540366 7.927109 24 C 8.336191 6.830782 6.599283 6.595196 6.865318 25 C 7.360843 5.630842 5.342903 5.233306 5.556201 26 C 3.298552 2.513518 1.523521 2.534445 2.996441 27 C 3.697026 3.578312 2.531584 3.620624 3.664306 28 C 4.367195 4.718798 3.806458 4.768362 4.659543 29 C 4.692725 5.077796 4.349494 5.121800 5.099159 30 C 4.379336 4.391187 3.847978 4.419978 4.640408 31 C 3.689191 3.108519 2.562030 3.122544 3.617476 32 H 3.127792 4.450581 5.212157 6.616901 7.616002 33 H 1.081251 2.861439 3.567831 4.866349 5.897134 34 H 4.331519 2.644313 1.922165 2.491940 3.088018 35 H 4.919495 2.741596 2.168124 1.093890 2.155003 36 H 8.121466 5.739897 5.873733 4.948483 5.670689 37 H 8.602610 6.557090 6.819653 6.309582 7.042950 38 H 10.072236 8.348244 8.559022 8.273616 8.858621 39 H 8.581200 7.288112 6.941300 7.071724 7.207632 40 H 6.804970 5.139629 4.623221 4.606750 4.782809 41 H 3.967120 3.815768 2.721549 3.861045 3.816139 42 H 5.525356 6.125503 5.433292 6.173158 6.064324 43 H 5.038024 5.072264 4.697019 5.094319 5.353674 44 H 2.734467 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042068 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710727 3.511545 2.171984 1.093121 48 H 5.861906 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609107 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719908 3.027777 2.501814 3.716849 1.401822 22 C 5.975459 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429443 2.799760 24 C 5.539413 4.941104 3.761869 2.452637 2.423041 25 C 4.156108 3.761260 2.484605 3.718625 1.401161 26 C 3.860881 6.241372 5.755243 10.300167 6.765641 27 C 4.871232 7.236133 6.556593 10.540037 7.376695 28 C 6.125651 8.527964 7.909055 11.876580 8.756629 29 C 6.573432 8.982760 8.551635 12.922256 9.550057 30 C 5.866975 8.208793 7.960305 12.737009 9.094013 31 C 4.524781 6.846637 6.606907 11.493846 7.764299 32 H 6.732514 7.888353 6.999159 8.828273 7.084299 33 H 5.726785 7.628263 7.211457 11.266661 8.067326 34 H 2.451106 4.200379 3.185383 7.108882 3.792865 35 H 2.118398 4.258543 4.329308 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603445 2.937836 37 H 4.826410 2.740239 2.728118 4.582710 2.161614 38 H 6.864509 5.069588 4.647754 2.671566 3.407098 39 H 6.181803 5.880664 4.631872 2.674021 3.406832 40 H 3.774989 4.030334 2.683309 4.593832 2.150248 41 H 4.889462 7.136067 6.280208 9.778169 6.913798 42 H 7.638218 10.049852 9.628574 13.940963 10.620975 43 H 6.510787 8.766355 8.659653 13.628461 9.868000 44 H 3.388296 5.143690 5.011396 9.887130 6.131573 45 H 2.546024 3.913068 3.528329 8.131802 4.476681 46 H 2.764294 4.797993 4.187317 8.566607 5.081691 47 H 2.690425 4.481710 4.391626 9.421612 5.574945 48 H 3.434131 5.704598 5.400961 10.235581 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037574 9.080583 9.038036 7.930084 6.717746 27 C 8.707707 9.617734 9.376168 8.155227 7.068212 28 C 10.090576 11.001323 10.736289 9.493968 8.430778 29 C 10.847231 11.857679 11.719391 10.532017 9.387539 30 C 10.325603 11.435597 11.459813 10.366949 9.134077 31 C 8.970749 10.104145 10.188847 9.147728 7.883573 32 H 7.856302 8.302351 8.032873 7.270467 6.765317 33 H 9.090364 10.050023 10.099617 9.188444 8.134054 34 H 5.120928 6.012329 5.856929 4.738856 3.549856 35 H 6.800438 8.070153 8.399507 7.541868 6.166789 36 H 2.929419 4.249300 5.271598 5.283629 4.287639 37 H 1.085257 2.133313 3.389058 3.872393 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262519 9.057888 8.684979 7.412193 6.426478 42 H 11.924931 12.924525 12.757693 11.549930 10.427135 43 H 11.052779 12.215019 12.322642 11.275988 10.010519 44 H 7.097311 8.255485 8.567669 7.788522 6.551822 45 H 5.418649 6.521361 6.821672 6.100894 4.908278 46 H 6.437718 7.422974 7.300828 6.143213 4.914328 47 H 6.771960 7.925534 8.078726 7.113210 5.803286 48 H 7.827889 8.929391 8.929054 7.816103 6.534943 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649025 5.638959 6.474505 7.246083 7.254666 33 H 3.121901 3.604844 4.014664 4.035535 3.598859 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295109 8.312032 9.598531 10.022267 9.203336 37 H 8.338181 9.149136 10.518420 11.160953 10.514986 38 H 10.059350 10.641777 12.027367 12.854170 12.386050 39 H 8.155196 8.195997 9.481342 10.612292 10.588834 40 H 5.897036 6.131526 7.471981 8.478085 8.316552 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974614 4.910840 4.965855 4.034610 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320589 3.653297 4.737915 5.443992 5.226288 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663619 3.188237 3.928230 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109048 4.159219 0.000000 34 H 4.433170 4.951919 4.910505 0.000000 35 H 2.824018 7.117040 4.795809 3.492954 0.000000 36 H 7.843562 8.688666 8.556248 5.241773 5.201964 37 H 9.137444 8.314989 9.275345 5.649668 6.813011 38 H 11.038914 9.057685 10.895958 7.036223 8.940043 39 H 9.446182 7.324342 9.455468 5.024284 8.080831 40 H 7.124851 6.403661 7.536417 2.762134 5.623178 41 H 3.368415 5.283108 4.149053 3.165933 4.518271 42 H 3.389596 8.032547 4.802522 6.928985 6.056086 43 H 2.135099 8.047854 4.126004 6.554353 4.566533 44 H 2.794037 5.150832 2.702165 3.633598 2.572182 45 H 4.099029 4.582083 3.798089 2.546475 3.019071 46 H 4.247935 7.379907 6.214298 2.662281 3.061599 47 H 4.429265 8.570764 6.827309 3.900318 2.516912 48 H 3.068389 7.874455 5.718110 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309184 0.000000 38 H 4.710882 2.459149 0.000000 39 H 6.298181 4.957105 4.301408 0.000000 40 H 4.758627 4.297478 4.956861 2.475172 0.000000 41 H 8.213063 8.814994 10.103598 7.350945 5.444976 42 H 11.085361 12.244263 13.926202 11.589080 9.497651 43 H 9.711218 11.158531 13.134026 11.550478 9.235075 44 H 6.035319 7.109026 9.065040 8.302800 6.105026 45 H 4.819053 5.519098 7.341661 6.673158 4.592498 46 H 5.809599 6.874474 8.449173 6.369725 4.033434 47 H 5.372407 6.959715 8.856065 7.531659 5.145040 48 H 6.701145 8.108016 9.919671 8.081796 5.695751 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965282 4.514079 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492373 6.400435 6.061855 4.762900 4.395574 47 H 4.894385 6.878346 5.989842 4.918711 4.817702 48 H 3.550516 5.137170 4.551642 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211420616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000034 0.000007 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1108 585. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000111 -0.000001112 -0.000000767 2 9 -0.000000102 -0.000000169 -0.000000209 3 9 0.000000888 0.000001406 0.000000600 4 8 0.000000220 0.000000507 0.000000014 5 7 -0.000000362 0.000000307 0.000000566 6 7 -0.000000783 0.000000220 0.000000702 7 7 -0.000000795 0.000000548 0.000000670 8 7 0.000000030 -0.000000372 -0.000000444 9 7 -0.000000294 -0.000000122 0.000000052 10 6 -0.000001189 0.000000791 0.000001421 11 6 -0.000000912 0.000000677 0.000000924 12 6 -0.000000326 0.000000040 0.000000250 13 6 0.000000170 -0.000000025 0.000000027 14 6 0.000000261 -0.000000393 -0.000000401 15 6 0.000000763 -0.000000154 -0.000000578 16 6 0.000000133 -0.000000434 -0.000000375 17 6 -0.000000234 -0.000001007 -0.000000718 18 6 -0.000000068 -0.000000665 -0.000000509 19 6 -0.000000415 0.000000012 -0.000000228 20 6 -0.000000153 -0.000000558 -0.000000357 21 6 -0.000000323 -0.000000883 -0.000000322 22 6 -0.000000340 -0.000000776 -0.000000412 23 6 -0.000000167 -0.000000377 -0.000000053 24 6 0.000000099 -0.000000053 0.000000177 25 6 0.000000122 -0.000000132 -0.000000210 26 6 0.000000433 0.000000307 0.000000064 27 6 0.000000470 0.000000780 0.000000370 28 6 0.000000793 0.000000935 0.000000351 29 6 0.000000642 0.000000800 0.000000315 30 6 0.000000303 0.000000444 0.000000160 31 6 0.000000283 0.000000178 -0.000000024 32 1 -0.000000970 0.000000844 0.000001291 33 1 -0.000000611 0.000000443 0.000000771 34 1 0.000000089 0.000000161 0.000000098 35 1 0.000000187 -0.000000472 -0.000000446 36 1 -0.000000412 -0.000001339 -0.000000861 37 1 -0.000000627 -0.000001168 -0.000000559 38 1 -0.000000673 -0.000000939 -0.000000434 39 1 0.000000244 0.000000309 0.000000055 40 1 0.000000348 0.000000066 -0.000000128 41 1 0.000000570 0.000000908 0.000000381 42 1 0.000000766 0.000001022 0.000000353 43 1 0.000000298 0.000000281 0.000000018 44 1 -0.000000514 -0.000000276 0.000000199 45 1 -0.000000525 -0.000000248 0.000000085 46 1 0.000000917 0.000000090 -0.000000484 47 1 0.000000943 -0.000000404 -0.000000872 48 1 0.000000934 0.000000002 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001421 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000069 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= -4.55D-12 DEPred=-2.29D-11 R= 1.99D-01 Trust test= 1.99D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-7.82515878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177674D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70126 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.529742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972967 6.685677 2 9 0 -2.018490 10.802730 2.800185 3 9 0 2.366575 9.395210 -0.054844 4 8 0 1.083373 8.432579 4.455567 5 7 0 1.115336 11.190449 5.099049 6 7 0 2.097018 10.918154 5.982101 7 7 0 2.730063 12.575630 4.579121 8 7 0 -0.484684 7.382127 6.489050 9 7 0 3.758516 4.215868 11.982157 10 6 0 3.039217 11.773533 5.629290 11 6 0 1.511158 12.175279 4.271191 12 6 0 -0.112704 10.433349 5.106643 13 6 0 -0.057034 9.194296 4.172752 14 6 0 -1.349042 8.335059 4.371641 15 6 0 -1.352182 7.108871 3.451829 16 6 0 -1.469127 7.889815 5.802134 17 6 0 -2.181896 7.279903 8.045557 18 6 0 -0.861542 7.036550 7.767933 19 6 0 2.977804 4.698292 11.269390 20 6 0 0.125555 6.445500 8.681325 21 6 0 -0.111911 6.374158 10.061045 22 6 0 0.817372 5.800553 10.912227 23 6 0 2.015284 5.290116 10.393830 24 6 0 2.267874 5.364747 9.018331 25 6 0 1.329336 5.937669 8.175094 26 6 0 0.056485 9.651384 2.723855 27 6 0 1.173929 9.306744 1.963453 28 6 0 1.281481 9.742297 0.651786 29 6 0 0.308411 10.522349 0.047122 30 6 0 -0.810993 10.873870 0.793770 31 6 0 -0.916156 10.437338 2.103752 32 1 0 3.982971 11.823856 6.155264 33 1 0 0.886153 12.564614 3.479427 34 1 0 0.931534 8.013625 5.323170 35 1 0 -2.212461 8.963235 4.133952 36 1 0 -2.731949 7.071858 8.951965 37 1 0 -1.024039 6.787057 10.479755 38 1 0 0.627621 5.751964 11.979090 39 1 0 3.196222 4.971207 8.618315 40 1 0 1.519965 5.990391 7.109045 41 1 0 1.954610 8.701577 2.407154 42 1 0 0.428278 10.844587 -0.981050 43 1 0 -1.604693 11.481727 0.373487 44 1 0 -0.937378 11.088959 4.820666 45 1 0 -0.265807 10.108334 6.137468 46 1 0 -0.463416 6.500624 3.634180 47 1 0 -2.239525 6.496788 3.633186 48 1 0 -1.354693 7.415218 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641968 4.240219 4.787178 0.000000 5 N 5.430693 3.905889 5.599205 2.832126 0.000000 6 N 5.895807 5.203394 6.231912 3.088019 1.348193 7 N 7.617029 5.371829 5.632125 4.460014 2.190068 8 N 2.554162 5.259355 7.416517 2.774402 4.358381 9 N 9.345096 12.691302 13.177726 9.032530 10.149303 10 C 7.181376 5.875941 6.198245 4.045357 2.079052 11 C 6.595173 4.062778 5.212975 3.771577 1.346074 12 C 4.082162 3.014666 5.819408 2.420244 1.442685 13 C 4.030381 2.884148 4.877173 1.400259 2.493412 14 C 2.843727 3.001173 5.875671 2.435815 3.841293 15 C 3.714193 3.809620 5.599398 2.948156 5.045915 16 C 1.736538 4.218835 7.161216 2.936510 4.250642 17 C 1.714008 6.320675 9.527833 4.987853 5.903051 18 C 2.541483 6.340438 8.785206 4.086974 5.318445 19 C 8.186118 11.573873 12.274889 7.997621 9.148223 20 C 3.980877 7.626939 9.489131 4.766858 6.027180 21 C 4.697981 8.715927 10.844393 6.089925 7.023118 22 C 6.071661 9.943295 11.644665 6.977591 7.933019 23 C 6.761599 10.213897 11.231651 6.782810 7.978630 24 C 6.292323 9.306445 9.928589 5.624363 7.115330 25 C 4.977393 7.985387 8.986786 4.485527 6.090939 26 C 5.255761 2.374225 3.622611 2.353468 3.021827 27 C 6.417353 3.623484 2.346008 2.642536 3.658380 28 C 7.585750 4.077983 1.340607 4.027823 4.680053 29 C 7.827126 3.615583 2.348804 4.939847 5.159405 30 C 6.910549 2.342822 3.606040 4.791376 4.727198 31 C 5.590324 1.354131 4.064713 3.680789 3.696747 32 H 7.958655 6.951027 6.861232 4.774662 3.120917 33 H 6.794838 3.464471 4.972711 4.250348 2.136359 34 H 4.125039 4.779875 5.735081 0.975353 3.190020 35 H 2.837853 2.280417 6.220948 3.353738 4.118996 36 H 2.449669 7.229995 10.607334 6.051929 6.827104 37 H 4.422243 8.722979 11.369983 6.590886 7.274530 38 H 6.770291 10.805759 12.693021 7.999801 8.783504 39 H 7.118047 9.749385 9.771581 5.811514 7.442734 40 H 4.918929 7.365158 7.976895 3.632609 5.589670 41 H 6.558009 4.511634 2.590806 2.242188 3.761006 42 H 8.861004 4.504017 2.591438 5.983623 6.128563 43 H 7.348253 2.553650 4.506439 5.760762 5.460251 44 H 4.157627 2.309344 6.128253 3.357542 2.073989 45 H 3.482610 3.832954 6.766293 2.730794 2.038834 46 H 4.209660 4.649938 5.476894 2.607621 5.160694 47 H 3.466765 4.391342 6.574083 3.932589 5.952672 48 H 4.608269 3.474725 4.879407 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407456 6.399602 0.000000 9 N 9.147780 11.213754 7.629165 0.000000 10 C 1.320563 1.357126 5.695745 9.899222 0.000000 11 C 2.202454 1.319406 5.645936 11.307600 2.083457 12 C 2.425764 3.598468 3.370368 10.045700 3.464658 13 C 3.299298 4.400735 2.971882 10.016485 4.284942 14 C 4.597966 5.887664 2.477622 10.048623 5.715032 15 C 5.727992 6.915271 3.170478 10.356408 6.766446 16 C 4.681945 6.409822 1.303353 8.889253 5.953007 17 C 5.983630 8.011757 2.305145 7.757166 7.300074 18 C 5.197030 7.331409 1.377311 6.860092 6.498362 19 C 8.210840 10.337965 6.484091 1.162016 9.048399 20 C 5.583647 7.822406 2.460840 5.391210 6.796490 21 C 6.493462 8.751375 3.730162 4.830019 7.663113 22 C 7.220352 9.469334 4.874548 3.508034 8.277832 23 C 7.151563 9.348822 5.086616 2.591456 8.110732 24 C 6.331526 8.480392 4.247783 3.510869 7.290618 25 C 5.495797 7.678254 2.867031 4.833140 6.592580 26 C 4.047796 4.375072 4.429344 11.356321 4.673517 27 C 4.426993 4.466418 5.190007 11.531328 4.796114 28 C 5.519057 5.054713 6.539372 12.847351 5.656067 29 C 6.211260 5.533478 7.210301 13.932695 6.339035 30 C 5.947879 5.455635 6.688421 13.798167 6.246260 31 C 4.934773 4.898434 5.362026 12.575457 5.464412 32 H 2.099310 2.149225 6.308749 9.585642 1.081598 33 H 3.231160 2.146963 6.147780 12.257587 3.143788 34 H 3.198255 4.959860 1.940036 8.170489 4.321220 35 H 5.080253 6.138088 3.321386 10.944605 6.141167 36 H 6.850767 8.902070 3.348495 7.711347 8.151826 37 H 6.858269 9.078455 4.070718 5.633920 8.056178 38 H 8.050623 10.283104 5.833969 3.487420 9.077172 39 H 6.597276 8.623204 4.888289 3.493157 7.431726 40 H 5.087813 7.157530 2.517924 5.648651 6.159751 41 H 4.208769 4.508554 4.934874 10.726432 4.582079 42 H 7.160697 6.261807 8.283993 14.935700 7.167743 43 H 6.743651 6.137923 7.447231 14.707750 7.019580 44 H 3.253561 3.964676 4.090116 10.980790 4.115315 45 H 2.502577 4.182253 2.757485 9.223704 3.735547 46 H 5.619887 6.927981 2.987940 9.629825 6.637203 47 H 6.623555 7.908472 3.466880 10.530167 7.726162 48 H 6.082408 6.931891 4.177893 11.320039 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543931 1.564331 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200638 4.781526 4.814412 3.912116 4.671190 18 C 6.653077 4.379665 4.269476 3.668593 4.344503 19 C 10.345587 8.967807 8.932333 8.917769 9.256021 20 C 7.362034 5.360789 5.283603 4.931353 5.474614 21 C 8.355224 6.404930 6.529027 6.143691 6.764600 22 C 9.231567 7.485495 7.596223 7.341411 7.878845 23 C 9.227477 7.676948 7.631445 7.540366 7.927110 24 C 8.336145 6.830753 6.599264 6.595192 6.865327 25 C 7.360794 5.630808 5.342882 5.233300 5.556211 26 C 3.298541 2.513519 1.523522 2.534446 2.996441 27 C 3.697009 3.578311 2.531584 3.620625 3.664307 28 C 4.367178 4.718798 3.806458 4.768364 4.659544 29 C 4.692712 5.077796 4.349494 5.121802 5.099160 30 C 4.379328 4.391190 3.847979 4.419981 4.640408 31 C 3.689185 3.108522 2.562031 3.122546 3.617475 32 H 3.127793 4.450580 5.212157 6.616901 7.616003 33 H 1.081251 2.861440 3.567821 4.866342 5.897122 34 H 4.331511 2.644311 1.922164 2.491937 3.088018 35 H 4.919492 2.741596 2.168124 1.093890 2.155003 36 H 8.121484 5.739910 5.873738 4.948482 5.670681 37 H 8.602699 6.557157 6.819692 6.309595 7.042939 38 H 10.072305 8.348292 8.559049 8.273624 8.858612 39 H 8.581118 7.288060 6.941267 7.071715 7.207646 40 H 6.804876 5.139562 4.623176 4.606740 4.782830 41 H 3.967102 3.815765 2.721547 3.861044 3.816141 42 H 5.525343 6.125503 5.433292 6.173160 6.064325 43 H 5.038020 5.072267 4.697020 5.094322 5.353673 44 H 2.734473 1.091648 2.187361 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726912 4.170090 46 H 6.042056 4.213962 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861900 4.238158 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300165 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125652 8.527966 7.909055 11.876574 8.756628 29 C 6.573434 8.982764 8.551637 12.922252 9.550058 30 C 5.866978 8.208800 7.960310 12.737008 9.094016 31 C 4.524785 6.846644 6.606912 11.493846 7.764303 32 H 6.732514 7.888365 6.999164 8.828267 7.084303 33 H 5.726784 7.628279 7.211464 11.266656 8.067330 34 H 2.451103 4.200379 3.185382 7.108881 3.792865 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593830 2.150249 41 H 4.889460 7.136065 6.280205 9.778161 6.913794 42 H 7.638220 10.049857 9.628577 13.940958 10.620975 43 H 6.510792 8.766364 8.659659 13.628461 9.868005 44 H 3.388297 5.143701 5.011402 9.887129 6.131577 45 H 2.546027 3.913083 3.528338 8.131801 4.476687 46 H 2.764296 4.797989 4.187318 8.566611 5.081693 47 H 2.690423 4.481697 4.391619 9.421610 5.574940 48 H 3.434131 5.704591 5.400960 10.235585 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080599 9.038035 7.930065 6.717725 27 C 8.707723 9.617747 9.376163 8.155205 7.068189 28 C 10.090592 11.001335 10.736284 9.493945 8.430755 29 C 10.847249 11.857694 11.719388 10.531997 9.387518 30 C 10.325624 11.435615 11.459813 10.366932 9.134059 31 C 8.970772 10.104164 10.188849 9.147712 7.883555 32 H 7.856360 8.302403 8.032870 7.270406 6.765256 33 H 9.090411 10.050063 10.099615 9.188400 8.134008 34 H 5.120946 6.012344 5.856928 4.738837 3.549832 35 H 6.800446 8.070159 8.399507 7.541862 6.166782 36 H 2.929410 4.249296 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057898 8.684972 7.412168 6.426452 42 H 11.924949 12.924539 12.757690 11.549909 10.427115 43 H 11.052802 12.215039 12.322644 11.275972 10.010503 44 H 7.097346 8.255514 8.567670 7.788494 6.551791 45 H 5.418691 6.521394 6.821673 6.100863 4.908243 46 H 6.437713 7.422970 7.300833 6.143228 4.914344 47 H 6.771939 7.925516 8.078724 7.113224 5.803302 48 H 7.827885 8.929388 8.929058 7.816112 6.534953 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638958 6.474504 7.246083 7.254667 33 H 3.121883 3.604818 4.014637 4.035512 3.598844 34 H 3.194433 3.608131 4.993255 5.875258 5.633194 35 H 2.758630 4.036918 4.994001 5.048546 4.095297 36 H 7.295113 8.312034 9.598533 10.022271 9.203343 37 H 8.338219 9.149169 10.518453 11.160989 10.515025 38 H 10.059376 10.641800 12.027390 12.854195 12.386078 39 H 8.155162 8.195958 9.481303 10.612256 10.588801 40 H 5.896994 6.131481 7.471939 8.478046 8.316517 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729653 3.974616 4.910844 4.965859 4.034616 45 H 3.459109 4.487515 5.711461 6.131350 5.425716 46 H 3.320584 3.653291 4.737909 5.443985 5.226282 47 H 4.006248 4.726048 5.640883 5.962967 5.409421 48 H 2.663622 3.188243 3.928237 4.239077 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506814 0.000000 33 H 3.109036 4.159219 0.000000 34 H 4.433170 4.951920 4.910494 0.000000 35 H 2.824022 7.117039 4.795805 3.492951 0.000000 36 H 7.843570 8.688681 8.556267 5.241773 5.201964 37 H 9.137485 8.315090 9.275430 5.649700 6.813026 38 H 11.038944 9.057770 10.896023 7.036245 8.940052 39 H 9.446151 7.324233 9.455391 5.024251 8.080820 40 H 7.124815 6.403547 7.536329 2.762079 5.623166 41 H 3.368415 5.283106 4.149027 3.165930 4.518272 42 H 3.389596 8.032546 4.802500 6.928983 6.056091 43 H 2.135099 8.047856 4.125994 6.554353 4.566539 44 H 2.794044 5.150831 2.702174 3.633597 2.572182 45 H 4.099032 4.582079 3.798093 2.546471 3.019072 46 H 4.247929 7.379907 6.214279 2.662282 3.061599 47 H 4.429268 8.570764 6.827300 3.900315 2.516915 48 H 3.068388 7.874460 5.718096 3.756729 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309158 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815023 10.103617 7.350903 5.444927 42 H 11.085365 12.244299 13.926227 11.589043 9.497613 43 H 9.711227 11.158573 13.134056 11.550447 9.235042 44 H 6.035331 7.109091 9.065086 8.302751 6.104967 45 H 4.819070 5.519172 7.341711 6.673104 4.592429 46 H 5.809595 6.874464 8.449165 6.369746 4.033464 47 H 5.372392 6.959683 8.856038 7.531684 5.145076 48 H 6.701137 8.108010 9.919666 8.081809 5.695769 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965287 4.514086 0.000000 45 H 4.563383 7.190072 6.074727 1.773866 0.000000 46 H 3.492368 6.400428 6.061849 4.762900 4.395575 47 H 4.894386 6.878351 5.989847 4.918713 4.817703 48 H 3.550524 5.137173 4.551640 4.417715 4.731352 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212604741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000034 -0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000136 -0.000000977 -0.000000849 2 9 0.000000078 -0.000000271 -0.000000117 3 9 0.000001028 0.000001347 0.000000515 4 8 0.000000253 0.000000196 0.000000309 5 7 -0.000000820 0.000000344 0.000000583 6 7 -0.000000738 0.000000569 0.000000716 7 7 -0.000000975 0.000001123 0.000001512 8 7 0.000000062 -0.000000367 -0.000000216 9 7 -0.000000181 -0.000000096 0.000000121 10 6 -0.000000584 0.000000435 0.000000862 11 6 -0.000000613 0.000000142 0.000000670 12 6 -0.000000534 -0.000000154 0.000000155 13 6 0.000000021 0.000000237 -0.000000010 14 6 0.000000291 -0.000000149 -0.000000375 15 6 0.000000850 -0.000000125 -0.000000577 16 6 0.000000075 -0.000000635 -0.000000575 17 6 -0.000000155 -0.000001122 -0.000000746 18 6 -0.000000070 -0.000000680 -0.000000474 19 6 -0.000000236 -0.000000277 0.000000008 20 6 -0.000000136 -0.000000536 -0.000000388 21 6 -0.000000466 -0.000000786 -0.000000505 22 6 -0.000000433 -0.000000696 -0.000000245 23 6 -0.000000205 -0.000000269 -0.000000188 24 6 0.000000037 -0.000000026 -0.000000201 25 6 0.000000111 -0.000000190 -0.000000128 26 6 0.000000156 0.000000374 0.000000129 27 6 0.000000579 0.000000742 0.000000255 28 6 0.000000620 0.000001013 0.000000477 29 6 0.000000628 0.000000846 0.000000251 30 6 0.000000410 0.000000394 0.000000099 31 6 0.000000116 0.000000179 0.000000144 32 1 -0.000001026 0.000000885 0.000001284 33 1 -0.000000638 0.000000451 0.000000725 34 1 0.000000247 0.000000201 -0.000000021 35 1 0.000000150 -0.000000463 -0.000000511 36 1 -0.000000331 -0.000001353 -0.000000865 37 1 -0.000000619 -0.000001093 -0.000000555 38 1 -0.000000657 -0.000000911 -0.000000333 39 1 0.000000244 0.000000267 0.000000085 40 1 0.000000286 0.000000068 -0.000000128 41 1 0.000000625 0.000000891 0.000000348 42 1 0.000000758 0.000001007 0.000000382 43 1 0.000000310 0.000000258 0.000000056 44 1 -0.000000555 -0.000000214 0.000000057 45 1 -0.000000597 -0.000000277 0.000000116 46 1 0.000000916 0.000000052 -0.000000481 47 1 0.000000901 -0.000000394 -0.000000845 48 1 0.000000952 0.000000041 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001512 RMS 0.000000564 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 0.000000058 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -2.86D-11 DEPred=-2.53D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.11745130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87256 -0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00517 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13880 0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10432 -0.00000 0.00000 -0.00001 -0.00001 -3.10432 D13 0.04525 0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58356 0.00000 0.00000 0.00001 0.00001 -1.58356 D15 2.55361 0.00000 0.00000 0.00001 0.00001 2.55361 D16 0.51160 0.00000 0.00000 0.00001 0.00001 0.51161 D17 1.51154 0.00000 0.00000 0.00001 0.00001 1.51155 D18 -0.63448 0.00000 0.00000 0.00001 0.00001 -0.63447 D19 -2.67648 0.00000 0.00000 0.00001 0.00001 -2.67647 D20 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00001 -0.00001 -0.00190 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 0.00001 0.00001 0.00415 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01294 0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 0.00000 0.00000 0.00000 0.00000 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-3.14063 D85 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12461 D102 0.01295 0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 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3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.144449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972966 6.685672 2 9 0 -2.018491 10.802726 2.800189 3 9 0 2.366576 9.395219 -0.054846 4 8 0 1.083377 8.432580 4.455566 5 7 0 1.115331 11.190449 5.099054 6 7 0 2.097014 10.918151 5.982103 7 7 0 2.730052 12.575643 4.579141 8 7 0 -0.484682 7.382120 6.489045 9 7 0 3.758513 4.215868 11.982159 10 6 0 3.039210 11.773536 5.629300 11 6 0 1.511150 12.175287 4.271204 12 6 0 -0.112707 10.433346 5.106643 13 6 0 -0.057032 9.194294 4.172750 14 6 0 -1.349038 8.335053 4.371636 15 6 0 -1.352172 7.108866 3.451823 16 6 0 -1.469124 7.889809 5.802128 17 6 0 -2.181894 7.279903 8.045553 18 6 0 -0.861540 7.036548 7.767929 19 6 0 2.977802 4.698291 11.269391 20 6 0 0.125557 6.445500 8.681323 21 6 0 -0.111894 6.374193 10.061047 22 6 0 0.817387 5.800588 10.912230 23 6 0 2.015283 5.290115 10.393830 24 6 0 2.267857 5.364710 9.018326 25 6 0 1.329321 5.937633 8.175088 26 6 0 0.056486 9.651384 2.723854 27 6 0 1.173931 9.306748 1.963451 28 6 0 1.281481 9.742304 0.651785 29 6 0 0.308409 10.522354 0.047122 30 6 0 -0.810995 10.873872 0.793772 31 6 0 -0.916156 10.437338 2.103753 32 1 0 3.982963 11.823860 6.155276 33 1 0 0.886144 12.564626 3.479443 34 1 0 0.931539 8.013624 5.323168 35 1 0 -2.212459 8.963227 4.133945 36 1 0 -2.731945 7.071859 8.951962 37 1 0 -1.024009 6.787123 10.479759 38 1 0 0.627649 5.752028 11.979097 39 1 0 3.196192 4.971142 8.618308 40 1 0 1.519938 5.990328 7.109036 41 1 0 1.954613 8.701582 2.407150 42 1 0 0.428275 10.844594 -0.981049 43 1 0 -1.604697 11.481727 0.373490 44 1 0 -0.937381 11.088955 4.820662 45 1 0 -0.265815 10.108329 6.137467 46 1 0 -0.463407 6.500619 3.634177 47 1 0 -2.239517 6.496783 3.633175 48 1 0 -1.354679 7.415215 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430684 3.905886 5.599210 2.832126 0.000000 6 N 5.895799 5.203391 6.231914 3.088016 1.348193 7 N 7.617020 5.371830 5.632144 4.460021 2.190068 8 N 2.554162 5.259351 7.416519 2.774403 4.358380 9 N 9.345095 12.691298 13.177734 9.032531 10.149301 10 C 7.181368 5.875940 6.198254 4.045358 2.079053 11 C 6.595165 4.062779 5.212988 3.771582 1.346074 12 C 4.082154 3.014661 5.819409 2.420245 1.442685 13 C 4.030377 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435816 3.841293 15 C 3.714198 3.809621 5.599395 2.948155 5.045915 16 C 1.736539 4.218831 7.161215 2.936510 4.250640 17 C 1.714008 6.320667 9.527833 4.987852 5.903042 18 C 2.541483 6.340432 8.785207 4.086974 5.318439 19 C 8.186117 11.573869 12.274897 7.997623 9.148222 20 C 3.980877 7.626933 9.489134 4.766858 6.027175 21 C 4.697982 8.715909 10.844386 6.089913 7.023088 22 C 6.071661 9.943279 11.644661 6.977582 7.932993 23 C 6.761598 10.213893 11.231657 6.782811 7.978628 24 C 6.292321 9.306451 9.928606 5.624376 7.115352 25 C 4.977391 7.985394 8.986802 4.485542 6.090964 26 C 5.255757 2.374225 3.622611 2.353468 3.021828 27 C 6.417351 3.623484 2.346008 2.642537 3.658384 28 C 7.585747 4.077983 1.340607 4.027824 4.680057 29 C 7.827121 3.615584 2.348804 4.939848 5.159408 30 C 6.910542 2.342822 3.606040 4.791376 4.727199 31 C 5.590318 1.354131 4.064713 3.680789 3.696748 32 H 7.958647 6.951027 6.861241 4.774662 3.120918 33 H 6.794830 3.464474 4.972728 4.250355 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190019 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229987 10.607333 6.051928 6.827094 37 H 4.422244 8.722950 11.369966 6.590865 7.274478 38 H 6.770293 10.805738 12.693010 7.999786 8.783464 39 H 7.118045 9.749400 9.771608 5.811537 7.442775 40 H 4.918925 7.365176 7.976922 3.632641 5.589721 41 H 6.558010 4.511634 2.590806 2.242191 3.761011 42 H 8.860999 4.504018 2.591438 5.983624 6.128566 43 H 7.348245 2.553651 4.506439 5.760762 5.460252 44 H 4.157621 2.309337 6.128250 3.357542 2.073989 45 H 3.482599 3.832947 6.766295 2.730796 2.038835 46 H 4.209663 4.649941 5.476898 2.607621 5.160695 47 H 3.466772 4.391340 6.574080 3.932589 5.952672 48 H 4.608274 3.474728 4.879401 3.345547 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407454 6.399604 0.000000 9 N 9.147778 11.213753 7.629165 0.000000 10 C 1.320563 1.357126 5.695744 9.899220 0.000000 11 C 2.202454 1.319406 5.645937 11.307600 2.083457 12 C 2.425765 3.598468 3.370368 10.045701 3.464659 13 C 3.299296 4.400740 2.971882 10.016486 4.284943 14 C 4.597964 5.887668 2.477622 10.048623 5.715033 15 C 5.727989 6.915277 3.170477 10.356408 6.766446 16 C 4.681943 6.409822 1.303353 8.889253 5.953006 17 C 5.983621 8.011747 2.305145 7.757165 7.300064 18 C 5.197023 7.331403 1.377311 6.860092 6.498356 19 C 8.210837 10.337964 6.484091 1.162016 9.048397 20 C 5.583640 7.822401 2.460840 5.391210 6.796483 21 C 6.493427 8.751339 3.730158 4.830020 7.663076 22 C 7.220321 9.469302 4.874545 3.508035 8.277798 23 C 7.151559 9.348820 5.086615 2.591457 8.110729 24 C 6.331551 8.480422 4.247785 3.510869 7.290647 25 C 5.495824 7.678285 2.867035 4.833140 6.592610 26 C 4.047794 4.375081 4.429344 11.356322 4.673519 27 C 4.426993 4.466433 5.190009 11.531333 4.796119 28 C 5.519058 5.054729 6.539373 12.847356 5.656074 29 C 6.211261 5.533493 7.210300 13.932698 6.339041 30 C 5.947879 5.455645 6.688419 13.798168 6.246264 31 C 4.934772 4.898441 5.362025 12.575457 5.464415 32 H 2.099310 2.149225 6.308748 9.585639 1.081598 33 H 3.231160 2.146963 6.147783 12.257587 3.143788 34 H 3.198250 4.959863 1.940038 8.170489 4.321218 35 H 5.080253 6.138091 3.321387 10.944605 6.141168 36 H 6.850757 8.902057 3.348495 7.711344 8.151814 37 H 6.858212 9.078393 4.070711 5.633921 8.056116 38 H 8.050577 10.283053 5.833965 3.487421 9.077119 39 H 6.597323 8.623259 4.888293 3.493156 7.431781 40 H 5.087870 7.157592 2.517930 5.648651 6.159813 41 H 4.208770 4.508569 4.934876 10.726438 4.582085 42 H 7.160698 6.261823 8.283992 14.935705 7.167750 43 H 6.743650 6.137930 7.447229 14.707750 7.019584 44 H 3.253563 3.964674 4.090118 10.980792 4.115315 45 H 2.502580 4.182253 2.757486 9.223706 3.735550 46 H 5.619884 6.927990 2.987937 9.629823 6.637205 47 H 6.623553 7.908477 3.466881 10.530169 7.726163 48 H 6.082402 6.931896 4.177891 11.320037 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789379 2.543930 1.564330 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200629 4.781519 4.814409 3.912116 4.671193 18 C 6.653072 4.379661 4.269474 3.668593 4.344505 19 C 10.345586 8.967807 8.932333 8.917769 9.256021 20 C 7.362029 5.360786 5.283601 4.931353 5.474615 21 C 8.355192 6.404907 6.529013 6.143687 6.764604 22 C 9.231539 7.485477 7.596212 7.341408 7.878849 23 C 9.227475 7.676947 7.631444 7.540366 7.927110 24 C 8.336170 6.830770 6.599275 6.595195 6.865322 25 C 7.360821 5.630829 5.342895 5.233304 5.556206 26 C 3.298549 2.513518 1.523521 2.534445 2.996441 27 C 3.697020 3.578312 2.531584 3.620624 3.664305 28 C 4.367190 4.718798 3.806458 4.768362 4.659542 29 C 4.692722 5.077796 4.349493 5.121800 5.099159 30 C 4.379335 4.391187 3.847978 4.419978 4.640407 31 C 3.689190 3.108519 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212158 6.616901 7.616003 33 H 1.081251 2.861440 3.567827 4.866347 5.897130 34 H 4.331514 2.644312 1.922165 2.491939 3.088019 35 H 4.919495 2.741596 2.168124 1.093890 2.155003 36 H 8.121473 5.739903 5.873735 4.948482 5.670686 37 H 8.602644 6.557117 6.819668 6.309587 7.042946 38 H 10.072261 8.348263 8.559033 8.273619 8.858618 39 H 8.581164 7.288091 6.941287 7.071721 7.207638 40 H 6.804930 5.139602 4.623203 4.606746 4.782818 41 H 3.967113 3.815767 2.721549 3.861044 3.816139 42 H 5.525354 6.125503 5.433292 6.173158 6.064323 43 H 5.038025 5.072264 4.697019 5.094319 5.353673 44 H 2.734470 1.091648 2.187360 2.820472 4.229288 45 H 3.303461 1.091639 2.176962 2.726910 4.170088 46 H 6.042063 4.213963 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765641 27 C 4.871232 7.236133 6.556593 10.540035 7.376695 28 C 6.125651 8.527965 7.909055 11.876578 8.756629 29 C 6.573432 8.982761 8.551636 12.922255 9.550057 30 C 5.866975 8.208795 7.960306 12.737008 9.094013 31 C 4.524782 6.846639 6.606908 11.493845 7.764300 32 H 6.732513 7.888355 6.999157 8.828264 7.084296 33 H 5.726785 7.628270 7.211459 11.266656 8.067326 34 H 2.451106 4.200380 3.185383 7.108881 3.792865 35 H 2.118398 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826414 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407098 39 H 6.181801 5.880666 4.631872 2.674021 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280207 9.778168 6.913798 42 H 7.638218 10.049853 9.628575 13.940962 10.620975 43 H 6.510788 8.766358 8.659654 13.628461 9.868001 44 H 3.388298 5.143696 5.011400 9.887130 6.131576 45 H 2.546024 3.913074 3.528333 8.131802 4.476684 46 H 2.764295 4.797991 4.187318 8.566609 5.081692 47 H 2.690424 4.481705 4.391623 9.421612 5.574944 48 H 3.434131 5.704595 5.400960 10.235583 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037582 9.080589 9.038035 7.930077 6.717738 27 C 8.707714 9.617740 9.376167 8.155219 7.068204 28 C 10.090583 11.001329 10.736288 9.493960 8.430770 29 C 10.847238 11.857685 11.719390 10.532010 9.387531 30 C 10.325611 11.435604 11.459813 10.366943 9.134070 31 C 8.970758 10.104152 10.188847 9.147722 7.883566 32 H 7.856320 8.302366 8.032866 7.270438 6.765288 33 H 9.090382 10.050038 10.099614 9.188425 8.134034 34 H 5.120935 6.012335 5.856929 4.738849 3.549847 35 H 6.800441 8.070155 8.399507 7.541866 6.166787 36 H 2.929415 4.249299 5.271600 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262525 9.057893 8.684978 7.412185 6.426469 42 H 11.924938 12.924531 12.757692 11.549922 10.427128 43 H 11.052787 12.215026 12.322642 11.275981 10.010512 44 H 7.097326 8.255498 8.567670 7.788512 6.551811 45 H 5.418666 6.521375 6.821673 6.100883 4.908265 46 H 6.437716 7.422973 7.300830 6.143220 4.914335 47 H 6.771952 7.925528 8.078726 7.113217 5.803294 48 H 7.827888 8.929390 8.929056 7.816107 6.534947 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638964 6.474511 7.246089 7.254671 33 H 3.121894 3.604833 4.014653 4.035527 3.598856 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036915 4.993997 5.048542 4.095293 36 H 7.295110 8.312033 9.598531 10.022268 9.203338 37 H 8.338196 9.149150 10.518433 11.160967 10.515000 38 H 10.059360 10.641787 12.027377 12.854180 12.386060 39 H 8.155182 8.195983 9.481328 10.612279 10.588821 40 H 5.897019 6.131509 7.471965 8.478070 8.316538 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974614 4.910840 4.965855 4.034610 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320587 3.653294 4.737912 5.443989 5.226286 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188238 3.928231 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109045 4.159219 0.000000 34 H 4.433170 4.951917 4.910499 0.000000 35 H 2.824018 7.117039 4.795809 3.492953 0.000000 36 H 7.843564 8.688668 8.556256 5.241773 5.201964 37 H 9.137459 8.315024 9.275378 5.649681 6.813016 38 H 11.038925 9.057713 10.895982 7.036232 8.940046 39 H 9.446170 7.324293 9.455435 5.024271 8.080827 40 H 7.124837 6.403611 7.536380 2.762112 5.623173 41 H 3.368415 5.283112 4.149042 3.165932 4.518271 42 H 3.389596 8.032554 4.802515 6.928984 6.056086 43 H 2.135099 8.047860 4.126003 6.554353 4.566534 44 H 2.794038 5.150832 2.702169 3.633598 2.572182 45 H 4.099028 4.582082 3.798090 2.546474 3.019070 46 H 4.247933 7.379907 6.214290 2.662282 3.061599 47 H 4.429265 8.570764 6.827306 3.900318 2.516913 48 H 3.068388 7.874458 5.718105 3.756727 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309174 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298186 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956860 2.475171 0.000000 41 H 8.213062 8.815007 10.103607 7.350930 5.444958 42 H 11.085362 12.244277 13.926212 11.589066 9.497637 43 H 9.711221 11.158546 13.134037 11.550466 9.235062 44 H 6.035326 7.109053 9.065059 8.302781 6.105003 45 H 4.819060 5.519127 7.341681 6.673137 4.592471 46 H 5.809597 6.874470 8.449170 6.369735 4.033447 47 H 5.372401 6.959703 8.856055 7.531670 5.145056 48 H 6.701141 8.108013 9.919669 8.081802 5.695759 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965282 4.514080 0.000000 45 H 4.563387 7.190071 6.074722 1.773867 0.000000 46 H 3.492371 6.400432 6.061852 4.762901 4.395574 47 H 4.894385 6.878346 5.989842 4.918712 4.817701 48 H 3.550518 5.137170 4.551641 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212276443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3541. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3541. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3321 1963. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000045 -0.000001139 -0.000000722 2 9 -0.000000125 -0.000000167 -0.000000176 3 9 0.000000872 0.000001408 0.000000618 4 8 0.000000220 0.000000446 0.000000020 5 7 -0.000000483 0.000000092 0.000000441 6 7 -0.000000715 0.000000269 0.000001002 7 7 -0.000000838 0.000000371 0.000000838 8 7 0.000000198 -0.000000379 -0.000000497 9 7 -0.000000295 -0.000000087 0.000000044 10 6 -0.000001172 0.000000928 0.000001065 11 6 -0.000000651 0.000000992 0.000000996 12 6 -0.000000376 -0.000000070 0.000000217 13 6 0.000000163 -0.000000014 0.000000072 14 6 0.000000289 -0.000000371 -0.000000382 15 6 0.000000767 -0.000000141 -0.000000591 16 6 0.000000018 -0.000000406 -0.000000432 17 6 -0.000000334 -0.000000998 -0.000000715 18 6 -0.000000233 -0.000000645 -0.000000462 19 6 -0.000000407 -0.000000057 -0.000000207 20 6 -0.000000156 -0.000000548 -0.000000339 21 6 -0.000000363 -0.000000881 -0.000000225 22 6 -0.000000333 -0.000000778 -0.000000413 23 6 -0.000000147 -0.000000359 -0.000000042 24 6 0.000000105 -0.000000052 0.000000174 25 6 0.000000231 -0.000000191 -0.000000231 26 6 0.000000370 0.000000343 0.000000130 27 6 0.000000562 0.000000753 0.000000277 28 6 0.000000750 0.000000979 0.000000291 29 6 0.000000608 0.000000810 0.000000366 30 6 0.000000392 0.000000416 0.000000093 31 6 0.000000248 0.000000218 -0.000000100 32 1 -0.000001056 0.000000812 0.000001271 33 1 -0.000000664 0.000000440 0.000000731 34 1 0.000000102 0.000000160 0.000000113 35 1 0.000000178 -0.000000484 -0.000000446 36 1 -0.000000367 -0.000001342 -0.000000891 37 1 -0.000000632 -0.000001156 -0.000000571 38 1 -0.000000689 -0.000000933 -0.000000430 39 1 0.000000254 0.000000310 0.000000041 40 1 0.000000334 0.000000085 -0.000000184 41 1 0.000000598 0.000000889 0.000000400 42 1 0.000000761 0.000001008 0.000000387 43 1 0.000000308 0.000000270 0.000000035 44 1 -0.000000517 -0.000000243 0.000000162 45 1 -0.000000539 -0.000000246 0.000000153 46 1 0.000000937 0.000000074 -0.000000473 47 1 0.000000936 -0.000000399 -0.000000866 48 1 0.000000939 0.000000012 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001408 RMS 0.000000567 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 0.000000069 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= 3.59D-11 DEPred=-1.14D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-8.15344428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.384477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972966 6.685678 2 9 0 -2.018489 10.802734 2.800186 3 9 0 2.366571 9.395203 -0.054847 4 8 0 1.083372 8.432579 4.455567 5 7 0 1.115340 11.190447 5.099049 6 7 0 2.097020 10.918153 5.982103 7 7 0 2.730073 12.575620 4.579117 8 7 0 -0.484685 7.382130 6.489052 9 7 0 3.758519 4.215875 11.982157 10 6 0 3.039222 11.773526 5.629289 11 6 0 1.511167 12.175273 4.271188 12 6 0 -0.112701 10.433351 5.106643 13 6 0 -0.057035 9.194297 4.172752 14 6 0 -1.349044 8.335062 4.371643 15 6 0 -1.352187 7.108874 3.451830 16 6 0 -1.469128 7.889818 5.802135 17 6 0 -2.181899 7.279901 8.045557 18 6 0 -0.861544 7.036551 7.767934 19 6 0 2.977807 4.698297 11.269390 20 6 0 0.125554 6.445502 8.681326 21 6 0 -0.111921 6.374138 10.061043 22 6 0 0.817363 5.800534 10.912224 23 6 0 2.015286 5.290119 10.393830 24 6 0 2.267884 5.364771 9.018335 25 6 0 1.329345 5.937692 8.175097 26 6 0 0.056483 9.651384 2.723854 27 6 0 1.173926 9.306741 1.963452 28 6 0 1.281478 9.742293 0.651785 29 6 0 0.308409 10.522346 0.047121 30 6 0 -0.810994 10.873871 0.793769 31 6 0 -0.916156 10.437340 2.103752 32 1 0 3.982976 11.823848 6.155264 33 1 0 0.886164 12.564608 3.479421 34 1 0 0.931532 8.013625 5.323170 35 1 0 -2.212462 8.963240 4.133954 36 1 0 -2.731952 7.071855 8.951964 37 1 0 -1.024058 6.787020 10.479753 38 1 0 0.627604 5.751929 11.979086 39 1 0 3.196240 4.971248 8.618320 40 1 0 1.519982 5.990429 7.109051 41 1 0 1.954606 8.701573 2.407152 42 1 0 0.428276 10.844584 -0.981052 43 1 0 -1.604693 11.481728 0.373487 44 1 0 -0.937374 11.088963 4.820665 45 1 0 -0.265805 10.108336 6.137468 46 1 0 -0.463421 6.500626 3.634180 47 1 0 -2.239531 6.496792 3.633188 48 1 0 -1.354700 7.415222 2.402882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898411 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641969 4.240220 4.787178 0.000000 5 N 5.430698 3.905890 5.599207 2.832125 0.000000 6 N 5.895811 5.203396 6.231917 3.088021 1.348193 7 N 7.617034 5.371831 5.632123 4.460010 2.190068 8 N 2.554161 5.259355 7.416517 2.774402 4.358379 9 N 9.345096 12.691301 13.177724 9.032528 10.149297 10 C 7.181381 5.875943 6.198248 4.045356 2.079052 11 C 6.595180 4.062780 5.212972 3.771574 1.346074 12 C 4.082167 3.014666 5.819408 2.420244 1.442685 13 C 4.030383 2.884148 4.877173 1.400259 2.493412 14 C 2.843727 3.001173 5.875670 2.435815 3.841293 15 C 3.714190 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218836 7.161216 2.936510 4.250642 17 C 1.714008 6.320678 9.527833 4.987854 5.903056 18 C 2.541483 6.340440 8.785207 4.086975 5.318446 19 C 8.186119 11.573872 12.274887 7.997620 9.148218 20 C 3.980877 7.626940 9.489131 4.766858 6.027180 21 C 4.697981 8.715934 10.844398 6.089932 7.023132 22 C 6.071661 9.943300 11.644670 6.977596 7.933030 23 C 6.761600 10.213897 11.231650 6.782808 7.978627 24 C 6.292324 9.306439 9.928582 5.624355 7.115312 25 C 4.977394 7.985381 8.986779 4.485518 6.090921 26 C 5.255762 2.374225 3.622611 2.353468 3.021828 27 C 6.417354 3.623484 2.346008 2.642536 3.658381 28 C 7.585750 4.077983 1.340607 4.027823 4.680054 29 C 7.827127 3.615583 2.348804 4.939847 5.159406 30 C 6.910551 2.342822 3.606040 4.791376 4.727199 31 C 5.590327 1.354131 4.064713 3.680789 3.696749 32 H 7.958659 6.951029 6.861236 4.774661 3.120917 33 H 6.794845 3.464473 4.972703 4.250343 2.136359 34 H 4.125039 4.779875 5.735081 0.975353 3.190018 35 H 2.837853 2.280417 6.220948 3.353738 4.118996 36 H 2.449669 7.229998 10.607334 6.051930 6.827109 37 H 4.422243 8.722992 11.369994 6.590898 7.274557 38 H 6.770291 10.805769 12.693029 7.999809 8.783523 39 H 7.118048 9.749375 9.771568 5.811500 7.442705 40 H 4.918930 7.365146 7.976881 3.632589 5.589637 41 H 6.558010 4.511634 2.590806 2.242189 3.761007 42 H 8.861005 4.504017 2.591437 5.983623 6.128564 43 H 7.348255 2.553650 4.506439 5.760762 5.460252 44 H 4.157634 2.309345 6.128254 3.357542 2.073990 45 H 3.482616 3.832954 6.766293 2.730794 2.038834 46 H 4.209657 4.649937 5.476892 2.607621 5.160693 47 H 3.466759 4.391342 6.574082 3.932589 5.952672 48 H 4.608266 3.474724 4.879407 3.345552 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407454 6.399599 0.000000 9 N 9.147773 11.213744 7.629165 0.000000 10 C 1.320563 1.357126 5.695742 9.899213 0.000000 11 C 2.202454 1.319406 5.645934 11.307593 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299300 4.400733 2.971882 10.016484 4.284942 14 C 4.597966 5.887663 2.477623 10.048623 5.715032 15 C 5.727994 6.915269 3.170480 10.356410 6.766445 16 C 4.681945 6.409822 1.303353 8.889253 5.953007 17 C 5.983633 8.011762 2.305145 7.757167 7.300077 18 C 5.197030 7.331409 1.377311 6.860092 6.498362 19 C 8.210834 10.337956 6.484091 1.162016 9.048390 20 C 5.583645 7.822404 2.460840 5.391210 6.796487 21 C 6.493477 8.751390 3.730164 4.830019 7.663128 22 C 7.220363 9.469346 4.874549 3.508034 8.277844 23 C 7.151558 9.348815 5.086616 2.591456 8.110725 24 C 6.331505 8.480367 4.247781 3.510868 7.290592 25 C 5.495775 7.678230 2.867029 4.833140 6.592555 26 C 4.047799 4.375071 4.429344 11.356319 4.673518 27 C 4.426997 4.466416 5.190007 11.531326 4.796115 28 C 5.519062 5.054711 6.539372 12.847349 5.656069 29 C 6.211264 5.533478 7.210301 13.932693 6.339038 30 C 5.947883 5.455636 6.688421 13.798165 6.246263 31 C 4.934776 4.898435 5.362026 12.575456 5.464414 32 H 2.099309 2.149225 6.308745 9.585630 1.081598 33 H 3.231161 2.146963 6.147778 12.257580 3.143788 34 H 3.198255 4.959856 1.940035 8.170487 4.321218 35 H 5.080253 6.138088 3.321386 10.944605 6.141167 36 H 6.850770 8.902076 3.348495 7.711349 8.151830 37 H 6.858297 9.078486 4.070721 5.633919 8.056208 38 H 8.050643 10.283126 5.833971 3.487420 9.077194 39 H 6.597242 8.623164 4.888287 3.493157 7.431685 40 H 5.087774 7.157488 2.517920 5.648650 6.159708 41 H 4.208774 4.508550 4.934873 10.726430 4.582080 42 H 7.160701 6.261808 8.283993 14.935698 7.167746 43 H 6.743654 6.137925 7.447231 14.707749 7.019583 44 H 3.253561 3.964678 4.090116 10.980788 4.115315 45 H 2.502575 4.182253 2.757484 9.223702 3.735547 46 H 5.619888 6.927978 2.987942 9.629828 6.637202 47 H 6.623556 7.908470 3.466881 10.530169 7.726162 48 H 6.082410 6.931889 4.177894 11.320041 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789376 2.543931 1.564330 0.000000 15 C 5.876950 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520033 1.502987 2.479412 17 C 7.200643 4.781531 4.814413 3.912116 4.671188 18 C 6.653079 4.379667 4.269477 3.668593 4.344504 19 C 10.345580 8.967805 8.932331 8.917768 9.256023 20 C 7.362033 5.360790 5.283603 4.931353 5.474615 21 C 8.355238 6.404942 6.529034 6.143693 6.764599 22 C 9.231578 7.485505 7.596229 7.341413 7.878844 23 C 9.227472 7.676947 7.631444 7.540366 7.927112 24 C 8.336124 6.830741 6.599257 6.595190 6.865332 25 C 7.360774 5.630796 5.342874 5.233299 5.556216 26 C 3.298540 2.513519 1.523522 2.534446 2.996441 27 C 3.697006 3.578311 2.531584 3.620625 3.664306 28 C 4.367176 4.718798 3.806458 4.768363 4.659543 29 C 4.692711 5.077797 4.349494 5.121802 5.099159 30 C 4.379329 4.391190 3.847979 4.419981 4.640407 31 C 3.689185 3.108522 2.562031 3.122546 3.617475 32 H 3.127792 4.450580 5.212157 6.616900 7.616003 33 H 1.081251 2.861440 3.567818 4.866341 5.897119 34 H 4.331508 2.644311 1.922164 2.491937 3.088019 35 H 4.919493 2.741595 2.168124 1.093890 2.155004 36 H 8.121491 5.739915 5.873740 4.948482 5.670679 37 H 8.602728 6.557180 6.819705 6.309600 7.042937 38 H 10.072325 8.348307 8.559058 8.273626 8.858609 39 H 8.581084 7.288040 6.941255 7.071712 7.207652 40 H 6.804840 5.139538 4.623160 4.606736 4.782838 41 H 3.967098 3.815765 2.721547 3.861044 3.816140 42 H 5.525342 6.125504 5.433292 6.173160 6.064324 43 H 5.038021 5.072268 4.697020 5.094322 5.353673 44 H 2.734474 1.091648 2.187361 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170090 46 H 6.042053 4.213962 2.776882 2.166411 1.092301 47 H 6.835197 4.710728 3.511545 2.171985 1.093121 48 H 5.861898 4.238158 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229200 0.000000 21 C 4.719915 3.027772 2.501814 3.716848 1.401822 22 C 5.975463 4.404756 3.772668 2.451532 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941112 3.761870 2.452636 2.423042 25 C 4.156104 3.761269 2.484606 3.718624 1.401161 26 C 3.860883 6.241378 5.755246 10.300163 6.765643 27 C 4.871232 7.236135 6.556593 10.540029 7.376694 28 C 6.125652 8.527967 7.909056 11.876572 8.756628 29 C 6.573434 8.982765 8.551638 12.922250 9.550058 30 C 5.866979 8.208801 7.960311 12.737006 9.094016 31 C 4.524785 6.846646 6.606913 11.493845 7.764304 32 H 6.732513 7.888367 6.999163 8.828256 7.084299 33 H 5.726784 7.628285 7.211465 11.266650 8.067329 34 H 2.451103 4.200380 3.185383 7.108879 3.792865 35 H 2.118397 4.258544 4.329309 9.800156 5.699467 36 H 3.490732 1.080471 2.213956 6.603452 2.937840 37 H 4.826423 2.740226 2.728120 4.582707 2.161615 38 H 6.864515 5.069581 4.647754 2.671565 3.407098 39 H 6.181797 5.880673 4.631872 2.674021 3.406832 40 H 3.774982 4.030348 2.683312 4.593830 2.150249 41 H 4.889460 7.136065 6.280205 9.778159 6.913794 42 H 7.638220 10.049858 9.628577 13.940956 10.620975 43 H 6.510793 8.766366 8.659660 13.628460 9.868005 44 H 3.388299 5.143706 5.011405 9.887127 6.131578 45 H 2.546028 3.913088 3.528341 8.131799 4.476688 46 H 2.764296 4.797987 4.187319 8.566614 5.081695 47 H 2.690422 4.481693 4.391618 9.421612 5.574940 48 H 3.434131 5.704590 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037601 9.080605 9.038034 7.930058 6.717718 27 C 8.707729 9.617752 9.376162 8.155198 7.068181 28 C 10.090598 11.001340 10.736283 9.493938 8.430748 29 C 10.847255 11.857699 11.719387 10.531990 9.387511 30 C 10.325631 11.435621 11.459813 10.366926 9.134053 31 C 8.970779 10.104169 10.188848 9.147706 7.883549 32 H 7.856374 8.302414 8.032861 7.270378 6.765228 33 H 9.090425 10.050074 10.099611 9.188382 8.133990 34 H 5.120952 6.012348 5.856928 4.738830 3.549823 35 H 6.800449 8.070161 8.399507 7.541860 6.166780 36 H 2.929408 4.249296 5.271606 5.283645 4.287655 37 H 1.085257 2.133311 3.389056 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262538 9.057903 8.684971 7.412160 6.426444 42 H 11.924955 12.924544 12.757689 11.549902 10.427108 43 H 11.052809 12.215044 12.322644 11.275966 10.010497 44 H 7.097359 8.255523 8.567669 7.788484 6.551780 45 H 5.418704 6.521404 6.821672 6.100851 4.908229 46 H 6.437711 7.422969 7.300835 6.143234 4.914350 47 H 6.771934 7.925512 8.078725 7.113231 5.803310 48 H 7.827885 8.929388 8.929060 7.816116 6.534957 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649028 5.638961 6.474508 7.246086 7.254670 33 H 3.121879 3.604812 4.014631 4.035508 3.598842 34 H 3.194433 3.608131 4.993255 5.875259 5.633194 35 H 2.758630 4.036918 4.994001 5.048546 4.095297 36 H 7.295115 8.312034 9.598533 10.022272 9.203345 37 H 8.338232 9.149181 10.518464 11.161001 10.515038 38 H 10.059385 10.641808 12.027398 12.854204 12.386087 39 H 8.155149 8.195945 9.481290 10.612244 10.588790 40 H 5.896980 6.131466 7.471925 8.478033 8.316504 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729653 3.974617 4.910844 4.965860 4.034616 45 H 3.459109 4.487516 5.711462 6.131351 5.425716 46 H 3.320582 3.653289 4.737907 5.443983 5.226280 47 H 4.006247 4.726047 5.640882 5.962966 5.409421 48 H 2.663622 3.188243 3.928236 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109034 4.159219 0.000000 34 H 4.433170 4.951918 4.910490 0.000000 35 H 2.824022 7.117038 4.795806 3.492950 0.000000 36 H 7.843571 8.688684 8.556274 5.241774 5.201964 37 H 9.137498 8.315120 9.275457 5.649711 6.813031 38 H 11.038953 9.057793 10.896042 7.036253 8.940055 39 H 9.446140 7.324187 9.455360 5.024239 8.080817 40 H 7.124802 6.403501 7.536296 2.762058 5.623162 41 H 3.368415 5.283108 4.149020 3.165930 4.518272 42 H 3.389596 8.032550 4.802496 6.928983 6.056091 43 H 2.135099 8.047859 4.125994 6.554353 4.566540 44 H 2.794044 5.150831 2.702176 3.633596 2.572182 45 H 4.099032 4.582078 3.798094 2.546471 3.019071 46 H 4.247928 7.379906 6.214274 2.662283 3.061599 47 H 4.429267 8.570763 6.827298 3.900315 2.516915 48 H 3.068386 7.874461 5.718093 3.756730 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309150 0.000000 38 H 4.710869 2.459146 0.000000 39 H 6.298201 4.957104 4.301407 0.000000 40 H 4.758651 4.297479 4.956860 2.475169 0.000000 41 H 8.213061 8.815034 10.103625 7.350890 5.444911 42 H 11.085366 12.244311 13.926235 11.589031 9.497600 43 H 9.711229 11.158586 13.134065 11.550436 9.235030 44 H 6.035337 7.109114 9.065101 8.302733 6.104945 45 H 4.819075 5.519196 7.341727 6.673085 4.592404 46 H 5.809593 6.874461 8.449162 6.369755 4.033475 47 H 5.372388 6.959673 8.856031 7.531695 5.145091 48 H 6.701134 8.108008 9.919664 8.081815 5.695775 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459622 5.965287 4.514086 0.000000 45 H 4.563384 7.190072 6.074727 1.773866 0.000000 46 H 3.492366 6.400426 6.061848 4.762900 4.395575 47 H 4.894385 6.878350 5.989846 4.918713 4.817703 48 H 3.550525 5.137172 4.551639 4.417715 4.731352 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724233 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212993326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000031 -0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3633 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2847 1737. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000170 -0.000000965 -0.000000867 2 9 0.000000081 -0.000000271 -0.000000114 3 9 0.000001040 0.000001347 0.000000502 4 8 0.000000232 0.000000171 0.000000348 5 7 -0.000000798 0.000000518 0.000000612 6 7 -0.000000714 0.000000490 0.000000585 7 7 -0.000001082 0.000001227 0.000001539 8 7 0.000000042 -0.000000369 -0.000000200 9 7 -0.000000182 -0.000000106 0.000000120 10 6 -0.000000533 0.000000373 0.000000975 11 6 -0.000000689 -0.000000044 0.000000559 12 6 -0.000000535 -0.000000100 0.000000200 13 6 0.000000035 0.000000254 -0.000000029 14 6 0.000000285 -0.000000138 -0.000000380 15 6 0.000000856 -0.000000134 -0.000000574 16 6 0.000000121 -0.000000656 -0.000000562 17 6 -0.000000146 -0.000001131 -0.000000740 18 6 -0.000000001 -0.000000695 -0.000000481 19 6 -0.000000124 -0.000000324 0.000000110 20 6 -0.000000113 -0.000000554 -0.000000353 21 6 -0.000000499 -0.000000742 -0.000000647 22 6 -0.000000525 -0.000000660 -0.000000223 23 6 -0.000000217 -0.000000272 -0.000000200 24 6 0.000000028 -0.000000000 -0.000000322 25 6 0.000000002 -0.000000147 -0.000000140 26 6 0.000000195 0.000000376 0.000000086 27 6 0.000000519 0.000000758 0.000000305 28 6 0.000000634 0.000000980 0.000000540 29 6 0.000000646 0.000000852 0.000000214 30 6 0.000000381 0.000000404 0.000000110 31 6 0.000000165 0.000000122 0.000000213 32 1 -0.000000982 0.000000896 0.000001311 33 1 -0.000000609 0.000000435 0.000000747 34 1 0.000000268 0.000000230 -0.000000070 35 1 0.000000139 -0.000000468 -0.000000514 36 1 -0.000000328 -0.000001360 -0.000000855 37 1 -0.000000597 -0.000001092 -0.000000552 38 1 -0.000000646 -0.000000909 -0.000000284 39 1 0.000000275 0.000000238 0.000000085 40 1 0.000000281 0.000000055 -0.000000093 41 1 0.000000607 0.000000912 0.000000332 42 1 0.000000759 0.000001013 0.000000363 43 1 0.000000293 0.000000271 0.000000049 44 1 -0.000000552 -0.000000226 0.000000046 45 1 -0.000000605 -0.000000266 0.000000092 46 1 0.000000900 0.000000061 -0.000000486 47 1 0.000000906 -0.000000391 -0.000000846 48 1 0.000000955 0.000000036 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001539 RMS 0.000000568 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 0.000000075 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= -2.14D-11 DEPred=-2.38D-11 R= 8.96D-01 Trust test= 8.96D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-9.36621396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91967 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 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D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.406449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972964 6.685672 2 9 0 -2.018490 10.802727 2.800190 3 9 0 2.366574 9.395218 -0.054848 4 8 0 1.083377 8.432579 4.455565 5 7 0 1.115332 11.190448 5.099054 6 7 0 2.097016 10.918149 5.982102 7 7 0 2.730053 12.575643 4.579140 8 7 0 -0.484682 7.382121 6.489046 9 7 0 3.758513 4.215870 11.982160 10 6 0 3.039211 11.773535 5.629299 11 6 0 1.511151 12.175286 4.271204 12 6 0 -0.112706 10.433346 5.106643 13 6 0 -0.057032 9.194294 4.172750 14 6 0 -1.349038 8.335054 4.371637 15 6 0 -1.352173 7.108866 3.451823 16 6 0 -1.469124 7.889809 5.802128 17 6 0 -2.181894 7.279901 8.045552 18 6 0 -0.861540 7.036548 7.767929 19 6 0 2.977801 4.698292 11.269392 20 6 0 0.125556 6.445500 8.681323 21 6 0 -0.111896 6.374191 10.061046 22 6 0 0.817385 5.800586 10.912230 23 6 0 2.015282 5.290115 10.393831 24 6 0 2.267858 5.364714 9.018327 25 6 0 1.329322 5.937637 8.175088 26 6 0 0.056486 9.651384 2.723854 27 6 0 1.173930 9.306747 1.963451 28 6 0 1.281480 9.742303 0.651785 29 6 0 0.308408 10.522354 0.047122 30 6 0 -0.810996 10.873872 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982965 11.823859 6.155275 33 1 0 0.886145 12.564625 3.479443 34 1 0 0.931540 8.013624 5.323168 35 1 0 -2.212459 8.963228 4.133945 36 1 0 -2.731946 7.071856 8.951961 37 1 0 -1.024012 6.787118 10.479758 38 1 0 0.627646 5.752023 11.979097 39 1 0 3.196195 4.971149 8.618309 40 1 0 1.519940 5.990334 7.109037 41 1 0 1.954613 8.701581 2.407149 42 1 0 0.428273 10.844593 -0.981050 43 1 0 -1.604697 11.481727 0.373492 44 1 0 -0.937380 11.088955 4.820662 45 1 0 -0.265814 10.108330 6.137467 46 1 0 -0.463408 6.500619 3.634178 47 1 0 -2.239518 6.496784 3.633175 48 1 0 -1.354679 7.415215 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430686 3.905886 5.599211 2.832126 0.000000 6 N 5.895802 5.203391 6.231914 3.088015 1.348193 7 N 7.617022 5.371829 5.632146 4.460021 2.190068 8 N 2.554162 5.259351 7.416519 2.774403 4.358380 9 N 9.345095 12.691297 13.177735 9.032531 10.149300 10 C 7.181370 5.875940 6.198254 4.045358 2.079053 11 C 6.595167 4.062778 5.212988 3.771582 1.346074 12 C 4.082156 3.014661 5.819409 2.420245 1.442685 13 C 4.030378 2.884145 4.877173 1.400260 2.493413 14 C 2.843727 3.001170 5.875669 2.435816 3.841293 15 C 3.714197 3.809621 5.599395 2.948155 5.045915 16 C 1.736539 4.218830 7.161215 2.936511 4.250641 17 C 1.714008 6.320667 9.527833 4.987852 5.903044 18 C 2.541483 6.340431 8.785208 4.086974 5.318440 19 C 8.186117 11.573868 12.274898 7.997623 9.148221 20 C 3.980877 7.626932 9.489135 4.766858 6.027176 21 C 4.697982 8.715909 10.844387 6.089915 7.023090 22 C 6.071661 9.943279 11.644662 6.977583 7.932995 23 C 6.761598 10.213892 11.231658 6.782811 7.978628 24 C 6.292321 9.306449 9.928606 5.624375 7.115350 25 C 4.977391 7.985392 8.986802 4.485541 6.090961 26 C 5.255757 2.374225 3.622611 2.353468 3.021828 27 C 6.417351 3.623484 2.346008 2.642538 3.658384 28 C 7.585746 4.077983 1.340607 4.027824 4.680057 29 C 7.827120 3.615584 2.348804 4.939848 5.159408 30 C 6.910542 2.342822 3.606040 4.791376 4.727199 31 C 5.590318 1.354131 4.064713 3.680789 3.696747 32 H 7.958649 6.951026 6.861242 4.774662 3.120918 33 H 6.794831 3.464473 4.972728 4.250355 2.136359 34 H 4.125041 4.779873 5.735083 0.975353 3.190018 35 H 2.837852 2.280413 6.220944 3.353738 4.118997 36 H 2.449670 7.229986 10.607333 6.051928 6.827096 37 H 4.422244 8.722950 11.369968 6.590867 7.274482 38 H 6.770292 10.805738 12.693012 7.999787 8.783467 39 H 7.118045 9.749398 9.771607 5.811535 7.442771 40 H 4.918925 7.365173 7.976921 3.632638 5.589716 41 H 6.558010 4.511634 2.590806 2.242191 3.761011 42 H 8.860998 4.504018 2.591438 5.983624 6.128566 43 H 7.348244 2.553651 4.506439 5.760762 5.460251 44 H 4.157623 2.309336 6.128250 3.357542 2.073989 45 H 3.482602 3.832946 6.766296 2.730797 2.038835 46 H 4.209661 4.649941 5.476898 2.607622 5.160696 47 H 3.466770 4.391340 6.574079 3.932589 5.952672 48 H 4.608273 3.474729 4.879399 3.345547 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407454 6.399604 0.000000 9 N 9.147777 11.213753 7.629165 0.000000 10 C 1.320563 1.357126 5.695744 9.899219 0.000000 11 C 2.202454 1.319406 5.645937 11.307599 2.083457 12 C 2.425765 3.598468 3.370367 10.045700 3.464659 13 C 3.299296 4.400740 2.971882 10.016485 4.284943 14 C 4.597963 5.887668 2.477622 10.048623 5.715033 15 C 5.727988 6.915277 3.170478 10.356408 6.766446 16 C 4.681943 6.409823 1.303353 8.889253 5.953007 17 C 5.983623 8.011749 2.305145 7.757165 7.300066 18 C 5.197024 7.331404 1.377311 6.860092 6.498357 19 C 8.210836 10.337964 6.484091 1.162016 9.048396 20 C 5.583641 7.822402 2.460840 5.391210 6.796484 21 C 6.493430 8.751342 3.730159 4.830020 7.663079 22 C 7.220324 9.469305 4.874545 3.508034 8.277801 23 C 7.151559 9.348820 5.086615 2.591456 8.110728 24 C 6.331548 8.480419 4.247785 3.510869 7.290644 25 C 5.495821 7.678282 2.867034 4.833140 6.592607 26 C 4.047794 4.375081 4.429344 11.356322 4.673519 27 C 4.426993 4.466434 5.190009 11.531333 4.796119 28 C 5.519058 5.054731 6.539373 12.847356 5.656074 29 C 6.211261 5.533493 7.210300 13.932699 6.339041 30 C 5.947879 5.455645 6.688419 13.798168 6.246264 31 C 4.934771 4.898441 5.362024 12.575456 5.464414 32 H 2.099310 2.149225 6.308748 9.585639 1.081598 33 H 3.231160 2.146963 6.147782 12.257586 3.143788 34 H 3.198249 4.959863 1.940039 8.170489 4.321218 35 H 5.080253 6.138091 3.321387 10.944605 6.141168 36 H 6.850760 8.902060 3.348495 7.711344 8.151817 37 H 6.858217 9.078398 4.070711 5.633921 8.056121 38 H 8.050581 10.283057 5.833965 3.487421 9.077124 39 H 6.597318 8.623254 4.888293 3.493156 7.431775 40 H 5.087864 7.157587 2.517930 5.648651 6.159807 41 H 4.208770 4.508571 4.934877 10.726439 4.582085 42 H 7.160698 6.261824 8.283992 14.935705 7.167750 43 H 6.743650 6.137931 7.447228 14.707750 7.019584 44 H 3.253564 3.964674 4.090117 10.980791 4.115316 45 H 2.502581 4.182252 2.757485 9.223705 3.735550 46 H 5.619884 6.927991 2.987937 9.629824 6.637205 47 H 6.623553 7.908477 3.466881 10.530170 7.726163 48 H 6.082401 6.931896 4.177891 11.320037 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789379 2.543930 1.564330 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200631 4.781521 4.814409 3.912116 4.671193 18 C 6.653073 4.379661 4.269475 3.668593 4.344505 19 C 10.345585 8.967806 8.932333 8.917769 9.256021 20 C 7.362030 5.360786 5.283601 4.931353 5.474615 21 C 8.355194 6.404909 6.529014 6.143687 6.764604 22 C 9.231541 7.485478 7.596213 7.341408 7.878848 23 C 9.227474 7.676947 7.631444 7.540366 7.927110 24 C 8.336167 6.830768 6.599274 6.595195 6.865323 25 C 7.360818 5.630826 5.342893 5.233304 5.556207 26 C 3.298548 2.513518 1.523521 2.534445 2.996441 27 C 3.697020 3.578312 2.531584 3.620624 3.664305 28 C 4.367190 4.718798 3.806458 4.768361 4.659542 29 C 4.692722 5.077796 4.349493 5.121800 5.099158 30 C 4.379335 4.391187 3.847978 4.419978 4.640407 31 C 3.689190 3.108519 2.562030 3.122543 3.617475 32 H 3.127793 4.450582 5.212158 6.616901 7.616003 33 H 1.081251 2.861440 3.567827 4.866347 5.897129 34 H 4.331513 2.644312 1.922165 2.491940 3.088019 35 H 4.919495 2.741596 2.168124 1.093890 2.155003 36 H 8.121475 5.739904 5.873736 4.948482 5.670685 37 H 8.602648 6.557120 6.819670 6.309587 7.042945 38 H 10.072264 8.348265 8.559034 8.273619 8.858617 39 H 8.581159 7.288088 6.941285 7.071720 7.207639 40 H 6.804925 5.139598 4.623201 4.606746 4.782819 41 H 3.967113 3.815768 2.721549 3.861044 3.816139 42 H 5.525354 6.125503 5.433292 6.173158 6.064322 43 H 5.038025 5.072264 4.697019 5.094319 5.353672 44 H 2.734470 1.091648 2.187360 2.820472 4.229288 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042063 4.213963 2.776885 2.166411 1.092301 47 H 6.835202 4.710727 3.511545 2.171984 1.093121 48 H 5.861903 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860881 6.241374 5.755244 10.300166 6.765641 27 C 4.871232 7.236133 6.556593 10.540036 7.376696 28 C 6.125650 8.527965 7.909055 11.876579 8.756629 29 C 6.573432 8.982760 8.551636 12.922255 9.550058 30 C 5.866975 8.208794 7.960306 12.737008 9.094013 31 C 4.524782 6.846639 6.606908 11.493845 7.764300 32 H 6.732513 7.888357 6.999159 8.828264 7.084297 33 H 5.726785 7.628272 7.211460 11.266656 8.067326 34 H 2.451106 4.200381 3.185384 7.108881 3.792866 35 H 2.118398 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826414 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181800 5.880666 4.631872 2.674021 3.406832 40 H 3.774986 4.030338 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778168 6.913799 42 H 7.638218 10.049853 9.628575 13.940962 10.620975 43 H 6.510787 8.766357 8.659654 13.628460 9.868001 44 H 3.388298 5.143698 5.011401 9.887130 6.131576 45 H 2.546025 3.913075 3.528334 8.131801 4.476684 46 H 2.764294 4.797990 4.187317 8.566609 5.081692 47 H 2.690424 4.481704 4.391623 9.421613 5.574944 48 H 3.434131 5.704594 5.400960 10.235583 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038035 7.930076 6.717737 27 C 8.707715 9.617741 9.376167 8.155219 7.068203 28 C 10.090584 11.001330 10.736289 9.493959 8.430769 29 C 10.847239 11.857686 11.719390 10.532009 9.387531 30 C 10.325611 11.435604 11.459813 10.366942 9.134069 31 C 8.970758 10.104152 10.188847 9.147720 7.883564 32 H 7.856324 8.302369 8.032866 7.270434 6.765285 33 H 9.090384 10.050039 10.099614 9.188422 8.134032 34 H 5.120937 6.012336 5.856929 4.738848 3.549846 35 H 6.800441 8.070155 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262527 9.057895 8.684979 7.412185 6.426469 42 H 11.924939 12.924532 12.757693 11.549922 10.427127 43 H 11.052787 12.215026 12.322642 11.275980 10.010511 44 H 7.097328 8.255499 8.567670 7.788510 6.551809 45 H 5.418668 6.521376 6.821673 6.100881 4.908263 46 H 6.437716 7.422973 7.300831 6.143221 4.914336 47 H 6.771952 7.925528 8.078727 7.113219 5.803296 48 H 7.827888 8.929390 8.929057 7.816107 6.534948 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395104 1.384801 32 H 5.649029 5.638964 6.474512 7.246090 7.254671 33 H 3.121894 3.604833 4.014653 4.035527 3.598856 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295110 8.312033 9.598531 10.022267 9.203337 37 H 8.338198 9.149151 10.518435 11.160968 10.515001 38 H 10.059361 10.641788 12.027378 12.854181 12.386061 39 H 8.155181 8.195981 9.481327 10.612278 10.588820 40 H 5.897017 6.131507 7.471964 8.478069 8.316536 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974614 4.910840 4.965854 4.034610 45 H 3.459108 4.487517 5.711462 6.131349 5.425712 46 H 3.320587 3.653295 4.737913 5.443989 5.226286 47 H 4.006245 4.726045 5.640878 5.962961 5.409416 48 H 2.663619 3.188237 3.928230 4.239073 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506815 0.000000 33 H 3.109045 4.159219 0.000000 34 H 4.433170 4.951917 4.910499 0.000000 35 H 2.824018 7.117040 4.795809 3.492954 0.000000 36 H 7.843564 8.688671 8.556258 5.241774 5.201964 37 H 9.137460 8.315030 9.275382 5.649683 6.813017 38 H 11.038926 9.057718 10.895985 7.036233 8.940046 39 H 9.446168 7.324287 9.455431 5.024269 8.080826 40 H 7.124835 6.403605 7.536376 2.762109 5.623173 41 H 3.368415 5.283112 4.149042 3.165932 4.518271 42 H 3.389596 8.032554 4.802515 6.928984 6.056086 43 H 2.135099 8.047859 4.126003 6.554353 4.566533 44 H 2.794037 5.150832 2.702168 3.633598 2.572182 45 H 4.099028 4.582082 3.798090 2.546474 3.019070 46 H 4.247933 7.379908 6.214291 2.662283 3.061599 47 H 4.429264 8.570764 6.827305 3.900319 2.516913 48 H 3.068387 7.874457 5.718104 3.756727 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309173 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815009 10.103609 7.350929 5.444956 42 H 11.085361 12.244278 13.926213 11.589065 9.497635 43 H 9.711220 11.158547 13.134037 11.550464 9.235060 44 H 6.035328 7.109056 9.065061 8.302778 6.105000 45 H 4.819062 5.519131 7.341683 6.673134 4.592467 46 H 5.809595 6.874469 8.449170 6.369736 4.033448 47 H 5.372400 6.959701 8.856055 7.531673 5.145059 48 H 6.701140 8.108013 9.919669 8.081802 5.695760 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965281 4.514079 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492371 6.400432 6.061853 4.762901 4.395575 47 H 4.894384 6.878344 5.989841 4.918712 4.817701 48 H 3.550517 5.137169 4.551640 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212467547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000029 0.000007 -0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001145 -0.000000705 2 9 -0.000000216 -0.000000128 -0.000000152 3 9 0.000000832 0.000001419 0.000000648 4 8 0.000000206 0.000000489 -0.000000014 5 7 -0.000000386 -0.000000175 0.000000530 6 7 -0.000000781 0.000000375 0.000000953 7 7 -0.000000602 0.000000269 0.000000680 8 7 0.000000059 -0.000000335 -0.000000545 9 7 -0.000000437 -0.000000008 -0.000000078 10 6 -0.000001327 0.000000958 0.000001144 11 6 -0.000000752 0.000001186 0.000001156 12 6 -0.000000310 -0.000000057 0.000000213 13 6 0.000000154 -0.000000078 0.000000108 14 6 0.000000285 -0.000000402 -0.000000386 15 6 0.000000760 -0.000000142 -0.000000580 16 6 0.000000249 -0.000000476 -0.000000294 17 6 -0.000000360 -0.000000993 -0.000000651 18 6 -0.000000196 -0.000000582 -0.000000697 19 6 0.000000005 -0.000000293 0.000000146 20 6 -0.000000223 -0.000000540 -0.000000292 21 6 -0.000000338 -0.000000908 -0.000000147 22 6 -0.000000506 -0.000000700 -0.000000390 23 6 -0.000000325 -0.000000270 -0.000000108 24 6 0.000000166 -0.000000059 0.000000040 25 6 0.000000226 -0.000000159 -0.000000334 26 6 0.000000352 0.000000330 0.000000190 27 6 0.000000600 0.000000744 0.000000244 28 6 0.000000758 0.000001014 0.000000196 29 6 0.000000590 0.000000797 0.000000423 30 6 0.000000419 0.000000412 0.000000072 31 6 0.000000316 0.000000237 -0.000000245 32 1 -0.000001059 0.000000814 0.000001249 33 1 -0.000000702 0.000000472 0.000000682 34 1 0.000000074 0.000000149 0.000000139 35 1 0.000000176 -0.000000472 -0.000000447 36 1 -0.000000392 -0.000001339 -0.000000880 37 1 -0.000000630 -0.000001168 -0.000000571 38 1 -0.000000665 -0.000000954 -0.000000416 39 1 0.000000312 0.000000288 0.000000040 40 1 0.000000351 0.000000081 -0.000000182 41 1 0.000000611 0.000000872 0.000000423 42 1 0.000000761 0.000001002 0.000000408 43 1 0.000000318 0.000000262 0.000000041 44 1 -0.000000531 -0.000000237 0.000000171 45 1 -0.000000529 -0.000000238 0.000000128 46 1 0.000000938 0.000000080 -0.000000474 47 1 0.000000936 -0.000000404 -0.000000872 48 1 0.000000935 0.000000012 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001419 RMS 0.000000576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000089 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= 7.14D-11 DEPred=-2.41D-11 R=-2.97D+00 Trust test=-2.97D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.42797846D-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= 2.41177671D-03 Quartic linear search produced a step of -0.89558. Iteration 1 RMS(Cart)= 0.00003351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 -0.00000 0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 -0.00000 0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 0.00000 1.84315 R7 2.54772 -0.00000 -0.00000 0.00000 -0.00000 2.54772 R8 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 0.00000 2.93395 R19 2.06292 -0.00000 -0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 -0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 -0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 0.00000 2.84023 R25 2.06715 -0.00000 -0.00000 0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 0.00000 2.06415 R27 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 0.00000 2.59081 R30 2.04179 0.00000 -0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 0.00000 2.77602 R32 2.70125 0.00000 -0.00000 0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 -0.00000 0.00000 2.64781 R35 2.61650 -0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64654 0.00000 -0.00000 0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 -0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 -0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 -0.00000 0.00000 1.56401 A2 1.86141 -0.00000 -0.00000 0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 -0.00000 -0.00000 0.00000 -0.00000 2.10642 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 -0.00000 0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 0.00000 2.01201 A10 2.12089 -0.00000 -0.00000 0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 -0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 -0.00000 0.00000 -0.00000 1.92850 A13 2.14578 0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 -0.00000 0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 0.00000 1.90339 A17 1.85522 0.00000 -0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 0.00000 1.92709 A19 1.91285 0.00000 -0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 -0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 0.00000 1.92806 A29 1.88479 0.00000 -0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 -0.00000 0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 0.00000 1.90432 A32 1.89005 -0.00000 -0.00000 0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 -0.00000 0.00000 1.93024 A36 1.89758 0.00000 -0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 -0.00000 0.00000 -0.00000 1.89058 A39 1.98202 0.00000 -0.00000 0.00000 -0.00000 1.98202 A40 2.13974 0.00000 -0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 0.00000 -0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 0.00000 -0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 0.00000 2.09263 A50 2.07452 -0.00000 -0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 -0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 -0.00000 0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 -0.00000 -0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 -0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 -0.00000 0.00000 2.09116 A62 2.10045 -0.00000 -0.00000 0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 -0.00000 0.00000 2.08135 A65 2.09364 0.00000 -0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 0.00000 2.14066 A68 2.04337 -0.00000 -0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 -0.00000 0.00000 2.09477 A70 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 -0.00000 0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 -0.00000 0.00000 2.07604 A74 2.13548 0.00000 -0.00000 0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 -0.00000 0.00000 2.06365 A76 2.09834 -0.00000 -0.00000 0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 -0.00000 0.00000 -0.00000 2.12120 A78 2.08210 0.00000 -0.00000 0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 -0.00000 0.00000 -0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 -0.00000 0.00000 2.08370 A82 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 -0.00000 -0.00001 0.00000 -0.00000 3.11787 D3 0.00706 0.00000 -0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 -0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87256 D7 -2.96942 -0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 -0.00000 0.00000 0.00000 0.00364 D9 3.10720 -0.00000 -0.00000 0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00001 -0.00001 0.00000 -0.00518 D11 -3.13880 0.00000 0.00000 -0.00000 0.00000 -3.13880 D12 -3.10432 0.00000 0.00001 -0.00000 0.00000 -3.10432 D13 0.04525 -0.00000 0.00000 0.00000 0.00000 0.04525 D14 -1.58356 -0.00000 -0.00001 -0.00000 -0.00001 -1.58357 D15 2.55362 -0.00000 -0.00001 -0.00000 -0.00001 2.55360 D16 0.51161 -0.00000 -0.00001 -0.00000 -0.00001 0.51160 D17 1.51155 -0.00000 -0.00001 -0.00000 -0.00001 1.51153 D18 -0.63447 -0.00000 -0.00001 -0.00000 -0.00001 -0.63448 D19 -2.67647 -0.00000 -0.00001 -0.00000 -0.00001 -2.67648 D20 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 0.00000 0.00000 -0.00000 0.00000 3.13304 D22 -0.00190 0.00000 0.00001 -0.00000 0.00000 -0.00189 D23 -3.13586 0.00000 0.00000 -0.00000 0.00000 -3.13586 D24 0.00415 -0.00000 -0.00001 0.00001 -0.00000 0.00415 D25 3.13741 -0.00000 -0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12468 0.00000 0.00001 -0.00000 0.00000 -3.12468 D28 0.01294 -0.00000 -0.00000 -0.00000 -0.00000 0.01294 D29 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D30 0.90108 -0.00000 0.00000 -0.00000 0.00000 0.90108 D31 3.01984 -0.00000 0.00000 -0.00000 -0.00000 3.01984 D32 -1.15020 0.00000 0.00000 -0.00000 0.00000 -1.15020 D33 3.03378 -0.00000 0.00000 -0.00000 0.00000 3.03379 D34 -1.13063 -0.00000 0.00000 0.00000 0.00000 -1.13063 D35 0.98251 0.00000 0.00000 -0.00000 0.00000 0.98251 D36 -1.16052 0.00000 0.00000 -0.00000 0.00000 -1.16052 D37 0.95824 -0.00000 0.00000 -0.00000 0.00000 0.95825 D38 3.07139 0.00000 0.00000 -0.00000 0.00000 3.07139 D39 -1.04338 0.00000 -0.00000 -0.00000 -0.00000 -1.04338 D40 1.08499 -0.00000 -0.00000 -0.00000 -0.00000 1.08498 D41 -3.13419 0.00000 -0.00000 -0.00000 -0.00000 -3.13420 D42 3.12512 0.00000 -0.00000 -0.00000 -0.00000 3.12512 D43 -1.02970 -0.00000 -0.00000 -0.00000 -0.00000 -1.02970 D44 1.03431 0.00000 -0.00000 -0.00000 -0.00000 1.03431 D45 1.01971 -0.00000 -0.00000 -0.00000 -0.00000 1.01971 D46 -3.13511 -0.00000 -0.00000 -0.00000 -0.00000 -3.13511 D47 -1.07110 -0.00000 -0.00000 -0.00000 -0.00000 -1.07110 D48 -0.01880 0.00000 -0.00000 -0.00000 -0.00000 -0.01880 D49 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D50 2.06342 -0.00000 -0.00000 0.00000 -0.00000 2.06341 D51 -1.05967 -0.00000 -0.00000 0.00000 -0.00000 -1.05967 D52 -2.11628 0.00000 -0.00000 -0.00000 -0.00000 -2.11629 D53 1.04382 0.00000 -0.00000 -0.00000 -0.00000 1.04382 D54 1.00295 -0.00000 -0.00000 -0.00000 -0.00001 1.00294 D55 3.09920 -0.00000 -0.00000 -0.00000 -0.00001 3.09919 D56 -1.09085 -0.00000 -0.00000 -0.00000 -0.00001 -1.09085 D57 -1.13508 -0.00000 -0.00000 -0.00000 -0.00001 -1.13509 D58 0.96117 -0.00000 -0.00000 -0.00000 -0.00001 0.96116 D59 3.05432 -0.00000 -0.00000 -0.00000 -0.00001 3.05431 D60 3.08216 0.00000 -0.00000 -0.00000 -0.00001 3.08215 D61 -1.10477 0.00000 -0.00000 -0.00000 -0.00001 -1.10478 D62 0.98837 0.00000 -0.00000 -0.00000 -0.00001 0.98836 D63 2.35942 0.00000 0.00001 -0.00001 0.00000 2.35943 D64 -0.80838 0.00000 0.00000 -0.00000 0.00000 -0.80838 D65 -1.77615 0.00000 0.00001 -0.00001 0.00000 -1.77615 D66 1.33923 0.00000 0.00000 -0.00000 0.00000 1.33923 D67 0.29864 0.00000 0.00001 -0.00001 0.00000 0.29865 D68 -2.86917 -0.00000 0.00000 -0.00000 0.00000 -2.86916 D69 -0.01265 -0.00000 0.00000 0.00000 0.00000 -0.01265 D70 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D71 3.10251 -0.00000 0.00000 0.00000 0.00001 3.10251 D72 -0.02255 0.00000 0.00000 0.00000 0.00000 -0.02254 D73 2.87325 0.00000 0.00004 0.00002 0.00006 2.87331 D74 -0.27080 0.00000 0.00004 0.00002 0.00006 -0.27074 D75 -0.28572 0.00000 0.00004 0.00002 0.00006 -0.28567 D76 2.85341 0.00000 0.00004 0.00002 0.00006 2.85347 D77 3.12776 -0.00000 0.00000 0.00000 0.00000 3.12776 D78 -0.03377 0.00000 0.00000 0.00000 0.00000 -0.03376 D79 -0.01140 -0.00000 0.00000 0.00000 0.00000 -0.01140 D80 3.11026 0.00000 0.00000 0.00000 0.00000 3.11026 D81 -3.13085 -0.00000 -0.00000 -0.00000 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0.00000 3.13846 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12462 -0.00000 0.00000 0.00000 0.00000 -3.12461 D102 0.01295 -0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 -0.00000 0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 -0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 -0.00000 0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D111 0.00435 -0.00000 -0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 -0.00000 0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 -0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.067078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972976 6.685681 2 9 0 -2.018488 10.802732 2.800188 3 9 0 2.366570 9.395201 -0.054848 4 8 0 1.083373 8.432578 4.455567 5 7 0 1.115340 11.190447 5.099048 6 7 0 2.097020 10.918153 5.982103 7 7 0 2.730071 12.575625 4.579121 8 7 0 -0.484686 7.382127 6.489051 9 7 0 3.758518 4.215870 11.982155 10 6 0 3.039221 11.773529 5.629292 11 6 0 1.511168 12.175273 4.271187 12 6 0 -0.112701 10.433350 5.106641 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349043 8.335061 4.371643 15 6 0 -1.352187 7.108873 3.451830 16 6 0 -1.469128 7.889819 5.802135 17 6 0 -2.181896 7.279911 8.045560 18 6 0 -0.861543 7.036553 7.767934 19 6 0 2.977806 4.698294 11.269388 20 6 0 0.125554 6.445502 8.681326 21 6 0 -0.111924 6.374132 10.061042 22 6 0 0.817360 5.800527 10.912223 23 6 0 2.015285 5.290117 10.393829 24 6 0 2.267886 5.364775 9.018334 25 6 0 1.329348 5.937698 8.175098 26 6 0 0.056484 9.651382 2.723854 27 6 0 1.173927 9.306739 1.963451 28 6 0 1.281477 9.742291 0.651784 29 6 0 0.308408 10.522344 0.047120 30 6 0 -0.810995 10.873868 0.793769 31 6 0 -0.916156 10.437337 2.103752 32 1 0 3.982973 11.823853 6.155270 33 1 0 0.886166 12.564606 3.479420 34 1 0 0.931533 8.013623 5.323169 35 1 0 -2.212461 8.963240 4.133954 36 1 0 -2.731948 7.071871 8.951969 37 1 0 -1.024063 6.787008 10.479752 38 1 0 0.627599 5.751917 11.979084 39 1 0 3.196244 4.971257 8.618320 40 1 0 1.519986 5.990440 7.109052 41 1 0 1.954607 8.701571 2.407151 42 1 0 0.428273 10.844581 -0.981053 43 1 0 -1.604694 11.481725 0.373487 44 1 0 -0.937374 11.088962 4.820663 45 1 0 -0.265806 10.108336 6.137467 46 1 0 -0.463420 6.500626 3.634177 47 1 0 -2.239530 6.496790 3.633191 48 1 0 -1.354703 7.415221 2.402883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898404 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240218 4.787179 0.000000 5 N 5.430690 3.905888 5.599208 2.832126 0.000000 6 N 5.895803 5.203394 6.231919 3.088022 1.348193 7 N 7.617026 5.371832 5.632131 4.460014 2.190068 8 N 2.554161 5.259353 7.416518 2.774403 4.358382 9 N 9.345097 12.691299 13.177725 9.032528 10.149299 10 C 7.181373 5.875943 6.198254 4.045359 2.079053 11 C 6.595172 4.062780 5.212974 3.771574 1.346074 12 C 4.082160 3.014664 5.819408 2.420244 1.442685 13 C 4.030380 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875670 2.435816 3.841293 15 C 3.714194 3.809618 5.599397 2.948157 5.045916 16 C 1.736538 4.218833 7.161215 2.936510 4.250642 17 C 1.714008 6.320672 9.527833 4.987852 5.903049 18 C 2.541484 6.340436 8.785207 4.086975 5.318445 19 C 8.186119 11.573871 12.274888 7.997620 9.148220 20 C 3.980877 7.626937 9.489132 4.766858 6.027180 21 C 4.697981 8.715934 10.844401 6.089934 7.023137 22 C 6.071661 9.943300 11.644672 6.977598 7.933035 23 C 6.761600 10.213895 11.231651 6.782808 7.978628 24 C 6.292324 9.306434 9.928581 5.624352 7.115309 25 C 4.977395 7.985375 8.986778 4.485515 6.090916 26 C 5.255759 2.374225 3.622611 2.353468 3.021828 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585748 4.077983 1.340607 4.027823 4.680055 29 C 7.827123 3.615584 2.348804 4.939848 5.159407 30 C 6.910546 2.342822 3.606040 4.791376 4.727200 31 C 5.590322 1.354131 4.064713 3.680789 3.696749 32 H 7.958651 6.951029 6.861245 4.774665 3.120918 33 H 6.794838 3.464473 4.972703 4.250343 2.136359 34 H 4.125038 4.779873 5.735082 0.975353 3.190020 35 H 2.837852 2.280414 6.220947 3.353738 4.118995 36 H 2.449669 7.229991 10.607333 6.051928 6.827100 37 H 4.422242 8.722994 11.369999 6.590902 7.274565 38 H 6.770291 10.805769 12.693032 7.999812 8.783530 39 H 7.118049 9.749369 9.771565 5.811496 7.442699 40 H 4.918931 7.365139 7.976877 3.632582 5.589627 41 H 6.558009 4.511634 2.590806 2.242190 3.761009 42 H 8.861001 4.504018 2.591438 5.983623 6.128565 43 H 7.348249 2.553651 4.506439 5.760762 5.460252 44 H 4.157627 2.309341 6.128252 3.357542 2.073990 45 H 3.482607 3.832951 6.766294 2.730794 2.038834 46 H 4.209664 4.649934 5.476889 2.607620 5.160693 47 H 3.466764 4.391342 6.574083 3.932588 5.952672 48 H 4.608268 3.474722 4.879409 3.345555 5.255736 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407457 6.399602 0.000000 9 N 9.147776 11.213746 7.629165 0.000000 10 C 1.320563 1.357126 5.695745 9.899215 0.000000 11 C 2.202454 1.319406 5.645936 11.307595 2.083457 12 C 2.425764 3.598468 3.370369 10.045700 3.464658 13 C 3.299300 4.400736 2.971883 10.016484 4.284944 14 C 4.597966 5.887665 2.477623 10.048622 5.715033 15 C 5.727994 6.915272 3.170479 10.356409 6.766448 16 C 4.681944 6.409822 1.303353 8.889253 5.953007 17 C 5.983626 8.011754 2.305145 7.757168 7.300069 18 C 5.197028 7.331408 1.377311 6.860093 6.498360 19 C 8.210836 10.337958 6.484091 1.162016 9.048392 20 C 5.583645 7.822404 2.460840 5.391211 6.796487 21 C 6.493482 8.751395 3.730165 4.830020 7.663133 22 C 7.220368 9.469351 4.874550 3.508034 8.277849 23 C 7.151560 9.348817 5.086616 2.591456 8.110727 24 C 6.331501 8.480364 4.247780 3.510869 7.290589 25 C 5.495769 7.678226 2.867027 4.833140 6.592550 26 C 4.047799 4.375075 4.429344 11.356319 4.673521 27 C 4.426999 4.466423 5.190008 11.531327 4.796120 28 C 5.519063 5.054719 6.539372 12.847349 5.656075 29 C 6.211266 5.533485 7.210300 13.932693 6.339042 30 C 5.947883 5.455641 6.688420 13.798165 6.246266 31 C 4.934776 4.898439 5.362026 12.575455 5.464417 32 H 2.099310 2.149225 6.308749 9.585634 1.081598 33 H 3.231160 2.146963 6.147780 12.257582 3.143788 34 H 3.198256 4.959859 1.940037 8.170487 4.321221 35 H 5.080253 6.138089 3.321387 10.944605 6.141167 36 H 6.850761 8.902065 3.348495 7.711350 8.151820 37 H 6.858306 9.078494 4.070724 5.633920 8.056217 38 H 8.050651 10.283133 5.833972 3.487421 9.077202 39 H 6.597235 8.623158 4.888284 3.493157 7.431678 40 H 5.087764 7.157480 2.517916 5.648651 6.159698 41 H 4.208776 4.508558 4.934875 10.726431 4.582085 42 H 7.160703 6.261815 8.283992 14.935699 7.167751 43 H 6.743654 6.137929 7.447230 14.707748 7.019586 44 H 3.253562 3.964677 4.090118 10.980791 4.115316 45 H 2.502576 4.182253 2.757487 9.223704 3.735548 46 H 5.619889 6.927980 2.987942 9.629829 6.637204 47 H 6.623556 7.908473 3.466876 10.530165 7.726163 48 H 6.082413 6.931895 4.177894 11.320041 6.979337 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965326 2.520032 1.502987 2.479412 17 C 7.200637 4.781525 4.814411 3.912116 4.671190 18 C 6.653077 4.379666 4.269477 3.668593 4.344504 19 C 10.345581 8.967806 8.932332 8.917768 9.256022 20 C 7.362032 5.360790 5.283603 4.931353 5.474615 21 C 8.355243 6.404947 6.529036 6.143694 6.764598 22 C 9.231582 7.485509 7.596231 7.341414 7.878843 23 C 9.227473 7.676948 7.631444 7.540366 7.927111 24 C 8.336120 6.830738 6.599254 6.595189 6.865331 25 C 7.360769 5.630792 5.342870 5.233297 5.556216 26 C 3.298541 2.513518 1.523521 2.534445 2.996440 27 C 3.697007 3.578311 2.531584 3.620625 3.664306 28 C 4.367177 4.718798 3.806458 4.768363 4.659543 29 C 4.692712 5.077796 4.349493 5.121801 5.099158 30 C 4.379330 4.391188 3.847978 4.419979 4.640406 31 C 3.689186 3.108520 2.562030 3.122544 3.617473 32 H 3.127793 4.450581 5.212160 6.616902 7.616007 33 H 1.081251 2.861440 3.567818 4.866341 5.897119 34 H 4.331509 2.644312 1.922164 2.491938 3.088019 35 H 4.919492 2.741594 2.168124 1.093890 2.155003 36 H 8.121481 5.739908 5.873737 4.948482 5.670683 37 H 8.602736 6.557187 6.819710 6.309602 7.042936 38 H 10.072332 8.348313 8.559061 8.273628 8.858608 39 H 8.581077 7.288036 6.941250 7.071710 7.207652 40 H 6.804830 5.139530 4.623154 4.606733 4.782838 41 H 3.967099 3.815766 2.721548 3.861044 3.816141 42 H 5.525344 6.125503 5.433292 6.173159 6.064322 43 H 5.038022 5.072266 4.697019 5.094320 5.353671 44 H 2.734474 1.091648 2.187360 2.820471 4.229288 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042052 4.213961 2.776881 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171984 1.093121 48 H 5.861900 4.238158 2.825153 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609111 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719915 3.027770 2.501814 3.716849 1.401822 22 C 5.975464 4.404756 3.772669 2.451533 2.423115 23 C 6.323230 5.204804 4.268665 1.429442 2.799762 24 C 5.539409 4.941113 3.761870 2.452637 2.423041 25 C 4.156103 3.761270 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300163 6.765642 27 C 4.871232 7.236133 6.556593 10.540030 7.376694 28 C 6.125651 8.527965 7.909055 11.876572 8.756628 29 C 6.573433 8.982762 8.551637 12.922250 9.550057 30 C 5.866977 8.208798 7.960309 12.737006 9.094015 31 C 4.524783 6.846642 6.606911 11.493844 7.764302 32 H 6.732513 7.888360 6.999162 8.828259 7.084300 33 H 5.726784 7.628279 7.211464 11.266652 8.067329 34 H 2.451103 4.200379 3.185383 7.108879 3.792865 35 H 2.118397 4.258543 4.329309 9.800156 5.699467 36 H 3.490732 1.080471 2.213956 6.603453 2.937840 37 H 4.826424 2.740223 2.728120 4.582708 2.161615 38 H 6.864516 5.069580 4.647754 2.671565 3.407098 39 H 6.181795 5.880674 4.631872 2.674021 3.406832 40 H 3.774980 4.030349 2.683311 4.593830 2.150248 41 H 4.889460 7.136066 6.280206 9.778160 6.913795 42 H 7.638219 10.049855 9.628576 13.940957 10.620975 43 H 6.510790 8.766361 8.659658 13.628459 9.868003 44 H 3.388299 5.143701 5.011405 9.887130 6.131579 45 H 2.546026 3.913081 3.528339 8.131802 4.476688 46 H 2.764298 4.797993 4.187322 8.566615 5.081697 47 H 2.690421 4.481695 4.391616 9.421607 5.574937 48 H 3.434131 5.704591 5.400961 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037603 9.080606 9.038034 7.930055 6.717714 27 C 8.707732 9.617754 9.376163 8.155195 7.068179 28 C 10.090600 11.001342 10.736284 9.493936 8.430746 29 C 10.847257 11.857701 11.719387 10.531987 9.387509 30 C 10.325632 11.435622 11.459812 10.366922 9.134049 31 C 8.970780 10.104170 10.188847 9.147702 7.883545 32 H 7.856380 8.302420 8.032863 7.270375 6.765224 33 H 9.090430 10.050078 10.099612 9.188378 8.133985 34 H 5.120955 6.012350 5.856927 4.738827 3.549819 35 H 6.800450 8.070162 8.399507 7.541859 6.166779 36 H 2.929405 4.249294 5.271606 5.283647 4.287657 37 H 1.085257 2.133311 3.389057 3.872391 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394789 3.872191 3.394928 2.143868 1.084241 41 H 8.262541 9.057905 8.684972 7.412159 6.426442 42 H 11.924957 12.924546 12.757689 11.549900 10.427106 43 H 11.052809 12.215045 12.322642 11.275962 10.010493 44 H 7.097364 8.255528 8.567671 7.788482 6.551777 45 H 5.418709 6.521409 6.821674 6.100849 4.908226 46 H 6.437713 7.422970 7.300836 6.143235 4.914353 47 H 6.771929 7.925507 8.078721 7.113228 5.803308 48 H 7.827885 8.929388 8.929061 7.816117 6.534958 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826118 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649032 5.638968 6.474515 7.246093 7.254674 33 H 3.121879 3.604812 4.014631 4.035508 3.598843 34 H 3.194433 3.608132 4.993255 5.875259 5.633193 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295112 8.312033 9.598532 10.022269 9.203340 37 H 8.338236 9.149185 10.518468 11.161005 10.515041 38 H 10.059388 10.641811 12.027401 12.854207 12.386089 39 H 8.155145 8.195941 9.481287 10.612240 10.588785 40 H 5.896973 6.131461 7.471920 8.478028 8.316498 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910842 4.965857 4.034614 45 H 3.459108 4.487516 5.711461 6.131350 5.425714 46 H 3.320579 3.653286 4.737903 5.443979 5.226277 47 H 4.006248 4.726048 5.640883 5.962967 5.409421 48 H 2.663623 3.188246 3.928238 4.239077 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506819 0.000000 33 H 3.109035 4.159219 0.000000 34 H 4.433170 4.951922 4.910490 0.000000 35 H 2.824020 7.117039 4.795805 3.492951 0.000000 36 H 7.843567 8.688673 8.556266 5.241773 5.201963 37 H 9.137501 8.315129 9.275466 5.649715 6.813034 38 H 11.038955 9.057801 10.896049 7.036256 8.940057 39 H 9.446135 7.324181 9.455353 5.024234 8.080814 40 H 7.124795 6.403492 7.536287 2.762051 5.623159 41 H 3.368415 5.283116 4.149020 3.165931 4.518272 42 H 3.389596 8.032557 4.802496 6.928983 6.056089 43 H 2.135099 8.047863 4.125995 6.554352 4.566537 44 H 2.794041 5.150831 2.702176 3.633598 2.572180 45 H 4.099030 4.582079 3.798094 2.546473 3.019069 46 H 4.247925 7.379910 6.214273 2.662283 3.061599 47 H 4.429268 8.570765 6.827299 3.900314 2.516916 48 H 3.068386 7.874468 5.718094 3.756733 2.475625 36 37 38 39 40 36 H 0.000000 37 H 2.309142 0.000000 38 H 4.710866 2.459146 0.000000 39 H 6.298204 4.957104 4.301407 0.000000 40 H 4.758653 4.297479 4.956860 2.475169 0.000000 41 H 8.213061 8.815039 10.103629 7.350886 5.444906 42 H 11.085363 12.244314 13.926238 11.589027 9.497595 43 H 9.711224 11.158588 13.134067 11.550431 9.235024 44 H 6.035330 7.109122 9.065108 8.302729 6.104938 45 H 4.819066 5.519204 7.341734 6.673081 4.592396 46 H 5.809600 6.874462 8.449163 6.369756 4.033478 47 H 5.372392 6.959668 8.856025 7.531692 5.145090 48 H 6.701137 8.108008 9.919664 8.081816 5.695777 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965284 4.514083 0.000000 45 H 4.563385 7.190071 6.074724 1.773867 0.000000 46 H 3.492364 6.400423 6.061844 4.762899 4.395575 47 H 4.894386 6.878351 5.989846 4.918713 4.817701 48 H 3.550528 5.137172 4.551637 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214268660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= -0.000016 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000039 -0.000007 0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 855 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1281 220. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 -0.000001061 -0.000000723 2 9 -0.000000056 -0.000000194 -0.000000163 3 9 0.000000944 0.000001383 0.000000566 4 8 0.000000219 0.000000348 0.000000125 5 7 -0.000000368 0.000000123 0.000000257 6 7 -0.000000803 0.000000348 0.000001099 7 7 -0.000000970 0.000000624 0.000000979 8 7 0.000000304 -0.000000272 -0.000000404 9 7 -0.000000243 -0.000000064 0.000000076 10 6 -0.000000989 0.000000702 0.000000899 11 6 -0.000000708 0.000000900 0.000001046 12 6 -0.000000486 -0.000000128 0.000000238 13 6 0.000000130 0.000000058 0.000000006 14 6 0.000000264 -0.000000273 -0.000000355 15 6 0.000000806 -0.000000110 -0.000000619 16 6 -0.000000051 -0.000000481 -0.000000554 17 6 -0.000000392 -0.000001113 -0.000000767 18 6 -0.000000288 -0.000000640 -0.000000389 19 6 -0.000000370 -0.000000186 -0.000000143 20 6 -0.000000159 -0.000000567 -0.000000290 21 6 -0.000000355 -0.000000747 -0.000000252 22 6 -0.000000372 -0.000000739 -0.000000356 23 6 -0.000000212 -0.000000283 -0.000000087 24 6 0.000000129 -0.000000074 0.000000058 25 6 0.000000176 -0.000000317 -0.000000237 26 6 0.000000286 0.000000384 0.000000102 27 6 0.000000542 0.000000763 0.000000263 28 6 0.000000691 0.000000976 0.000000410 29 6 0.000000613 0.000000830 0.000000315 30 6 0.000000389 0.000000418 0.000000076 31 6 0.000000243 0.000000170 0.000000018 32 1 -0.000001046 0.000000821 0.000001274 33 1 -0.000000619 0.000000426 0.000000773 34 1 0.000000156 0.000000179 0.000000087 35 1 0.000000160 -0.000000526 -0.000000460 36 1 -0.000000324 -0.000001361 -0.000000926 37 1 -0.000000574 -0.000001099 -0.000000565 38 1 -0.000000653 -0.000000885 -0.000000403 39 1 0.000000247 0.000000246 0.000000041 40 1 0.000000311 0.000000053 -0.000000201 41 1 0.000000605 0.000000892 0.000000363 42 1 0.000000754 0.000001008 0.000000379 43 1 0.000000305 0.000000269 0.000000036 44 1 -0.000000485 -0.000000244 0.000000099 45 1 -0.000000578 -0.000000232 0.000000161 46 1 0.000000938 0.000000037 -0.000000445 47 1 0.000000921 -0.000000383 -0.000000878 48 1 0.000000958 0.000000022 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000563 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 0.000000057 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= -4.05D-11 DEPred=-3.07D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-8.13554887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177664D-03 Quartic linear search produced a step of -0.18605. Iteration 1 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 -0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 -0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 -0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 -0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 -0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 -0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 -0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 -0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 -0.00000 0.00000 -0.00000 2.89665 R24 2.84023 0.00000 -0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 -0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 -0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 -0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 -0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 0.00000 2.64654 R40 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 -0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 -0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 0.00000 2.61914 R48 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 -0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 -0.00000 -0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 -0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 -0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 -0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 -0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 -0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 -0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 0.00000 1.90949 A25 1.91270 0.00000 -0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 -0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 -0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 -0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 -0.00000 0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 0.00000 1.92155 A34 1.92840 0.00000 -0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 -0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 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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 0.000011 0.000004 NO Predicted change in Energy=-1.529904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972984 6.685683 2 9 0 -2.018488 10.802729 2.800186 3 9 0 2.366574 9.395205 -0.054846 4 8 0 1.083375 8.432579 4.455568 5 7 0 1.115336 11.190452 5.099047 6 7 0 2.097018 10.918159 5.982098 7 7 0 2.730059 12.575637 4.579118 8 7 0 -0.484685 7.382124 6.489050 9 7 0 3.758513 4.215859 11.982154 10 6 0 3.039216 11.773539 5.629285 11 6 0 1.511154 12.175284 4.271190 12 6 0 -0.112703 10.433350 5.106642 13 6 0 -0.057032 9.194296 4.172752 14 6 0 -1.349040 8.335058 4.371642 15 6 0 -1.352179 7.108869 3.451831 16 6 0 -1.469126 7.889818 5.802135 17 6 0 -2.181893 7.279919 8.045562 18 6 0 -0.861542 7.036554 7.767935 19 6 0 2.977802 4.698284 11.269387 20 6 0 0.125554 6.445501 8.681327 21 6 0 -0.111917 6.374144 10.061045 22 6 0 0.817365 5.800537 10.912225 23 6 0 2.015282 5.290110 10.393829 24 6 0 2.267876 5.364753 9.018332 25 6 0 1.329340 5.937679 8.175095 26 6 0 0.056486 9.651382 2.723854 27 6 0 1.173930 9.306741 1.963452 28 6 0 1.281480 9.742293 0.651785 29 6 0 0.308410 10.522344 0.047120 30 6 0 -0.810993 10.873867 0.793769 31 6 0 -0.916155 10.437336 2.103752 32 1 0 3.982970 11.823864 6.155259 33 1 0 0.886147 12.564619 3.479428 34 1 0 0.931535 8.013624 5.323171 35 1 0 -2.212460 8.963234 4.133951 36 1 0 -2.731945 7.071882 8.951973 37 1 0 -1.024049 6.787035 10.479756 38 1 0 0.627611 5.751938 11.979087 39 1 0 3.196228 4.971221 8.618315 40 1 0 1.519972 5.990411 7.109048 41 1 0 1.954611 8.701575 2.407152 42 1 0 0.428276 10.844581 -0.981052 43 1 0 -1.604693 11.481722 0.373486 44 1 0 -0.937378 11.088958 4.820664 45 1 0 -0.265806 10.108335 6.137468 46 1 0 -0.463410 6.500625 3.634180 47 1 0 -2.239520 6.496784 3.633192 48 1 0 -1.354695 7.415216 2.402883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641966 4.240219 4.787180 0.000000 5 N 5.430682 3.905886 5.599208 2.832128 0.000000 6 N 5.895799 5.203392 6.231914 3.088021 1.348193 7 N 7.617018 5.371825 5.632131 4.460018 2.190068 8 N 2.554162 5.259355 7.416519 2.774404 4.358386 9 N 9.345096 12.691302 13.177727 9.032529 10.149310 10 C 7.181368 5.875938 6.198248 4.045360 2.079052 11 C 6.595162 4.062775 5.212982 3.771582 1.346074 12 C 4.082151 3.014664 5.819409 2.420244 1.442685 13 C 4.030376 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714200 3.809620 5.599396 2.948155 5.045916 16 C 1.736538 4.218833 7.161216 2.936510 4.250642 17 C 1.714008 6.320669 9.527833 4.987851 5.903044 18 C 2.541483 6.340436 8.785208 4.086974 5.318446 19 C 8.186119 11.573873 12.274890 7.997621 9.148230 20 C 3.980877 7.626938 9.489133 4.766858 6.027185 21 C 4.697982 8.715931 10.844399 6.089930 7.023132 22 C 6.071661 9.943298 11.644670 6.977595 7.933033 23 C 6.761600 10.213897 11.231653 6.782810 7.978637 24 C 6.292324 9.306441 9.928587 5.624359 7.115328 25 C 4.977394 7.985381 8.986784 4.485522 6.090935 26 C 5.255757 2.374225 3.622611 2.353468 3.021827 27 C 6.417351 3.623484 2.346008 2.642537 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680054 29 C 7.827122 3.615584 2.348804 4.939848 5.159405 30 C 6.910544 2.342822 3.606040 4.791377 4.727197 31 C 5.590319 1.354131 4.064713 3.680789 3.696746 32 H 7.958647 6.951024 6.861234 4.774664 3.120917 33 H 6.794826 3.464467 4.972719 4.250353 2.136359 34 H 4.125037 4.779874 5.735082 0.975353 3.190023 35 H 2.837851 2.280415 6.220946 3.353738 4.118996 36 H 2.449669 7.229988 10.607333 6.051927 6.827094 37 H 4.422243 8.722987 11.369992 6.590894 7.274549 38 H 6.770292 10.805765 12.693028 7.999806 8.783522 39 H 7.118048 9.749378 9.771575 5.811507 7.442727 40 H 4.918929 7.365148 7.976888 3.632597 5.589657 41 H 6.558009 4.511634 2.590806 2.242191 3.761009 42 H 8.861000 4.504017 2.591438 5.983624 6.128564 43 H 7.348247 2.553650 4.506439 5.760762 5.460250 44 H 4.157615 2.309342 6.128255 3.357542 2.073989 45 H 3.482599 3.832953 6.766294 2.730793 2.038834 46 H 4.209670 4.649936 5.476889 2.607618 5.160692 47 H 3.466773 4.391345 6.574083 3.932587 5.952672 48 H 4.608272 3.474725 4.879409 3.345554 5.255736 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407464 6.399609 0.000000 9 N 9.147790 11.213766 7.629164 0.000000 10 C 1.320563 1.357126 5.695752 9.899235 0.000000 11 C 2.202454 1.319406 5.645942 11.307609 2.083457 12 C 2.425764 3.598468 3.370371 10.045704 3.464658 13 C 3.299299 4.400736 2.971884 10.016486 4.284943 14 C 4.597967 5.887665 2.477622 10.048622 5.715033 15 C 5.727993 6.915273 3.170476 10.356403 6.766447 16 C 4.681946 6.409822 1.303353 8.889253 5.953008 17 C 5.983625 8.011750 2.305145 7.757168 7.300068 18 C 5.197033 7.331411 1.377311 6.860093 6.498365 19 C 8.210850 10.337977 6.484091 1.162016 9.048412 20 C 5.583653 7.822412 2.460840 5.391210 6.796497 21 C 6.493479 8.751392 3.730164 4.830019 7.663132 22 C 7.220369 9.469352 4.874549 3.508034 8.277852 23 C 7.151573 9.348833 5.086615 2.591456 8.110744 24 C 6.331526 8.480393 4.247781 3.510868 7.290619 25 C 5.495794 7.678252 2.867028 4.833140 6.592578 26 C 4.047796 4.375073 4.429345 11.356321 4.673516 27 C 4.426995 4.466423 5.190009 11.531329 4.796115 28 C 5.519058 5.054717 6.539373 12.847351 5.656068 29 C 6.211260 5.533480 7.210301 13.932695 6.339034 30 C 5.947879 5.455634 6.688421 13.798167 6.246258 31 C 4.934772 4.898433 5.362027 12.575457 5.464411 32 H 2.099309 2.149225 6.308757 9.585657 1.081598 33 H 3.231161 2.146963 6.147785 12.257595 3.143788 34 H 3.198260 4.959866 1.940037 8.170488 4.321225 35 H 5.080254 6.138088 3.321387 10.944605 6.141167 36 H 6.850758 8.902060 3.348495 7.711350 8.151817 37 H 6.858292 9.078478 4.070722 5.633920 8.056203 38 H 8.050645 10.283127 5.833971 3.487420 9.077197 39 H 6.597270 8.623199 4.888286 3.493157 7.431721 40 H 5.087800 7.157518 2.517918 5.648651 6.159738 41 H 4.208773 4.508560 4.934876 10.726433 4.582082 42 H 7.160697 6.261809 8.283993 14.935701 7.167743 43 H 6.743649 6.137921 7.447231 14.707750 7.019578 44 H 3.253562 3.964676 4.090118 10.980793 4.115315 45 H 2.502577 4.182253 2.757489 9.223707 3.735548 46 H 5.619887 6.927981 2.987939 9.629822 6.637202 47 H 6.623556 7.908473 3.466872 10.530156 7.726162 48 H 6.082411 6.931895 4.177892 11.320036 6.979334 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789377 2.543930 1.564331 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965324 2.520032 1.502987 2.479412 17 C 7.200631 4.781519 4.814409 3.912116 4.671194 18 C 6.653079 4.379664 4.269476 3.668593 4.344504 19 C 10.345596 8.967810 8.932333 8.917768 9.256017 20 C 7.362039 5.360791 5.283604 4.931353 5.474613 21 C 8.355238 6.404940 6.529032 6.143693 6.764598 22 C 9.231581 7.485504 7.596228 7.341413 7.878841 23 C 9.227485 7.676951 7.631446 7.540366 7.927107 24 C 8.336145 6.830749 6.599261 6.595189 6.865324 25 C 7.360791 5.630803 5.342877 5.233298 5.556209 26 C 3.298543 2.513519 1.523521 2.534446 2.996441 27 C 3.697015 3.578312 2.531584 3.620625 3.664306 28 C 4.367183 4.718799 3.806458 4.768363 4.659543 29 C 4.692715 5.077797 4.349494 5.121801 5.099159 30 C 4.379329 4.391189 3.847979 4.419979 4.640407 31 C 3.689185 3.108521 2.562031 3.122545 3.617475 32 H 3.127792 4.450580 5.212157 6.616902 7.616004 33 H 1.081251 2.861440 3.567823 4.866342 5.897124 34 H 4.331517 2.644313 1.922164 2.491937 3.088016 35 H 4.919492 2.741596 2.168124 1.093890 2.155003 36 H 8.121473 5.739901 5.873734 4.948482 5.670687 37 H 8.602719 6.557173 6.819702 6.309600 7.042938 38 H 10.072324 8.348304 8.559056 8.273626 8.858608 39 H 8.581112 7.288053 6.941261 7.071711 7.207642 40 H 6.804864 5.139549 4.623166 4.606734 4.782828 41 H 3.967108 3.815767 2.721548 3.861044 3.816140 42 H 5.525346 6.125504 5.433292 6.173159 6.064324 43 H 5.038019 5.072267 4.697020 5.094321 5.353673 44 H 2.734472 1.091648 2.187360 2.820470 4.229288 45 H 3.303461 1.091639 2.176962 2.726912 4.170090 46 H 6.042056 4.213960 2.776880 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238159 2.825153 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609111 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719915 3.027772 2.501815 3.716848 1.401822 22 C 5.975463 4.404757 3.772669 2.451532 2.423115 23 C 6.323230 5.204804 4.268665 1.429442 2.799761 24 C 5.539409 4.941112 3.761870 2.452637 2.423042 25 C 4.156103 3.761269 2.484606 3.718625 1.401161 26 C 3.860882 6.241374 5.755246 10.300165 6.765643 27 C 4.871232 7.236133 6.556594 10.540032 7.376696 28 C 6.125651 8.527965 7.909056 11.876574 8.756629 29 C 6.573433 8.982762 8.551637 12.922252 9.550059 30 C 5.866977 8.208796 7.960309 12.737008 9.094016 31 C 4.524783 6.846641 6.606911 11.493846 7.764303 32 H 6.732515 7.888360 6.999168 8.828282 7.084312 33 H 5.726783 7.628271 7.211464 11.266664 8.067333 34 H 2.451103 4.200378 3.185383 7.108880 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603452 2.937840 37 H 4.826423 2.740226 2.728120 4.582708 2.161615 38 H 6.864516 5.069582 4.647754 2.671565 3.407098 39 H 6.181796 5.880673 4.631872 2.674021 3.406832 40 H 3.774980 4.030347 2.683311 4.593830 2.150249 41 H 4.889461 7.136066 6.280207 9.778163 6.913797 42 H 7.638219 10.049854 9.628576 13.940959 10.620976 43 H 6.510790 8.766360 8.659658 13.628461 9.868004 44 H 3.388295 5.143692 5.011400 9.887132 6.131577 45 H 2.546025 3.913075 3.528337 8.131804 4.476688 46 H 2.764299 4.797997 4.187322 8.566608 5.081694 47 H 2.690421 4.481700 4.391615 9.421599 5.574933 48 H 3.434131 5.704594 5.400960 10.235583 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037600 9.080604 9.038036 7.930062 6.717721 27 C 8.707729 9.617752 9.376165 8.155202 7.068186 28 C 10.090598 11.001340 10.736286 9.493942 8.430752 29 C 10.847254 11.857698 11.719389 10.531993 9.387515 30 C 10.325629 11.435619 11.459814 10.366928 9.134055 31 C 8.970777 10.104168 10.188849 9.147708 7.883551 32 H 7.856380 8.302425 8.032884 7.270409 6.765254 33 H 9.090423 10.050076 10.099622 9.188400 8.134005 34 H 5.120951 6.012347 5.856929 4.738833 3.549827 35 H 6.800449 8.070161 8.399507 7.541860 6.166780 36 H 2.929407 4.249295 5.271606 5.283645 4.287655 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262538 9.057903 8.684974 7.412166 6.426449 42 H 11.924954 12.924544 12.757691 11.549906 10.427111 43 H 11.052806 12.215042 12.322644 11.275968 10.010498 44 H 7.097355 8.255522 8.567673 7.788491 6.551786 45 H 5.418701 6.521403 6.821676 6.100860 4.908237 46 H 6.437713 7.422968 7.300830 6.143226 4.914344 47 H 6.771930 7.925506 8.078714 7.113217 5.803296 48 H 7.827884 8.929387 8.929056 7.816111 6.534952 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638959 6.474505 7.246082 7.254665 33 H 3.121886 3.604825 4.014644 4.035517 3.598846 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295110 8.312032 9.598531 10.022268 9.203338 37 H 8.338228 9.149179 10.518462 11.160998 10.515034 38 H 10.059383 10.641807 12.027397 12.854202 12.386085 39 H 8.155155 8.195952 9.481297 10.612250 10.588795 40 H 5.896985 6.131473 7.471931 8.478038 8.316508 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729653 3.974617 4.910845 4.965860 4.034616 45 H 3.459109 4.487516 5.711462 6.131351 5.425715 46 H 3.320580 3.653286 4.737904 5.443981 5.226278 47 H 4.006249 4.726048 5.640883 5.962968 5.409423 48 H 2.663625 3.188246 3.928238 4.239078 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109037 4.159219 0.000000 34 H 4.433170 4.951925 4.910499 0.000000 35 H 2.824020 7.117039 4.795804 3.492951 0.000000 36 H 7.843565 8.688672 8.556255 5.241772 5.201963 37 H 9.137493 8.315117 9.275447 5.649708 6.813032 38 H 11.038950 9.057798 10.896040 7.036251 8.940056 39 H 9.446144 7.324228 9.455386 5.024244 8.080816 40 H 7.124806 6.403534 7.536318 2.762066 5.623161 41 H 3.368415 5.283108 4.149036 3.165932 4.518271 42 H 3.389596 8.032545 4.802505 6.928984 6.056089 43 H 2.135099 8.047853 4.125994 6.554353 4.566537 44 H 2.794043 5.150831 2.702172 3.633597 2.572180 45 H 4.099032 4.582080 3.798092 2.546472 3.019072 46 H 4.247926 7.379906 6.214279 2.662279 3.061599 47 H 4.429270 8.570764 6.827302 3.900310 2.516916 48 H 3.068388 7.874464 5.718100 3.756730 2.475625 36 37 38 39 40 36 H 0.000000 37 H 2.309148 0.000000 38 H 4.710869 2.459146 0.000000 39 H 6.298201 4.957104 4.301407 0.000000 40 H 4.758650 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815033 10.103624 7.350897 5.444919 42 H 11.085362 12.244307 13.926233 11.589037 9.497605 43 H 9.711222 11.158581 13.134062 11.550441 9.235033 44 H 6.035320 7.109105 9.065098 8.302744 6.104954 45 H 4.819059 5.519188 7.341724 6.673097 4.592415 46 H 5.809605 6.874465 8.449163 6.369744 4.033465 47 H 5.372398 6.959674 8.856027 7.531677 5.145073 48 H 6.701140 8.108010 9.919664 8.081807 5.695768 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459624 5.965287 4.514086 0.000000 45 H 4.563385 7.190072 6.074726 1.773867 0.000000 46 H 3.492363 6.400424 6.061846 4.762897 4.395574 47 H 4.894385 6.878352 5.989849 4.918712 4.817701 48 H 3.550527 5.137174 4.551640 4.417715 4.731353 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212192484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000002 0.000004 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3498. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3139 758. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000210 -0.000000981 -0.000000834 2 9 -0.000000008 -0.000000221 -0.000000141 3 9 0.000000982 0.000001366 0.000000548 4 8 0.000000295 0.000000370 0.000000097 5 7 -0.000000839 0.000000483 0.000000858 6 7 -0.000000632 0.000000279 0.000000336 7 7 -0.000000866 0.000001037 0.000001405 8 7 -0.000000039 -0.000000288 -0.000000205 9 7 -0.000000242 -0.000000136 0.000000081 10 6 -0.000000777 0.000000650 0.000001192 11 6 -0.000000684 0.000000002 0.000000521 12 6 -0.000000471 -0.000000002 0.000000260 13 6 0.000000070 0.000000155 0.000000015 14 6 0.000000264 -0.000000252 -0.000000390 15 6 0.000000824 -0.000000142 -0.000000558 16 6 0.000000249 -0.000000644 -0.000000410 17 6 -0.000000162 -0.000001192 -0.000000795 18 6 0.000000094 -0.000000634 -0.000000570 19 6 -0.000000169 -0.000000171 0.000000038 20 6 -0.000000100 -0.000000576 -0.000000425 21 6 -0.000000389 -0.000000703 -0.000000559 22 6 -0.000000472 -0.000000722 -0.000000282 23 6 -0.000000196 -0.000000330 -0.000000181 24 6 0.000000045 -0.000000004 -0.000000144 25 6 -0.000000077 -0.000000195 -0.000000173 26 6 0.000000232 0.000000322 0.000000146 27 6 0.000000536 0.000000747 0.000000320 28 6 0.000000669 0.000001007 0.000000411 29 6 0.000000646 0.000000812 0.000000284 30 6 0.000000367 0.000000405 0.000000135 31 6 0.000000201 0.000000188 0.000000053 32 1 -0.000000994 0.000000886 0.000001296 33 1 -0.000000652 0.000000452 0.000000701 34 1 0.000000170 0.000000166 0.000000071 35 1 0.000000138 -0.000000455 -0.000000486 36 1 -0.000000400 -0.000001359 -0.000000848 37 1 -0.000000620 -0.000001128 -0.000000545 38 1 -0.000000660 -0.000000940 -0.000000330 39 1 0.000000262 0.000000284 0.000000086 40 1 0.000000320 0.000000074 -0.000000057 41 1 0.000000611 0.000000892 0.000000372 42 1 0.000000762 0.000001013 0.000000376 43 1 0.000000308 0.000000266 0.000000045 44 1 -0.000000572 -0.000000231 0.000000081 45 1 -0.000000576 -0.000000254 0.000000072 46 1 0.000000890 0.000000067 -0.000000459 47 1 0.000000907 -0.000000393 -0.000000884 48 1 0.000000964 0.000000032 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001405 RMS 0.000000566 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 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= -6.28D-11 DEPred=-1.53D-11 R= 4.10D+00 Trust test= 4.10D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.54506385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 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2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 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0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.026367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972963 6.685674 2 9 0 -2.018489 10.802732 2.800189 3 9 0 2.366570 9.395208 -0.054848 4 8 0 1.083374 8.432578 4.455565 5 7 0 1.115338 11.190446 5.099052 6 7 0 2.097017 10.918148 5.982105 7 7 0 2.730067 12.575628 4.579133 8 7 0 -0.484684 7.382126 6.489048 9 7 0 3.758518 4.215877 11.982159 10 6 0 3.039218 11.773527 5.629299 11 6 0 1.511165 12.175275 4.271195 12 6 0 -0.112704 10.433348 5.106642 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349042 8.335059 4.371640 15 6 0 -1.352183 7.108872 3.451826 16 6 0 -1.469127 7.889813 5.802131 17 6 0 -2.181897 7.279899 8.045554 18 6 0 -0.861542 7.036549 7.767931 19 6 0 2.977806 4.698299 11.269391 20 6 0 0.125555 6.445501 8.681324 21 6 0 -0.111910 6.374161 10.061044 22 6 0 0.817373 5.800558 10.912227 23 6 0 2.015285 5.290120 10.393830 24 6 0 2.267874 5.364749 9.018331 25 6 0 1.329336 5.937669 8.175093 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173927 9.306743 1.963450 28 6 0 1.281477 9.742297 0.651784 29 6 0 0.308407 10.522349 0.047121 30 6 0 -0.810996 10.873872 0.793771 31 6 0 -0.916157 10.437339 2.103753 32 1 0 3.982970 11.823850 6.155278 33 1 0 0.886163 12.564611 3.479429 34 1 0 0.931535 8.013624 5.323169 35 1 0 -2.212461 8.963236 4.133951 36 1 0 -2.731950 7.071853 8.951962 37 1 0 -1.024039 6.787061 10.479754 38 1 0 0.627623 5.751972 11.979090 39 1 0 3.196222 4.971208 8.618315 40 1 0 1.519965 5.990389 7.109045 41 1 0 1.954608 8.701575 2.407150 42 1 0 0.428273 10.844588 -0.981051 43 1 0 -1.604695 11.481729 0.373490 44 1 0 -0.937376 11.088960 4.820663 45 1 0 -0.265811 10.108333 6.137467 46 1 0 -0.463416 6.500624 3.634175 47 1 0 -2.239526 6.496789 3.633182 48 1 0 -1.354695 7.415221 2.402878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898405 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641969 4.240218 4.787179 0.000000 5 N 5.430693 3.905888 5.599210 2.832124 0.000000 6 N 5.895805 5.203394 6.231919 3.088018 1.348193 7 N 7.617029 5.371833 5.632138 4.460015 2.190068 8 N 2.554162 5.259353 7.416518 2.774402 4.358378 9 N 9.345096 12.691298 13.177729 9.032529 10.149294 10 C 7.181375 5.875943 6.198257 4.045357 2.079053 11 C 6.595175 4.062781 5.212978 3.771574 1.346074 12 C 4.082163 3.014663 5.819409 2.420244 1.442685 13 C 4.030381 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001171 5.875669 2.435816 3.841293 15 C 3.714192 3.809619 5.599394 2.948157 5.045915 16 C 1.736538 4.218833 7.161215 2.936510 4.250641 17 C 1.714008 6.320672 9.527833 4.987853 5.903050 18 C 2.541483 6.340435 8.785207 4.086975 5.318442 19 C 8.186118 11.573869 12.274892 7.997621 9.148215 20 C 3.980877 7.626935 9.489132 4.766858 6.027175 21 C 4.697982 8.715922 10.844393 6.089924 7.023112 22 C 6.071661 9.943290 11.644666 6.977590 7.933012 23 C 6.761599 10.213893 11.231654 6.782809 7.978623 24 C 6.292323 9.306442 9.928592 5.624363 7.115324 25 C 4.977393 7.985384 8.986789 4.485527 6.090935 26 C 5.255760 2.374225 3.622611 2.353468 3.021829 27 C 6.417352 3.623484 2.346008 2.642537 3.658383 28 C 7.585748 4.077983 1.340607 4.027823 4.680057 29 C 7.827123 3.615584 2.348804 4.939848 5.159409 30 C 6.910546 2.342822 3.606040 4.791376 4.727201 31 C 5.590323 1.354131 4.064713 3.680789 3.696749 32 H 7.958653 6.951030 6.861248 4.774663 3.120918 33 H 6.794842 3.464475 4.972709 4.250344 2.136359 34 H 4.125040 4.779874 5.735082 0.975353 3.190017 35 H 2.837852 2.280415 6.220946 3.353738 4.118996 36 H 2.449669 7.229992 10.607333 6.051929 6.827103 37 H 4.422243 8.722973 11.369983 6.590885 7.274522 38 H 6.770292 10.805754 12.693021 7.999799 8.783495 39 H 7.118047 9.749384 9.771585 5.811515 7.442729 40 H 4.918928 7.365157 7.976898 3.632610 5.589667 41 H 6.558009 4.511634 2.590806 2.242190 3.761009 42 H 8.861001 4.504018 2.591438 5.983623 6.128567 43 H 7.348250 2.553651 4.506439 5.760762 5.460253 44 H 4.157632 2.309339 6.128251 3.357542 2.073990 45 H 3.482609 3.832949 6.766295 2.730796 2.038834 46 H 4.209659 4.649937 5.476891 2.607621 5.160693 47 H 3.466762 4.391341 6.574080 3.932589 5.952671 48 H 4.608267 3.474724 4.879404 3.345552 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407451 6.399599 0.000000 9 N 9.147768 11.213739 7.629165 0.000000 10 C 1.320563 1.357126 5.695740 9.899206 0.000000 11 C 2.202454 1.319406 5.645933 11.307589 2.083457 12 C 2.425764 3.598469 3.370367 10.045697 3.464658 13 C 3.299298 4.400737 2.971881 10.016484 4.284944 14 C 4.597964 5.887666 2.477623 10.048623 5.715032 15 C 5.727991 6.915274 3.170480 10.356412 6.766446 16 C 4.681943 6.409822 1.303353 8.889253 5.953005 17 C 5.983626 8.011755 2.305145 7.757166 7.300069 18 C 5.197024 7.331404 1.377311 6.860092 6.498356 19 C 8.210828 10.337952 6.484091 1.162016 9.048384 20 C 5.583639 7.822398 2.460840 5.391210 6.796480 21 C 6.493452 8.751364 3.730162 4.830020 7.663101 22 C 7.220341 9.469322 4.874548 3.508034 8.277818 23 C 7.151552 9.348810 5.086615 2.591456 8.110719 24 C 6.331517 8.480383 4.247783 3.510869 7.290607 25 C 5.495789 7.678247 2.867031 4.833140 6.592571 26 C 4.047798 4.375078 4.429343 11.356320 4.673522 27 C 4.426998 4.466428 5.190007 11.531329 4.796122 28 C 5.519063 5.054725 6.539372 12.847352 5.656077 29 C 6.211266 5.533491 7.210300 13.932695 6.339045 30 C 5.947883 5.455645 6.688419 13.798166 6.246268 31 C 4.934775 4.898442 5.362025 12.575455 5.464418 32 H 2.099310 2.149225 6.308743 9.585623 1.081598 33 H 3.231160 2.146963 6.147779 12.257577 3.143788 34 H 3.198250 4.959857 1.940037 8.170488 4.321216 35 H 5.080252 6.138090 3.321386 10.944605 6.141167 36 H 6.850763 8.902067 3.348495 7.711347 8.151822 37 H 6.858259 9.078444 4.070717 5.633920 8.056165 38 H 8.050611 10.283090 5.833968 3.487421 9.077156 39 H 6.597268 8.623196 4.888289 3.493157 7.431716 40 H 5.087808 7.157526 2.517924 5.648651 6.159745 41 H 4.208775 4.508563 4.934875 10.726434 4.582087 42 H 7.160703 6.261821 8.283992 14.935701 7.167754 43 H 6.743654 6.137932 7.447229 14.707748 7.019588 44 H 3.253562 3.964676 4.090117 10.980789 4.115316 45 H 2.502577 4.182252 2.757484 9.223702 3.735548 46 H 5.619886 6.927983 2.987942 9.629830 6.637204 47 H 6.623554 7.908474 3.466881 10.530171 7.726162 48 H 6.082407 6.931895 4.177894 11.320043 6.979333 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200638 4.781527 4.814412 3.912116 4.671190 18 C 6.653074 4.379664 4.269476 3.668593 4.344505 19 C 10.345576 8.967804 8.932331 8.917769 9.256025 20 C 7.362028 5.360788 5.283602 4.931353 5.474617 21 C 8.355216 6.404927 6.529025 6.143690 6.764602 22 C 9.231558 7.485492 7.596221 7.341411 7.878848 23 C 9.227468 7.676945 7.631444 7.540367 7.927114 24 C 8.336137 6.830751 6.599264 6.595193 6.865331 25 C 7.360788 5.630808 5.342882 5.233301 5.556214 26 C 3.298543 2.513518 1.523521 2.534445 2.996440 27 C 3.697011 3.578312 2.531584 3.620624 3.664304 28 C 4.367181 4.718798 3.806458 4.768362 4.659541 29 C 4.692717 5.077796 4.349493 5.121801 5.099157 30 C 4.379333 4.391188 3.847978 4.419979 4.640405 31 C 3.689188 3.108520 2.562030 3.122544 3.617473 32 H 3.127793 4.450581 5.212159 6.616901 7.616005 33 H 1.081251 2.861440 3.567820 4.866343 5.897122 34 H 4.331507 2.644311 1.922164 2.491939 3.088020 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121484 5.739911 5.873738 4.948482 5.670681 37 H 8.602692 6.557154 6.819690 6.309594 7.042941 38 H 10.072295 8.348288 8.559047 8.273623 8.858614 39 H 8.581110 7.288059 6.941267 7.071716 7.207649 40 H 6.804872 5.139563 4.623177 4.606741 4.782832 41 H 3.967102 3.815767 2.721548 3.861044 3.816139 42 H 5.525348 6.125503 5.433292 6.173158 6.064321 43 H 5.038025 5.072265 4.697019 5.094320 5.353671 44 H 2.734473 1.091648 2.187360 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042054 4.213962 2.776882 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229201 0.000000 21 C 4.719912 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300164 6.765642 27 C 4.871231 7.236134 6.556593 10.540032 7.376694 28 C 6.125651 8.527965 7.909055 11.876575 8.756628 29 C 6.573433 8.982762 8.551637 12.922252 9.550057 30 C 5.866977 8.208798 7.960308 12.737006 9.094014 31 C 4.524783 6.846643 6.606910 11.493844 7.764301 32 H 6.732512 7.888359 6.999157 8.828249 7.084292 33 H 5.726785 7.628280 7.211462 11.266647 8.067326 34 H 2.451105 4.200380 3.185383 7.108879 3.792865 35 H 2.118398 4.258543 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826419 2.740229 2.728119 4.582708 2.161615 38 H 6.864513 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880670 4.631872 2.674021 3.406832 40 H 3.774984 4.030343 2.683311 4.593831 2.150248 41 H 4.889460 7.136066 6.280206 9.778163 6.913796 42 H 7.638219 10.049855 9.628576 13.940958 10.620975 43 H 6.510790 8.766362 8.659657 13.628459 9.868003 44 H 3.388300 5.143705 5.011405 9.887128 6.131578 45 H 2.546026 3.913083 3.528337 8.131799 4.476686 46 H 2.764296 4.797990 4.187321 8.566616 5.081697 47 H 2.690422 4.481697 4.391620 9.421614 5.574942 48 H 3.434131 5.704591 5.400961 10.235589 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037593 9.080598 9.038034 7.930065 6.717725 27 C 8.707723 9.617747 9.376164 8.155206 7.068190 28 C 10.090592 11.001335 10.736285 9.493947 8.430757 29 C 10.847248 11.857693 11.719388 10.531998 9.387519 30 C 10.325622 11.435613 11.459812 10.366932 9.134059 31 C 8.970769 10.104161 10.188847 9.147711 7.883555 32 H 7.856345 8.302386 8.032854 7.270394 6.765246 33 H 9.090406 10.050056 10.099608 9.188394 8.134004 34 H 5.120945 6.012343 5.856928 4.738837 3.549832 35 H 6.800445 8.070158 8.399507 7.541862 6.166783 36 H 2.929410 4.249297 5.271603 5.283640 4.287650 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057899 8.684974 7.412171 6.426454 42 H 11.924948 12.924538 12.757690 11.549910 10.427116 43 H 11.052799 12.215035 12.322642 11.275971 10.010502 44 H 7.097346 8.255513 8.567669 7.788495 6.551792 45 H 5.418688 6.521391 6.821672 6.100863 4.908243 46 H 6.437716 7.422974 7.300837 6.143232 4.914348 47 H 6.771942 7.925519 8.078728 7.113228 5.803305 48 H 7.827887 8.929391 8.929061 7.816116 6.534956 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649033 5.638969 6.474517 7.246095 7.254676 33 H 3.121883 3.604817 4.014637 4.035514 3.598848 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095294 36 H 7.295112 8.312033 9.598532 10.022269 9.203341 37 H 8.338217 9.149168 10.518451 11.160986 10.515021 38 H 10.059374 10.641799 12.027389 12.854194 12.386075 39 H 8.155162 8.195960 9.481306 10.612258 10.588802 40 H 5.896995 6.131483 7.471941 8.478048 8.316517 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034612 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320582 3.653288 4.737906 5.443982 5.226280 47 H 4.006246 4.726045 5.640879 5.962963 5.409418 48 H 2.663620 3.188241 3.928233 4.239074 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506820 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951917 4.910490 0.000000 35 H 2.824020 7.117039 4.795808 3.492952 0.000000 36 H 7.843568 8.688674 8.556269 5.241774 5.201964 37 H 9.137481 8.315075 9.275424 5.649699 6.813024 38 H 11.038940 9.057751 10.896015 7.036244 8.940051 39 H 9.446151 7.324222 9.455384 5.024251 8.080821 40 H 7.124815 6.403541 7.536326 2.762080 5.623167 41 H 3.368415 5.283117 4.149025 3.165931 4.518271 42 H 3.389596 8.032560 4.802502 6.928984 6.056088 43 H 2.135099 8.047864 4.125999 6.554352 4.566536 44 H 2.794039 5.150831 2.702174 3.633598 2.572182 45 H 4.099029 4.582079 3.798093 2.546473 3.019068 46 H 4.247928 7.379908 6.214278 2.662285 3.061599 47 H 4.429266 8.570764 6.827301 3.900317 2.516915 48 H 3.068385 7.874463 5.718096 3.756731 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309159 0.000000 38 H 4.710873 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758643 4.297478 4.956860 2.475170 0.000000 41 H 8.213062 8.815023 10.103618 7.350906 5.444930 42 H 11.085363 12.244296 13.926225 11.589045 9.497615 43 H 9.711225 11.158568 13.134052 11.550447 9.235043 44 H 6.035336 7.109090 9.065084 8.302752 6.104969 45 H 4.819070 5.519168 7.341708 6.673105 4.592431 46 H 5.809595 6.874467 8.449169 6.369751 4.033468 47 H 5.372392 6.959685 8.856042 7.531687 5.145079 48 H 6.701136 8.108011 9.919668 8.081813 5.695772 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563386 7.190071 6.074723 1.773867 0.000000 46 H 3.492366 6.400425 6.061847 4.762900 4.395575 47 H 4.894384 6.878347 5.989844 4.918713 4.817701 48 H 3.550522 5.137169 4.551637 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213696097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000022 -0.000001 -0.000002 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1331 706. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 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 -0.000000056 -0.000001096 -0.000000742 2 9 -0.000000068 -0.000000200 -0.000000173 3 9 0.000000903 0.000001397 0.000000592 4 8 0.000000171 0.000000339 0.000000150 5 7 -0.000000345 -0.000000129 0.000000280 6 7 -0.000000901 0.000000529 0.000001086 7 7 -0.000000732 0.000000403 0.000000768 8 7 0.000000130 -0.000000381 -0.000000441 9 7 -0.000000283 -0.000000059 0.000000045 10 6 -0.000001060 0.000000782 0.000001001 11 6 -0.000000872 0.000001114 0.000001272 12 6 -0.000000310 -0.000000111 0.000000164 13 6 0.000000119 0.000000034 0.000000049 14 6 0.000000296 -0.000000316 -0.000000400 15 6 0.000000781 -0.000000160 -0.000000577 16 6 0.000000041 -0.000000446 -0.000000532 17 6 -0.000000256 -0.000001041 -0.000000694 18 6 -0.000000208 -0.000000669 -0.000000397 19 6 -0.000000154 -0.000000285 0.000000043 20 6 -0.000000183 -0.000000547 -0.000000341 21 6 -0.000000402 -0.000000822 -0.000000372 22 6 -0.000000539 -0.000000669 -0.000000309 23 6 -0.000000212 -0.000000289 -0.000000143 24 6 0.000000094 -0.000000030 -0.000000133 25 6 0.000000158 -0.000000189 -0.000000192 26 6 0.000000347 0.000000375 0.000000094 27 6 0.000000543 0.000000758 0.000000289 28 6 0.000000753 0.000000969 0.000000340 29 6 0.000000607 0.000000832 0.000000324 30 6 0.000000371 0.000000418 0.000000112 31 6 0.000000222 0.000000194 -0.000000032 32 1 -0.000001040 0.000000825 0.000001265 33 1 -0.000000646 0.000000459 0.000000741 34 1 0.000000146 0.000000198 0.000000042 35 1 0.000000175 -0.000000507 -0.000000450 36 1 -0.000000342 -0.000001343 -0.000000885 37 1 -0.000000614 -0.000001126 -0.000000553 38 1 -0.000000662 -0.000000934 -0.000000357 39 1 0.000000292 0.000000266 0.000000062 40 1 0.000000335 0.000000070 -0.000000178 41 1 0.000000597 0.000000899 0.000000381 42 1 0.000000764 0.000001010 0.000000371 43 1 0.000000300 0.000000269 0.000000035 44 1 -0.000000497 -0.000000251 0.000000123 45 1 -0.000000577 -0.000000228 0.000000155 46 1 0.000000928 0.000000062 -0.000000482 47 1 0.000000929 -0.000000385 -0.000000863 48 1 0.000000957 0.000000011 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001397 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000050 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= 1.55D-11 DEPred=-9.03D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-6.00444082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 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2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D87 -3.11563 -0.00000 0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 0.00000 0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D92 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12461 -0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 -0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.562872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972974 6.685679 2 9 0 -2.018490 10.802729 2.800186 3 9 0 2.366573 9.395208 -0.054847 4 8 0 1.083375 8.432580 4.455567 5 7 0 1.115336 11.190451 5.099049 6 7 0 2.097018 10.918157 5.982100 7 7 0 2.730062 12.575634 4.579121 8 7 0 -0.484683 7.382126 6.489050 9 7 0 3.758513 4.215862 11.982156 10 6 0 3.039217 11.773535 5.629288 11 6 0 1.511156 12.175284 4.271194 12 6 0 -0.112703 10.433350 5.106642 13 6 0 -0.057033 9.194297 4.172751 14 6 0 -1.349040 8.335058 4.371641 15 6 0 -1.352179 7.108869 3.451830 16 6 0 -1.469125 7.889817 5.802134 17 6 0 -2.181895 7.279910 8.045559 18 6 0 -0.861541 7.036553 7.767934 19 6 0 2.977802 4.698287 11.269389 20 6 0 0.125555 6.445501 8.681326 21 6 0 -0.111913 6.374154 10.061045 22 6 0 0.817369 5.800547 10.912227 23 6 0 2.015283 5.290112 10.393830 24 6 0 2.267874 5.364748 9.018332 25 6 0 1.329337 5.937672 8.175095 26 6 0 0.056486 9.651383 2.723854 27 6 0 1.173929 9.306743 1.963451 28 6 0 1.281479 9.742296 0.651785 29 6 0 0.308409 10.522346 0.047120 30 6 0 -0.810995 10.873868 0.793769 31 6 0 -0.916156 10.437337 2.103752 32 1 0 3.982972 11.823857 6.155261 33 1 0 0.886150 12.564621 3.479431 34 1 0 0.931535 8.013626 5.323170 35 1 0 -2.212460 8.963234 4.133951 36 1 0 -2.731947 7.071868 8.951968 37 1 0 -1.024042 6.787051 10.479756 38 1 0 0.627616 5.751954 11.979090 39 1 0 3.196223 4.971210 8.618315 40 1 0 1.519968 5.990397 7.109047 41 1 0 1.954611 8.701577 2.407152 42 1 0 0.428275 10.844584 -0.981052 43 1 0 -1.604695 11.481723 0.373486 44 1 0 -0.937378 11.088960 4.820663 45 1 0 -0.265808 10.108335 6.137467 46 1 0 -0.463413 6.500622 3.634183 47 1 0 -2.239523 6.496787 3.633186 48 1 0 -1.354688 7.415216 2.402882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898403 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641967 4.240219 4.787180 0.000000 5 N 5.430688 3.905888 5.599208 2.832127 0.000000 6 N 5.895803 5.203394 6.231915 3.088020 1.348193 7 N 7.617024 5.371829 5.632130 4.460016 2.190068 8 N 2.554162 5.259354 7.416519 2.774403 4.358383 9 N 9.345096 12.691302 13.177730 9.032531 10.149307 10 C 7.181372 5.875941 6.198247 4.045357 2.079052 11 C 6.595168 4.062779 5.212983 3.771581 1.346074 12 C 4.082157 3.014665 5.819409 2.420244 1.442685 13 C 4.030379 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875670 2.435815 3.841294 15 C 3.714196 3.809620 5.599397 2.948155 5.045916 16 C 1.736538 4.218833 7.161216 2.936510 4.250642 17 C 1.714008 6.320672 9.527834 4.987852 5.903048 18 C 2.541483 6.340436 8.785208 4.086975 5.318445 19 C 8.186119 11.573874 12.274893 7.997623 9.148228 20 C 3.980877 7.626938 9.489134 4.766859 6.027183 21 C 4.697982 8.715927 10.844397 6.089927 7.023124 22 C 6.071661 9.943295 11.644670 6.977593 7.933025 23 C 6.761599 10.213897 11.231655 6.782811 7.978635 24 C 6.292323 9.306444 9.928591 5.624363 7.115331 25 C 4.977393 7.985385 8.986788 4.485526 6.090939 26 C 5.255759 2.374225 3.622611 2.353468 3.021828 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585748 4.077983 1.340607 4.027824 4.680055 29 C 7.827123 3.615583 2.348804 4.939848 5.159407 30 C 6.910545 2.342822 3.606040 4.791377 4.727199 31 C 5.590321 1.354131 4.064713 3.680789 3.696748 32 H 7.958651 6.951027 6.861233 4.774660 3.120917 33 H 6.794833 3.464472 4.972720 4.250353 2.136359 34 H 4.125038 4.779874 5.735083 0.975353 3.190021 35 H 2.837852 2.280415 6.220946 3.353738 4.118997 36 H 2.449669 7.229991 10.607334 6.051928 6.827100 37 H 4.422244 8.722981 11.369988 6.590889 7.274536 38 H 6.770292 10.805761 12.693026 7.999804 8.783512 39 H 7.118047 9.749383 9.771582 5.811513 7.442734 40 H 4.918928 7.365154 7.976895 3.632606 5.589667 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861001 4.504017 2.591438 5.983624 6.128565 43 H 7.348248 2.553650 4.506439 5.760762 5.460252 44 H 4.157623 2.309342 6.128253 3.357542 2.073989 45 H 3.482604 3.832952 6.766294 2.730794 2.038834 46 H 4.209662 4.649939 5.476896 2.607621 5.160695 47 H 3.466769 4.391341 6.574082 3.932589 5.952672 48 H 4.608272 3.474726 4.879405 3.345549 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407459 6.399605 0.000000 9 N 9.147786 11.213761 7.629165 0.000000 10 C 1.320563 1.357126 5.695747 9.899229 0.000000 11 C 2.202454 1.319406 5.645939 11.307606 2.083457 12 C 2.425764 3.598468 3.370369 10.045704 3.464658 13 C 3.299299 4.400736 2.971883 10.016487 4.284942 14 C 4.597966 5.887665 2.477622 10.048623 5.715032 15 C 5.727992 6.915272 3.170477 10.356405 6.766445 16 C 4.681945 6.409822 1.303353 8.889253 5.953007 17 C 5.983627 8.011754 2.305145 7.757167 7.300071 18 C 5.197030 7.331409 1.377311 6.860092 6.498363 19 C 8.210846 10.337972 6.484091 1.162016 9.048406 20 C 5.583649 7.822409 2.460840 5.391211 6.796492 21 C 6.493468 8.751381 3.730163 4.830020 7.663120 22 C 7.220359 9.469342 4.874548 3.508034 8.277840 23 C 7.151568 9.348828 5.086615 2.591456 8.110738 24 C 6.331528 8.480395 4.247782 3.510869 7.290620 25 C 5.495797 7.678255 2.867030 4.833140 6.592580 26 C 4.047796 4.375073 4.429345 11.356322 4.673516 27 C 4.426995 4.466421 5.190009 11.531331 4.796114 28 C 5.519059 5.054717 6.539373 12.847353 5.656068 29 C 6.211262 5.533482 7.210301 13.932697 6.339036 30 C 5.947881 5.455638 6.688421 13.798169 6.246261 31 C 4.934774 4.898436 5.362026 12.575459 5.464413 32 H 2.099309 2.149225 6.308750 9.585650 1.081598 33 H 3.231160 2.146963 6.147783 12.257593 3.143787 34 H 3.198256 4.959862 1.940037 8.170490 4.321220 35 H 5.080254 6.138089 3.321387 10.944606 6.141167 36 H 6.850763 8.902066 3.348495 7.711348 8.151822 37 H 6.858277 9.078463 4.070719 5.633920 8.056186 38 H 8.050632 10.283113 5.833970 3.487421 9.077182 39 H 6.597277 8.623205 4.888288 3.493157 7.431726 40 H 5.087810 7.157527 2.517922 5.648651 6.159747 41 H 4.208772 4.508557 4.934876 10.726435 4.582079 42 H 7.160699 6.261812 8.283993 14.935703 7.167745 43 H 6.743652 6.137925 7.447231 14.707752 7.019581 44 H 3.253562 3.964676 4.090117 10.980794 4.115315 45 H 2.502578 4.182253 2.757487 9.223708 3.735548 46 H 5.619887 6.927984 2.987937 9.629821 6.637203 47 H 6.623556 7.908473 3.466879 10.530164 7.726162 48 H 6.082407 6.931891 4.177891 11.320035 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200635 4.781524 4.814411 3.912116 4.671191 18 C 6.653078 4.379665 4.269477 3.668593 4.344503 19 C 10.345593 8.967811 8.932335 8.917769 9.256018 20 C 7.362036 5.360790 5.283604 4.931353 5.474613 21 C 8.355229 6.404934 6.529029 6.143692 6.764599 22 C 9.231573 7.485500 7.596226 7.341412 7.878843 23 C 9.227482 7.676951 7.631446 7.540366 7.927108 24 C 8.336148 6.830753 6.599264 6.595191 6.865325 25 C 7.360795 5.630808 5.342881 5.233299 5.556209 26 C 3.298545 2.513519 1.523522 2.534446 2.996441 27 C 3.697015 3.578312 2.531584 3.620625 3.664307 28 C 4.367185 4.718798 3.806458 4.768363 4.659544 29 C 4.692718 5.077797 4.349494 5.121801 5.099159 30 C 4.379332 4.391189 3.847979 4.419979 4.640408 31 C 3.689188 3.108521 2.562031 3.122545 3.617475 32 H 3.127792 4.450580 5.212156 6.616900 7.616002 33 H 1.081251 2.861440 3.567824 4.866344 5.897126 34 H 4.331514 2.644312 1.922164 2.491937 3.088017 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121480 5.739907 5.873737 4.948482 5.670683 37 H 8.602705 6.557163 6.819696 6.309597 7.042939 38 H 10.072312 8.348298 8.559053 8.273625 8.858610 39 H 8.581119 7.288060 6.941266 7.071714 7.207643 40 H 6.804875 5.139559 4.623174 4.606737 4.782828 41 H 3.967108 3.815766 2.721548 3.861045 3.816141 42 H 5.525349 6.125504 5.433292 6.173159 6.064324 43 H 5.038023 5.072267 4.697020 5.094321 5.353673 44 H 2.734471 1.091648 2.187360 2.820471 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170090 46 H 6.042060 4.213962 2.776883 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423041 25 C 4.156104 3.761267 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755246 10.300167 6.765643 27 C 4.871232 7.236134 6.556594 10.540034 7.376696 28 C 6.125652 8.527966 7.909056 11.876577 8.756630 29 C 6.573433 8.982763 8.551638 12.922254 9.550059 30 C 5.866977 8.208798 7.960309 12.737010 9.094016 31 C 4.524784 6.846642 6.606911 11.493847 7.764303 32 H 6.732513 7.888362 6.999165 8.828275 7.084306 33 H 5.726784 7.628275 7.211464 11.266662 8.067332 34 H 2.451103 4.200379 3.185383 7.108882 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603451 2.937839 37 H 4.826421 2.740228 2.728120 4.582708 2.161615 38 H 6.864515 5.069583 4.647754 2.671565 3.407098 39 H 6.181797 5.880671 4.631872 2.674021 3.406832 40 H 3.774982 4.030345 2.683311 4.593831 2.150249 41 H 4.889461 7.136067 6.280207 9.778165 6.913797 42 H 7.638219 10.049855 9.628577 13.940961 10.620976 43 H 6.510790 8.766361 8.659658 13.628463 9.868004 44 H 3.388297 5.143698 5.011403 9.887133 6.131578 45 H 2.546026 3.913080 3.528338 8.131805 4.476689 46 H 2.764296 4.797990 4.187317 8.566607 5.081691 47 H 2.690424 4.481700 4.391619 9.421607 5.574939 48 H 3.434131 5.704593 5.400959 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037597 9.080602 9.038037 7.930065 6.717725 27 C 8.707726 9.617751 9.376166 8.155206 7.068190 28 C 10.090595 11.001339 10.736287 9.493946 8.430756 29 C 10.847252 11.857697 11.719390 10.531997 9.387519 30 C 10.325626 11.435617 11.459815 10.366932 9.134058 31 C 8.970774 10.104166 10.188850 9.147712 7.883554 32 H 7.856367 8.302412 8.032876 7.270408 6.765256 33 H 9.090415 10.050069 10.099620 9.188403 8.134010 34 H 5.120948 6.012346 5.856930 4.738837 3.549831 35 H 6.800447 8.070160 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262536 9.057902 8.684976 7.412170 6.426454 42 H 11.924952 12.924542 12.757692 11.549910 10.427115 43 H 11.052803 12.215040 12.322645 11.275972 10.010502 44 H 7.097351 8.255519 8.567673 7.788495 6.551791 45 H 5.418695 6.521399 6.821677 6.100865 4.908243 46 H 6.437710 7.422966 7.300829 6.143224 4.914341 47 H 6.771937 7.925514 8.078721 7.113222 5.803301 48 H 7.827884 8.929386 8.929055 7.816109 6.534950 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638958 6.474505 7.246084 7.254667 33 H 3.121889 3.604827 4.014646 4.035521 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295112 8.312034 9.598532 10.022269 9.203340 37 H 8.338223 9.149173 10.518457 11.160992 10.515028 38 H 10.059380 10.641804 12.027394 12.854199 12.386081 39 H 8.155161 8.195959 9.481304 10.612256 10.588801 40 H 5.896992 6.131480 7.471938 8.478045 8.316514 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910843 4.965859 4.034615 45 H 3.459109 4.487516 5.711462 6.131351 5.425715 46 H 3.320585 3.653293 4.737911 5.443987 5.226284 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188241 3.928234 4.239076 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506813 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951919 4.910498 0.000000 35 H 2.824020 7.117039 4.795807 3.492951 0.000000 36 H 7.843567 8.688677 8.556262 5.241773 5.201963 37 H 9.137487 8.315099 9.275435 5.649703 6.813028 38 H 11.038947 9.057781 10.896030 7.036248 8.940054 39 H 9.446150 7.324233 9.455393 5.024250 8.080819 40 H 7.124812 6.403542 7.536329 2.762075 5.623164 41 H 3.368415 5.283105 4.149036 3.165932 4.518272 42 H 3.389596 8.032547 4.802509 6.928984 6.056089 43 H 2.135099 8.047857 4.125999 6.554353 4.566537 44 H 2.794042 5.150831 2.702172 3.633597 2.572182 45 H 4.099031 4.582080 3.798092 2.546472 3.019072 46 H 4.247931 7.379905 6.214285 2.662281 3.061599 47 H 4.429266 8.570763 6.827303 3.900315 2.516914 48 H 3.068388 7.874457 5.718101 3.756727 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309155 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298197 4.957104 4.301407 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815028 10.103622 7.350904 5.444927 42 H 11.085363 12.244302 13.926231 11.589043 9.497612 43 H 9.711224 11.158575 13.134059 11.550446 9.235040 44 H 6.035328 7.109097 9.065092 8.302751 6.104964 45 H 4.819065 5.519178 7.341717 6.673104 4.592426 46 H 5.809596 6.874461 8.449161 6.369742 4.033461 47 H 5.372396 6.959681 8.856036 7.531682 5.145076 48 H 6.701138 8.108009 9.919664 8.081805 5.695766 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965286 4.514085 0.000000 45 H 4.563385 7.190072 6.074726 1.773866 0.000000 46 H 3.492370 6.400430 6.061851 4.762900 4.395575 47 H 4.894386 6.878348 5.989844 4.918712 4.817702 48 H 3.550522 5.137171 4.551640 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211001739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000012 0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3182. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2813 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3288 3006. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 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 0.000000058 -0.000001132 -0.000000736 2 9 -0.000000057 -0.000000207 -0.000000094 3 9 0.000000930 0.000001377 0.000000581 4 8 0.000000318 0.000000354 0.000000064 5 7 -0.000001241 0.000000747 0.000000792 6 7 -0.000000320 0.000000025 0.000000542 7 7 -0.000001320 0.000001003 0.000001682 8 7 0.000000274 -0.000000343 -0.000000503 9 7 -0.000000346 -0.000000070 -0.000000001 10 6 -0.000000655 0.000000811 0.000000979 11 6 -0.000000135 -0.000000007 0.000000174 12 6 -0.000000584 -0.000000064 0.000000231 13 6 0.000000078 0.000000109 0.000000057 14 6 0.000000354 -0.000000232 -0.000000355 15 6 0.000000815 -0.000000109 -0.000000524 16 6 -0.000000165 -0.000000494 -0.000000587 17 6 -0.000000344 -0.000001059 -0.000000827 18 6 -0.000000308 -0.000000671 -0.000000212 19 6 0.000000158 -0.000000361 0.000000301 20 6 -0.000000123 -0.000000551 -0.000000307 21 6 -0.000000435 -0.000000814 -0.000000417 22 6 -0.000000590 -0.000000626 -0.000000291 23 6 -0.000000368 -0.000000245 -0.000000192 24 6 0.000000128 -0.000000061 -0.000000211 25 6 0.000000063 -0.000000141 -0.000000240 26 6 0.000000232 0.000000348 0.000000170 27 6 0.000000588 0.000000734 0.000000260 28 6 0.000000682 0.000001016 0.000000356 29 6 0.000000641 0.000000807 0.000000316 30 6 0.000000422 0.000000401 0.000000093 31 6 0.000000193 0.000000219 -0.000000005 32 1 -0.000001040 0.000000861 0.000001322 33 1 -0.000000657 0.000000390 0.000000747 34 1 0.000000187 0.000000154 0.000000095 35 1 0.000000148 -0.000000433 -0.000000499 36 1 -0.000000308 -0.000001344 -0.000000928 37 1 -0.000000584 -0.000001111 -0.000000578 38 1 -0.000000619 -0.000000921 -0.000000329 39 1 0.000000314 0.000000232 0.000000067 40 1 0.000000312 0.000000055 -0.000000203 41 1 0.000000621 0.000000873 0.000000392 42 1 0.000000761 0.000001005 0.000000401 43 1 0.000000313 0.000000264 0.000000058 44 1 -0.000000598 -0.000000203 0.000000074 45 1 -0.000000584 -0.000000291 0.000000167 46 1 0.000000930 0.000000063 -0.000000484 47 1 0.000000911 -0.000000398 -0.000000850 48 1 0.000000952 0.000000042 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001682 RMS 0.000000579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000077 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= 2.73D-11 DEPred=-8.56D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.20902886D-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= 2.41177667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70126 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87256 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00363 0.00000 0.00000 0.00001 0.00001 0.00365 D9 3.10720 0.00000 0.00000 0.00001 0.00001 3.10721 D10 -0.00517 -0.00000 0.00000 -0.00002 -0.00002 -0.00519 D11 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10431 -0.00000 0.00000 -0.00001 -0.00001 -3.10433 D13 0.04525 0.00000 0.00000 0.00000 0.00000 0.04525 D14 -1.58356 0.00000 0.00000 0.00000 0.00000 -1.58356 D15 2.55361 0.00000 0.00000 0.00000 0.00000 2.55361 D16 0.51160 0.00000 0.00000 0.00000 0.00000 0.51161 D17 1.51154 -0.00000 0.00000 -0.00000 -0.00000 1.51154 D18 -0.63447 -0.00000 0.00000 -0.00000 -0.00000 -0.63447 D19 -2.67647 -0.00000 0.00000 -0.00000 -0.00000 -2.67648 D20 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 -0.00000 0.00000 -0.00001 -0.00001 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00001 -0.00001 -0.00190 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 0.00001 0.00001 0.00415 D25 3.13741 -0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01294 0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 0.00000 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0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 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 0.000019 0.000004 NO Predicted change in Energy=-2.086611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961780 7.972952 6.685668 2 9 0 -2.018488 10.802733 2.800191 3 9 0 2.366571 9.395213 -0.054848 4 8 0 1.083373 8.432576 4.455564 5 7 0 1.115336 11.190442 5.099056 6 7 0 2.097016 10.918143 5.982108 7 7 0 2.730062 12.575631 4.579143 8 7 0 -0.484684 7.382123 6.489045 9 7 0 3.758523 4.215888 11.982161 10 6 0 3.039214 11.773526 5.629306 11 6 0 1.511162 12.175274 4.271202 12 6 0 -0.112705 10.433344 5.106644 13 6 0 -0.057034 9.194293 4.172750 14 6 0 -1.349042 8.335055 4.371637 15 6 0 -1.352181 7.108870 3.451820 16 6 0 -1.469128 7.889808 5.802127 17 6 0 -2.181900 7.279890 8.045549 18 6 0 -0.861544 7.036545 7.767927 19 6 0 2.977809 4.698307 11.269392 20 6 0 0.125555 6.445500 8.681322 21 6 0 -0.111899 6.374185 10.061045 22 6 0 0.817385 5.800585 10.912229 23 6 0 2.015287 5.290125 10.393830 24 6 0 2.267865 5.364729 9.018327 25 6 0 1.329326 5.937647 8.175088 26 6 0 0.056485 9.651384 2.723855 27 6 0 1.173927 9.306744 1.963450 28 6 0 1.281478 9.742301 0.651785 29 6 0 0.308409 10.522356 0.047124 30 6 0 -0.810994 10.873877 0.793774 31 6 0 -0.916156 10.437342 2.103755 32 1 0 3.982966 11.823850 6.155286 33 1 0 0.886160 12.564612 3.479437 34 1 0 0.931536 8.013621 5.323167 35 1 0 -2.212461 8.963233 4.133948 36 1 0 -2.731952 7.071841 8.951956 37 1 0 -1.024019 6.787104 10.479756 38 1 0 0.627644 5.752018 11.979095 39 1 0 3.196206 4.971172 8.618310 40 1 0 1.519946 5.990349 7.109037 41 1 0 1.954608 8.701575 2.407149 42 1 0 0.428275 10.844596 -0.981048 43 1 0 -1.604693 11.481736 0.373494 44 1 0 -0.937377 11.088956 4.820664 45 1 0 -0.265814 10.108328 6.137468 46 1 0 -0.463416 6.500622 3.634171 47 1 0 -2.239526 6.496788 3.633174 48 1 0 -1.354690 7.415221 2.402874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898407 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641970 4.240219 4.787179 0.000000 5 N 5.430695 3.905886 5.599211 2.832125 0.000000 6 N 5.895808 5.203392 6.231919 3.088018 1.348193 7 N 7.617031 5.371831 5.632145 4.460018 2.190068 8 N 2.554161 5.259351 7.416517 2.774401 4.358375 9 N 9.345096 12.691294 13.177728 9.032526 10.149285 10 C 7.181378 5.875941 6.198260 4.045360 2.079053 11 C 6.595177 4.062779 5.212981 3.771576 1.346074 12 C 4.082165 3.014661 5.819409 2.420245 1.442685 13 C 4.030382 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875668 2.435816 3.841293 15 C 3.714191 3.809621 5.599393 2.948156 5.045915 16 C 1.736538 4.218833 7.161215 2.936511 4.250642 17 C 1.714008 6.320673 9.527833 4.987854 5.903050 18 C 2.541483 6.340434 8.785206 4.086974 5.318439 19 C 8.186119 11.573866 12.274891 7.997618 9.148206 20 C 3.980877 7.626933 9.489132 4.766856 6.027170 21 C 4.697982 8.715912 10.844386 6.089915 7.023089 22 C 6.071662 9.943280 11.644659 6.977581 7.932989 23 C 6.761599 10.213890 11.231652 6.782806 7.978615 24 C 6.292321 9.306446 9.928598 5.624368 7.115332 25 C 4.977391 7.985389 8.986795 4.485535 6.090946 26 C 5.255761 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642537 3.658384 28 C 7.585748 4.077983 1.340607 4.027823 4.680057 29 C 7.827124 3.615584 2.348804 4.939848 5.159408 30 C 6.910547 2.342822 3.606040 4.791376 4.727199 31 C 5.590324 1.354131 4.064713 3.680789 3.696747 32 H 7.958656 6.951028 6.861251 4.774665 3.120918 33 H 6.794843 3.464473 4.972713 4.250346 2.136359 34 H 4.125042 4.779874 5.735082 0.975353 3.190016 35 H 2.837853 2.280415 6.220945 3.353738 4.118996 36 H 2.449670 7.229993 10.607333 6.051930 6.827104 37 H 4.422245 8.722956 11.369969 6.590870 7.274487 38 H 6.770293 10.805740 12.693010 7.999787 8.783464 39 H 7.118045 9.749392 9.771596 5.811525 7.442748 40 H 4.918925 7.365169 7.976912 3.632628 5.589697 41 H 6.558009 4.511634 2.590806 2.242190 3.761011 42 H 8.861002 4.504018 2.591438 5.983623 6.128566 43 H 7.348251 2.553651 4.506439 5.760762 5.460251 44 H 4.157635 2.309336 6.128250 3.357542 2.073989 45 H 3.482611 3.832947 6.766296 2.730797 2.038835 46 H 4.209657 4.649940 5.476892 2.607622 5.160694 47 H 3.466762 4.391342 6.574078 3.932589 5.952671 48 H 4.608268 3.474727 4.879400 3.345550 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407449 6.399598 0.000000 9 N 9.147757 11.213728 7.629165 0.000000 10 C 1.320563 1.357126 5.695739 9.899194 0.000000 11 C 2.202454 1.319406 5.645931 11.307579 2.083457 12 C 2.425765 3.598469 3.370364 10.045690 3.464659 13 C 3.299298 4.400739 2.971880 10.016480 4.284945 14 C 4.597964 5.887668 2.477623 10.048623 5.715033 15 C 5.727991 6.915276 3.170481 10.356415 6.766448 16 C 4.681943 6.409823 1.303353 8.889254 5.953007 17 C 5.983627 8.011754 2.305145 7.757167 7.300070 18 C 5.197021 7.331402 1.377311 6.860093 6.498354 19 C 8.210818 10.337942 6.484092 1.162016 9.048373 20 C 5.583632 7.822393 2.460840 5.391211 6.796475 21 C 6.493426 8.751338 3.730159 4.830021 7.663074 22 C 7.220315 9.469295 4.874546 3.508035 8.277791 23 C 7.151542 9.348801 5.086615 2.591457 8.110709 24 C 6.331526 8.480395 4.247784 3.510869 7.290619 25 C 5.495803 7.678262 2.867034 4.833141 6.592587 26 C 4.047797 4.375081 4.429342 11.356317 4.673522 27 C 4.426998 4.466433 5.190007 11.531327 4.796124 28 C 5.519062 5.054730 6.539371 12.847350 5.656079 29 C 6.211264 5.533493 7.210299 13.932693 6.339045 30 C 5.947881 5.455645 6.688419 13.798163 6.246266 31 C 4.934774 4.898441 5.362024 12.575452 5.464417 32 H 2.099310 2.149225 6.308742 9.585610 1.081598 33 H 3.231160 2.146963 6.147776 12.257568 3.143788 34 H 3.198248 4.959859 1.940037 8.170485 4.321217 35 H 5.080253 6.138091 3.321386 10.944605 6.141168 36 H 6.850765 8.902067 3.348495 7.711347 8.151823 37 H 6.858219 9.078402 4.070712 5.633922 8.056123 38 H 8.050574 10.283051 5.833966 3.487421 9.077116 39 H 6.597291 8.623222 4.888292 3.493157 7.431743 40 H 5.087842 7.157562 2.517929 5.648652 6.159782 41 H 4.208775 4.508570 4.934874 10.726432 4.582091 42 H 7.160701 6.261823 8.283991 14.935699 7.167754 43 H 6.743652 6.137931 7.447229 14.707745 7.019585 44 H 3.253563 3.964674 4.090115 10.980782 4.115315 45 H 2.502579 4.182252 2.757482 9.223695 3.735549 46 H 5.619886 6.927988 2.987943 9.629834 6.637206 47 H 6.623554 7.908476 3.466885 10.530179 7.726164 48 H 6.082405 6.931896 4.177895 11.320045 6.979333 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876953 3.914954 2.558541 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200638 4.781527 4.814412 3.912116 4.671191 18 C 6.653072 4.379661 4.269475 3.668593 4.344506 19 C 10.345567 8.967797 8.932328 8.917769 9.256028 20 C 7.362023 5.360783 5.283599 4.931353 5.474619 21 C 8.355193 6.404909 6.529015 6.143688 6.764607 22 C 9.231535 7.485475 7.596212 7.341409 7.878852 23 C 9.227459 7.676939 7.631440 7.540366 7.927116 24 C 8.336146 6.830757 6.599268 6.595194 6.865330 25 C 7.360801 5.630816 5.342887 5.233303 5.556213 26 C 3.298544 2.513518 1.523521 2.534445 2.996440 27 C 3.697014 3.578312 2.531584 3.620624 3.664303 28 C 4.367183 4.718798 3.806458 4.768362 4.659540 29 C 4.692717 5.077795 4.349493 5.121800 5.099157 30 C 4.379332 4.391187 3.847978 4.419979 4.640406 31 C 3.689187 3.108519 2.562030 3.122545 3.617474 32 H 3.127793 4.450581 5.212160 6.616902 7.616006 33 H 1.081251 2.861440 3.567821 4.866343 5.897122 34 H 4.331507 2.644311 1.922165 2.491940 3.088022 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121485 5.739912 5.873738 4.948482 5.670682 37 H 8.602654 6.557125 6.819673 6.309589 7.042947 38 H 10.072261 8.348264 8.559034 8.273620 8.858621 39 H 8.581131 7.288073 6.941277 7.071720 7.207648 40 H 6.804902 5.139585 4.623192 4.606745 4.782827 41 H 3.967106 3.815768 2.721548 3.861043 3.816137 42 H 5.525348 6.125502 5.433292 6.173158 6.064322 43 H 5.038023 5.072264 4.697019 5.094320 5.353672 44 H 2.734472 1.091648 2.187360 2.820472 4.229288 45 H 3.303462 1.091639 2.176962 2.726910 4.170089 46 H 6.042057 4.213962 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171984 1.093121 48 H 5.861899 4.238156 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736402 6.609110 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719911 3.027776 2.501814 3.716850 1.401822 22 C 5.975461 4.404759 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429443 2.799761 24 C 5.539412 4.941108 3.761870 2.452638 2.423041 25 C 4.156106 3.761264 2.484606 3.718626 1.401161 26 C 3.860882 6.241376 5.755244 10.300161 6.765640 27 C 4.871231 7.236134 6.556592 10.540030 7.376693 28 C 6.125650 8.527965 7.909054 11.876573 8.756627 29 C 6.573433 8.982763 8.551636 12.922250 9.550056 30 C 5.866977 8.208798 7.960307 12.737004 9.094013 31 C 4.524783 6.846643 6.606909 11.493841 7.764300 32 H 6.732513 7.888360 6.999155 8.828237 7.084287 33 H 5.726785 7.628280 7.211460 11.266639 8.067321 34 H 2.451106 4.200381 3.185383 7.108877 3.792863 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490733 1.080471 2.213955 6.603450 2.937838 37 H 4.826415 2.740235 2.728119 4.582710 2.161614 38 H 6.864512 5.069587 4.647754 2.671566 3.407098 39 H 6.181801 5.880668 4.631873 2.674021 3.406833 40 H 3.774986 4.030339 2.683310 4.593832 2.150249 41 H 4.889460 7.136066 6.280206 9.778162 6.913795 42 H 7.638219 10.049855 9.628575 13.940957 10.620974 43 H 6.510790 8.766362 8.659656 13.628456 9.868001 44 H 3.388301 5.143705 5.011402 9.887122 6.131574 45 H 2.546026 3.913083 3.528334 8.131793 4.476681 46 H 2.764295 4.797989 4.187321 8.566619 5.081698 47 H 2.690423 4.481699 4.391624 9.421622 5.574948 48 H 3.434131 5.704592 5.400962 10.235591 6.523067 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037583 9.080589 9.038031 7.930069 6.717731 27 C 8.707714 9.617739 9.376162 8.155211 7.068197 28 C 10.090583 11.001328 10.736284 9.493952 8.430763 29 C 10.847239 11.857684 11.719386 10.532002 9.387525 30 C 10.325612 11.435604 11.459809 10.366936 9.134064 31 C 8.970759 10.104152 10.188844 9.147715 7.883560 32 H 7.856317 8.302356 8.032843 7.270407 6.765263 33 H 9.090384 10.050034 10.099600 9.188402 8.134015 34 H 5.120937 6.012334 5.856925 4.738841 3.549839 35 H 6.800442 8.070155 8.399506 7.541864 6.166785 36 H 2.929416 4.249300 5.271602 5.283636 4.287645 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262525 9.057892 8.684973 7.412176 6.426461 42 H 11.924939 12.924530 12.757688 11.549915 10.427122 43 H 11.052789 12.215026 12.322639 11.275975 10.010507 44 H 7.097329 8.255497 8.567663 7.788500 6.551801 45 H 5.418668 6.521373 6.821665 6.100869 4.908253 46 H 6.437721 7.422979 7.300839 6.143231 4.914345 47 H 6.771953 7.925531 8.078734 7.113228 5.803303 48 H 7.827891 8.929394 8.929063 7.816115 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649034 5.638972 6.474519 7.246095 7.254675 33 H 3.121884 3.604820 4.014640 4.035515 3.598847 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036916 4.993998 5.048543 4.095294 36 H 7.295113 8.312033 9.598532 10.022270 9.203342 37 H 8.338200 9.149153 10.518437 11.160971 10.515005 38 H 10.059361 10.641787 12.027377 12.854181 12.386062 39 H 8.155172 8.195971 9.481317 10.612268 10.588812 40 H 5.897010 6.131498 7.471955 8.478061 8.316530 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974614 4.910840 4.965854 4.034609 45 H 3.459108 4.487518 5.711463 6.131350 5.425712 46 H 3.320584 3.653290 4.737908 5.443985 5.226283 47 H 4.006245 4.726044 5.640878 5.962962 5.409418 48 H 2.663619 3.188237 3.928230 4.239073 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506819 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433170 4.951917 4.910491 0.000000 35 H 2.824020 7.117040 4.795808 3.492954 0.000000 36 H 7.843569 8.688675 8.556269 5.241775 5.201965 37 H 9.137464 8.315030 9.275389 5.649685 6.813018 38 H 11.038927 9.057707 10.895983 7.036233 8.940046 39 H 9.446161 7.324252 9.455404 5.024260 8.080825 40 H 7.124829 6.403580 7.536353 2.762099 5.623172 41 H 3.368415 5.283121 4.149029 3.165931 4.518270 42 H 3.389596 8.032560 4.802503 6.928984 6.056088 43 H 2.135099 8.047862 4.125997 6.554353 4.566536 44 H 2.794037 5.150831 2.702172 3.633598 2.572182 45 H 4.099028 4.582080 3.798093 2.546474 3.019068 46 H 4.247930 7.379911 6.214280 2.662286 3.061599 47 H 4.429266 8.570766 6.827301 3.900320 2.516914 48 H 3.068387 7.874463 5.718096 3.756731 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309174 0.000000 38 H 4.710880 2.459148 0.000000 39 H 6.298189 4.957105 4.301408 0.000000 40 H 4.758636 4.297478 4.956861 2.475171 0.000000 41 H 8.213062 8.815010 10.103607 7.350918 5.444945 42 H 11.085364 12.244281 13.926213 11.589056 9.497628 43 H 9.711226 11.158552 13.134038 11.550457 9.235055 44 H 6.035337 7.109062 9.065061 8.302765 6.104989 45 H 4.819070 5.519136 7.341682 6.673119 4.592454 46 H 5.809594 6.874472 8.449176 6.369747 4.033459 47 H 5.372394 6.959700 8.856057 7.531684 5.145069 48 H 6.701137 8.108014 9.919673 8.081811 5.695768 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965281 4.514079 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492366 6.400428 6.061850 4.762900 4.395576 47 H 4.894382 6.878346 5.989844 4.918713 4.817702 48 H 3.550518 5.137169 4.551639 4.417713 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213642502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000033 -0.000000 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2202 1115. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000409 -0.000000980 -0.000000867 2 9 -0.000000022 -0.000000206 -0.000000222 3 9 0.000000952 0.000001387 0.000000556 4 8 0.000000146 0.000000363 0.000000210 5 7 0.000000090 -0.000000378 0.000000265 6 7 -0.000001201 0.000000819 0.000000954 7 7 -0.000000318 0.000000387 0.000000338 8 7 -0.000000139 -0.000000390 -0.000000134 9 7 -0.000000168 -0.000000135 0.000000143 10 6 -0.000001236 0.000000581 0.000001323 11 6 -0.000001445 0.000001179 0.000001668 12 6 -0.000000214 -0.000000058 0.000000159 13 6 0.000000125 0.000000075 0.000000042 14 6 0.000000241 -0.000000341 -0.000000450 15 6 0.000000786 -0.000000192 -0.000000619 16 6 0.000000419 -0.000000585 -0.000000249 17 6 0.000000010 -0.000001040 -0.000000674 18 6 0.000000191 -0.000000709 -0.000000813 19 6 -0.000000623 0.000000002 -0.000000353 20 6 -0.000000122 -0.000000543 -0.000000464 21 6 -0.000000372 -0.000000811 -0.000000535 22 6 -0.000000303 -0.000000794 -0.000000326 23 6 -0.000000050 -0.000000373 -0.000000121 24 6 -0.000000018 0.000000023 0.000000028 25 6 0.000000089 -0.000000161 -0.000000098 26 6 0.000000379 0.000000329 0.000000040 27 6 0.000000463 0.000000783 0.000000383 28 6 0.000000758 0.000000944 0.000000407 29 6 0.000000616 0.000000835 0.000000278 30 6 0.000000303 0.000000435 0.000000161 31 6 0.000000252 0.000000130 0.000000039 32 1 -0.000000965 0.000000845 0.000001247 33 1 -0.000000631 0.000000516 0.000000722 34 1 0.000000114 0.000000226 -0.000000017 35 1 0.000000176 -0.000000509 -0.000000453 36 1 -0.000000451 -0.000001356 -0.000000782 37 1 -0.000000656 -0.000001148 -0.000000523 38 1 -0.000000691 -0.000000930 -0.000000377 39 1 0.000000205 0.000000307 0.000000083 40 1 0.000000319 0.000000048 0.000000002 41 1 0.000000574 0.000000927 0.000000357 42 1 0.000000767 0.000001022 0.000000340 43 1 0.000000292 0.000000278 0.000000017 44 1 -0.000000481 -0.000000287 0.000000186 45 1 -0.000000523 -0.000000200 0.000000004 46 1 0.000000897 0.000000091 -0.000000485 47 1 0.000000932 -0.000000401 -0.000000873 48 1 0.000000942 -0.000000005 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001668 RMS 0.000000593 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 0.000000100 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -1.59D-11 DEPred=-2.09D-11 R= 7.63D-01 Trust test= 7.63D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.97961544D-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= 2.41177668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70126 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.886017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961775 7.972969 6.685677 2 9 0 -2.018491 10.802729 2.800186 3 9 0 2.366573 9.395210 -0.054847 4 8 0 1.083374 8.432580 4.455567 5 7 0 1.115336 11.190449 5.099050 6 7 0 2.097016 10.918155 5.982104 7 7 0 2.730066 12.575627 4.579122 8 7 0 -0.484683 7.382127 6.489050 9 7 0 3.758515 4.215868 11.982157 10 6 0 3.039217 11.773530 5.629292 11 6 0 1.511159 12.175282 4.271196 12 6 0 -0.112704 10.433350 5.106642 13 6 0 -0.057034 9.194297 4.172751 14 6 0 -1.349041 8.335058 4.371641 15 6 0 -1.352180 7.108870 3.451829 16 6 0 -1.469126 7.889816 5.802134 17 6 0 -2.181895 7.279905 8.045557 18 6 0 -0.861541 7.036551 7.767933 19 6 0 2.977803 4.698291 11.269390 20 6 0 0.125556 6.445501 8.681326 21 6 0 -0.111912 6.374157 10.061044 22 6 0 0.817370 5.800551 10.912226 23 6 0 2.015284 5.290115 10.393830 24 6 0 2.267874 5.364748 9.018332 25 6 0 1.329337 5.937671 8.175094 26 6 0 0.056485 9.651384 2.723854 27 6 0 1.173928 9.306744 1.963451 28 6 0 1.281479 9.742297 0.651784 29 6 0 0.308408 10.522348 0.047120 30 6 0 -0.810996 10.873869 0.793769 31 6 0 -0.916157 10.437338 2.103752 32 1 0 3.982972 11.823851 6.155265 33 1 0 0.886154 12.564619 3.479432 34 1 0 0.931534 8.013626 5.323170 35 1 0 -2.212461 8.963234 4.133951 36 1 0 -2.731948 7.071861 8.951965 37 1 0 -1.024041 6.787055 10.479755 38 1 0 0.627618 5.751961 11.979090 39 1 0 3.196223 4.971209 8.618316 40 1 0 1.519967 5.990394 7.109046 41 1 0 1.954610 8.701578 2.407152 42 1 0 0.428274 10.844586 -0.981052 43 1 0 -1.604696 11.481725 0.373486 44 1 0 -0.937377 11.088960 4.820663 45 1 0 -0.265809 10.108335 6.137467 46 1 0 -0.463415 6.500623 3.634181 47 1 0 -2.239524 6.496788 3.633185 48 1 0 -1.354690 7.415217 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898405 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430691 3.905890 5.599208 2.832126 0.000000 6 N 5.895804 5.203395 6.231918 3.088020 1.348193 7 N 7.617027 5.371832 5.632127 4.460012 2.190068 8 N 2.554162 5.259354 7.416518 2.774402 4.358380 9 N 9.345095 12.691302 13.177730 9.032531 10.149303 10 C 7.181374 5.875943 6.198249 4.045355 2.079052 11 C 6.595172 4.062782 5.212982 3.771580 1.346074 12 C 4.082161 3.014665 5.819409 2.420244 1.442685 13 C 4.030380 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714194 3.809620 5.599397 2.948156 5.045916 16 C 1.736538 4.218834 7.161216 2.936510 4.250641 17 C 1.714008 6.320673 9.527834 4.987852 5.903049 18 C 2.541483 6.340437 8.785207 4.086974 5.318444 19 C 8.186118 11.573873 12.274893 7.997622 9.148223 20 C 3.980877 7.626938 9.489133 4.766858 6.027179 21 C 4.697981 8.715926 10.844395 6.089926 7.023119 22 C 6.071660 9.943294 11.644668 6.977592 7.933020 23 C 6.761599 10.213897 11.231654 6.782810 7.978630 24 C 6.292323 9.306444 9.928592 5.624363 7.115329 25 C 4.977393 7.985386 8.986788 4.485527 6.090937 26 C 5.255760 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642537 3.658382 28 C 7.585749 4.077983 1.340607 4.027824 4.680056 29 C 7.827124 3.615583 2.348804 4.939848 5.159408 30 C 6.910547 2.342822 3.606040 4.791377 4.727201 31 C 5.590323 1.354131 4.064713 3.680789 3.696750 32 H 7.958652 6.951029 6.861234 4.774658 3.120917 33 H 6.794838 3.464476 4.972718 4.250351 2.136359 34 H 4.125038 4.779874 5.735083 0.975353 3.190018 35 H 2.837852 2.280416 6.220947 3.353738 4.118997 36 H 2.449669 7.229993 10.607334 6.051928 6.827102 37 H 4.422243 8.722978 11.369985 6.590887 7.274531 38 H 6.770291 10.805759 12.693024 7.999802 8.783505 39 H 7.118047 9.749385 9.771584 5.811514 7.442732 40 H 4.918929 7.365157 7.976896 3.632608 5.589667 41 H 6.558010 4.511634 2.590806 2.242190 3.761008 42 H 8.861002 4.504017 2.591438 5.983624 6.128566 43 H 7.348250 2.553650 4.506439 5.760762 5.460254 44 H 4.157628 2.309343 6.128252 3.357542 2.073989 45 H 3.482608 3.832952 6.766294 2.730795 2.038834 46 H 4.209660 4.649939 5.476896 2.607621 5.160695 47 H 3.466766 4.391341 6.574082 3.932589 5.952672 48 H 4.608270 3.474726 4.879405 3.345550 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407454 6.399600 0.000000 9 N 9.147779 11.213751 7.629165 0.000000 10 C 1.320563 1.357126 5.695742 9.899219 0.000000 11 C 2.202454 1.319406 5.645936 11.307600 2.083457 12 C 2.425764 3.598468 3.370368 10.045702 3.464658 13 C 3.299299 4.400734 2.971882 10.016486 4.284942 14 C 4.597966 5.887664 2.477623 10.048623 5.715031 15 C 5.727993 6.915270 3.170478 10.356407 6.766444 16 C 4.681943 6.409821 1.303353 8.889253 5.953005 17 C 5.983626 8.011755 2.305145 7.757166 7.300070 18 C 5.197027 7.331406 1.377311 6.860092 6.498359 19 C 8.210839 10.337963 6.484091 1.162016 9.048397 20 C 5.583644 7.822403 2.460840 5.391210 6.796486 21 C 6.493461 8.751374 3.730162 4.830020 7.663111 22 C 7.220351 9.469334 4.874548 3.508034 8.277831 23 C 7.151562 9.348820 5.086615 2.591456 8.110729 24 C 6.331524 8.480388 4.247782 3.510869 7.290613 25 C 5.495794 7.678250 2.867031 4.833140 6.592575 26 C 4.047799 4.375073 4.429344 11.356322 4.673518 27 C 4.426998 4.466419 5.190008 11.531331 4.796115 28 C 5.519063 5.054715 6.539373 12.847353 5.656070 29 C 6.211265 5.533482 7.210301 13.932697 6.339039 30 C 5.947884 5.455640 6.688420 13.798168 6.246264 31 C 4.934776 4.898437 5.362026 12.575458 5.464415 32 H 2.099309 2.149225 6.308745 9.585638 1.081598 33 H 3.231161 2.146963 6.147781 12.257587 3.143787 34 H 3.198254 4.959857 1.940036 8.170490 4.321216 35 H 5.080254 6.138089 3.321386 10.944605 6.141167 36 H 6.850762 8.902067 3.348495 7.711346 8.151822 37 H 6.858268 9.078456 4.070718 5.633920 8.056177 38 H 8.050623 10.283104 5.833969 3.487421 9.077171 39 H 6.597274 8.623199 4.888289 3.493157 7.431721 40 H 5.087810 7.157524 2.517923 5.648650 6.159744 41 H 4.208774 4.508553 4.934875 10.726435 4.582079 42 H 7.160703 6.261812 8.283993 14.935703 7.167748 43 H 6.743654 6.137928 7.447231 14.707751 7.019585 44 H 3.253561 3.964677 4.090117 10.980792 4.115315 45 H 2.502576 4.182253 2.757485 9.223706 3.735548 46 H 5.619888 6.927981 2.987939 9.629823 6.637202 47 H 6.623556 7.908471 3.466880 10.530167 7.726161 48 H 6.082408 6.931890 4.177892 11.320037 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789379 2.543931 1.564331 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200636 4.781525 4.814411 3.912116 4.671190 18 C 6.653077 4.379665 4.269476 3.668593 4.344503 19 C 10.345587 8.967809 8.932334 8.917769 9.256020 20 C 7.362033 5.360790 5.283603 4.931353 5.474614 21 C 8.355223 6.404932 6.529028 6.143691 6.764599 22 C 9.231567 7.485497 7.596224 7.341412 7.878844 23 C 9.227476 7.676949 7.631445 7.540366 7.927109 24 C 8.336144 6.830753 6.599265 6.595192 6.865327 25 C 7.360793 5.630809 5.342882 5.233300 5.556211 26 C 3.298546 2.513519 1.523522 2.534446 2.996441 27 C 3.697015 3.578311 2.531584 3.620625 3.664307 28 C 4.367185 4.718798 3.806458 4.768363 4.659544 29 C 4.692720 5.077797 4.349494 5.121802 5.099159 30 C 4.379335 4.391190 3.847979 4.419980 4.640408 31 C 3.689191 3.108521 2.562031 3.122545 3.617475 32 H 3.127792 4.450580 5.212155 6.616899 7.616000 33 H 1.081251 2.861440 3.567824 4.866345 5.897127 34 H 4.331512 2.644311 1.922164 2.491937 3.088018 35 H 4.919495 2.741596 2.168124 1.093890 2.155003 36 H 8.121482 5.739909 5.873737 4.948482 5.670682 37 H 8.602699 6.557160 6.819693 6.309595 7.042939 38 H 10.072305 8.348294 8.559051 8.273624 8.858611 39 H 8.581116 7.288060 6.941267 7.071715 7.207645 40 H 6.804874 5.139561 4.623176 4.606739 4.782829 41 H 3.967106 3.815766 2.721548 3.861044 3.816141 42 H 5.525351 6.125504 5.433292 6.173160 6.064324 43 H 5.038026 5.072267 4.697020 5.094321 5.353673 44 H 2.734472 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170090 46 H 6.042060 4.213963 2.776884 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171985 1.093121 48 H 5.861903 4.238158 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404756 3.772668 2.451533 2.423115 23 C 6.323229 5.204802 4.268665 1.429442 2.799761 24 C 5.539410 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761266 2.484606 3.718625 1.401161 26 C 3.860883 6.241376 5.755246 10.300166 6.765643 27 C 4.871232 7.236134 6.556593 10.540033 7.376695 28 C 6.125652 8.527966 7.909056 11.876576 8.756629 29 C 6.573434 8.982763 8.551638 12.922254 9.550058 30 C 5.866978 8.208798 7.960309 12.737009 9.094016 31 C 4.524784 6.846643 6.606911 11.493847 7.764303 32 H 6.732511 7.888360 6.999160 8.828263 7.084298 33 H 5.726785 7.628278 7.211464 11.266657 8.067330 34 H 2.451103 4.200379 3.185382 7.108881 3.792865 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603449 2.937839 37 H 4.826419 2.740228 2.728119 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030344 2.683311 4.593830 2.150249 41 H 4.889461 7.136066 6.280207 9.778164 6.913796 42 H 7.638220 10.049856 9.628577 13.940960 10.620976 43 H 6.510791 8.766362 8.659658 13.628462 9.868004 44 H 3.388298 5.143702 5.011404 9.887131 6.131578 45 H 2.546026 3.913082 3.528338 8.131804 4.476688 46 H 2.764296 4.797988 4.187317 8.566609 5.081692 47 H 2.690424 4.481698 4.391620 9.421610 5.574940 48 H 3.434131 5.704592 5.400959 10.235583 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037595 9.080601 9.038036 7.930066 6.717725 27 C 8.707725 9.617749 9.376165 8.155206 7.068190 28 C 10.090594 11.001338 10.736287 9.493947 8.430757 29 C 10.847250 11.857696 11.719390 10.531998 9.387519 30 C 10.325625 11.435616 11.459814 10.366932 9.134059 31 C 8.970772 10.104164 10.188849 9.147712 7.883555 32 H 7.856357 8.302400 8.032865 7.270400 6.765249 33 H 9.090411 10.050064 10.099616 9.188400 8.134008 34 H 5.120947 6.012345 5.856929 4.738837 3.549832 35 H 6.800446 8.070159 8.399507 7.541862 6.166782 36 H 2.929409 4.249295 5.271603 5.283640 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262535 9.057901 8.684975 7.412170 6.426454 42 H 11.924950 12.924541 12.757692 11.549910 10.427116 43 H 11.052802 12.215039 12.322644 11.275972 10.010502 44 H 7.097349 8.255517 8.567672 7.788496 6.551792 45 H 5.418693 6.521396 6.821675 6.100865 4.908243 46 H 6.437711 7.422968 7.300830 6.143226 4.914343 47 H 6.771939 7.925516 8.078724 7.113224 5.803303 48 H 7.827884 8.929387 8.929057 7.816111 6.534951 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649027 5.638959 6.474506 7.246086 7.254670 33 H 3.121889 3.604825 4.014645 4.035521 3.598853 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048545 4.095296 36 H 7.295113 8.312034 9.598533 10.022270 9.203342 37 H 8.338220 9.149171 10.518454 11.160990 10.515026 38 H 10.059378 10.641802 12.027392 12.854197 12.386079 39 H 8.155162 8.195960 9.481305 10.612257 10.588802 40 H 5.896994 6.131482 7.471940 8.478047 8.316516 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974615 4.910842 4.965858 4.034615 45 H 3.459109 4.487516 5.711462 6.131351 5.425715 46 H 3.320586 3.653293 4.737911 5.443987 5.226284 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188242 3.928235 4.239076 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951915 4.910495 0.000000 35 H 2.824021 7.117038 4.795809 3.492951 0.000000 36 H 7.843568 8.688676 8.556265 5.241773 5.201963 37 H 9.137485 8.315089 9.275430 5.649701 6.813026 38 H 11.038945 9.057769 10.896024 7.036246 8.940052 39 H 9.446151 7.324226 9.455391 5.024251 8.080820 40 H 7.124814 6.403538 7.536329 2.762078 5.623165 41 H 3.368415 5.283105 4.149032 3.165932 4.518272 42 H 3.389596 8.032550 4.802509 6.928984 6.056090 43 H 2.135099 8.047860 4.126002 6.554353 4.566538 44 H 2.794042 5.150831 2.702172 3.633597 2.572183 45 H 4.099031 4.582080 3.798092 2.546472 3.019071 46 H 4.247931 7.379903 6.214285 2.662282 3.061599 47 H 4.429266 8.570761 6.827304 3.900316 2.516914 48 H 3.068387 7.874457 5.718102 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309156 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815026 10.103621 7.350905 5.444928 42 H 11.085364 12.244300 13.926229 11.589045 9.497613 43 H 9.711225 11.158573 13.134057 11.550448 9.235042 44 H 6.035332 7.109094 9.065090 8.302752 6.104967 45 H 4.819068 5.519174 7.341714 6.673106 4.592429 46 H 5.809594 6.874462 8.449162 6.369745 4.033463 47 H 5.372394 6.959682 8.856038 7.531684 5.145078 48 H 6.701137 8.108009 9.919665 8.081808 5.695767 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965285 4.514085 0.000000 45 H 4.563385 7.190072 6.074725 1.773866 0.000000 46 H 3.492370 6.400430 6.061850 4.762901 4.395575 47 H 4.894387 6.878349 5.989844 4.918713 4.817702 48 H 3.550522 5.137172 4.551640 4.417716 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211691841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000027 -0.000000 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1331 706. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000008 -0.000001044 -0.000000772 2 9 -0.000000005 -0.000000246 -0.000000116 3 9 0.000000981 0.000001366 0.000000550 4 8 0.000000297 0.000000319 0.000000163 5 7 -0.000001314 0.000000994 0.000001220 6 7 -0.000000379 -0.000000026 0.000000090 7 7 -0.000001273 0.000001492 0.000002046 8 7 0.000000021 -0.000000378 -0.000000410 9 7 -0.000000272 -0.000000119 0.000000063 10 6 -0.000000530 0.000000606 0.000000986 11 6 -0.000000186 -0.000000685 -0.000000182 12 6 -0.000000564 0.000000060 0.000000296 13 6 0.000000079 0.000000175 -0.000000052 14 6 0.000000294 -0.000000170 -0.000000368 15 6 0.000000836 -0.000000089 -0.000000531 16 6 0.000000068 -0.000000593 -0.000000634 17 6 -0.000000329 -0.000001152 -0.000000684 18 6 -0.000000127 -0.000000575 -0.000000410 19 6 -0.000000144 -0.000000170 0.000000035 20 6 -0.000000164 -0.000000568 -0.000000306 21 6 -0.000000434 -0.000000822 -0.000000400 22 6 -0.000000421 -0.000000715 -0.000000307 23 6 -0.000000230 -0.000000337 -0.000000088 24 6 0.000000102 -0.000000082 -0.000000056 25 6 0.000000063 -0.000000135 -0.000000207 26 6 0.000000218 0.000000353 0.000000142 27 6 0.000000542 0.000000748 0.000000281 28 6 0.000000646 0.000001017 0.000000423 29 6 0.000000658 0.000000807 0.000000285 30 6 0.000000399 0.000000389 0.000000127 31 6 0.000000191 0.000000219 0.000000091 32 1 -0.000001045 0.000000905 0.000001308 33 1 -0.000000655 0.000000424 0.000000701 34 1 0.000000247 0.000000143 0.000000049 35 1 0.000000148 -0.000000431 -0.000000510 36 1 -0.000000323 -0.000001339 -0.000000926 37 1 -0.000000585 -0.000001099 -0.000000573 38 1 -0.000000642 -0.000000908 -0.000000379 39 1 0.000000267 0.000000262 0.000000070 40 1 0.000000308 0.000000077 -0.000000205 41 1 0.000000628 0.000000877 0.000000371 42 1 0.000000762 0.000001006 0.000000388 43 1 0.000000310 0.000000262 0.000000051 44 1 -0.000000603 -0.000000211 0.000000059 45 1 -0.000000625 -0.000000312 0.000000174 46 1 0.000000931 0.000000057 -0.000000483 47 1 0.000000913 -0.000000394 -0.000000844 48 1 0.000000950 0.000000042 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000733 RMS 0.000000098 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= 3.09D-11 DEPred=-2.89D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.74550367D-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= 2.41177666D-03 Quartic linear search produced a step of -0.76738. Iteration 1 RMS(Cart)= 0.00003101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 -0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 -0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 -0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 -0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 0.00000 -0.00000 2.56460 R12 2.49332 0.00000 -0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 -0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 -0.00000 0.00000 2.06290 R21 2.95616 -0.00000 -0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 0.00000 2.70125 R33 2.64906 0.00000 -0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 -0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R44 2.63770 -0.00000 -0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 -0.00000 0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 0.00000 -0.00000 2.61914 R48 2.62809 0.00000 -0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 -0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 0.00000 1.78412 A8 1.96107 0.00000 -0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 -0.00000 0.00000 1.92850 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 -0.00000 0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 0.00000 1.85522 A18 1.92709 0.00000 -0.00000 0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 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2.09695 0.00000 -0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 -0.00000 0.00000 0.00000 2.09212 A60 2.09157 0.00000 -0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 -0.00000 0.00000 -0.00000 2.09116 A62 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 -0.00000 -0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 -0.00000 0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 -0.00000 0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 A69 2.09477 -0.00000 -0.00000 0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A71 2.10291 0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 -0.00000 0.00000 -0.00000 2.07166 A73 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 0.00000 2.13548 A75 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 0.00000 0.00000 -0.00000 0.00000 -3.12461 D102 0.01295 0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 -0.00000 -0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 -0.00000 0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 -0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 -0.00000 0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 -0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 0.00000 -0.00000 0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 -0.00000 0.00000 0.00000 0.00163 D121 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.569963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961785 7.972925 6.685658 2 9 0 -2.018490 10.802734 2.800192 3 9 0 2.366571 9.395223 -0.054848 4 8 0 1.083373 8.432575 4.455562 5 7 0 1.115336 11.190439 5.099062 6 7 0 2.097012 10.918137 5.982117 7 7 0 2.730069 12.575619 4.579150 8 7 0 -0.484681 7.382126 6.489044 9 7 0 3.758523 4.215905 11.982169 10 6 0 3.039216 11.773513 5.629315 11 6 0 1.511165 12.175272 4.271211 12 6 0 -0.112706 10.433342 5.106645 13 6 0 -0.057035 9.194293 4.172749 14 6 0 -1.349043 8.335054 4.371634 15 6 0 -1.352183 7.108872 3.451814 16 6 0 -1.469128 7.889802 5.802124 17 6 0 -2.181902 7.279867 8.045539 18 6 0 -0.861542 7.036538 7.767922 19 6 0 2.977810 4.698320 11.269398 20 6 0 0.125558 6.445500 8.681320 21 6 0 -0.111888 6.374212 10.061045 22 6 0 0.817395 5.800615 10.912232 23 6 0 2.015288 5.290134 10.393833 24 6 0 2.267858 5.364713 9.018328 25 6 0 1.329320 5.937627 8.175085 26 6 0 0.056483 9.651387 2.723854 27 6 0 1.173927 9.306749 1.963450 28 6 0 1.281477 9.742308 0.651785 29 6 0 0.308408 10.522363 0.047125 30 6 0 -0.810996 10.873882 0.793775 31 6 0 -0.916157 10.437345 2.103756 32 1 0 3.982967 11.823832 6.155294 33 1 0 0.886165 12.564613 3.479446 34 1 0 0.931537 8.013623 5.323166 35 1 0 -2.212462 8.963233 4.133948 36 1 0 -2.731956 7.071804 8.951943 37 1 0 -1.024000 6.787149 10.479755 38 1 0 0.627662 5.752069 11.979100 39 1 0 3.196192 4.971140 8.618310 40 1 0 1.519933 5.990310 7.109032 41 1 0 1.954607 8.701580 2.407147 42 1 0 0.428273 10.844606 -0.981046 43 1 0 -1.604695 11.481741 0.373496 44 1 0 -0.937377 11.088956 4.820665 45 1 0 -0.265817 10.108324 6.137468 46 1 0 -0.463418 6.500623 3.634161 47 1 0 -2.239528 6.496789 3.633167 48 1 0 -1.354695 7.415226 2.402868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898415 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641972 4.240219 4.787179 0.000000 5 N 5.430708 3.905891 5.599212 2.832124 0.000000 6 N 5.895818 5.203395 6.231924 3.088018 1.348193 7 N 7.617045 5.371837 5.632140 4.460011 2.190068 8 N 2.554162 5.259349 7.416517 2.774399 4.358366 9 N 9.345093 12.691292 13.177733 9.032528 10.149272 10 C 7.181388 5.875946 6.198260 4.045354 2.079052 11 C 6.595192 4.062786 5.212982 3.771574 1.346074 12 C 4.082178 3.014662 5.819409 2.420245 1.442685 13 C 4.030387 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875669 2.435816 3.841293 15 C 3.714183 3.809618 5.599394 2.948157 5.045915 16 C 1.736539 4.218834 7.161215 2.936510 4.250642 17 C 1.714008 6.320677 9.527834 4.987855 5.903057 18 C 2.541483 6.340434 8.785206 4.086973 5.318435 19 C 8.186116 11.573864 12.274895 7.997619 9.148194 20 C 3.980876 7.626932 9.489132 4.766855 6.027161 21 C 4.697982 8.715901 10.844379 6.089906 7.023062 22 C 6.071660 9.943270 11.644655 6.977575 7.932964 23 C 6.761597 10.213888 11.231656 6.782807 7.978603 24 C 6.292319 9.306453 9.928609 5.624377 7.115338 25 C 4.977390 7.985398 8.986805 4.485545 6.090956 26 C 5.255765 2.374225 3.622611 2.353468 3.021830 27 C 6.417355 3.623484 2.346008 2.642537 3.658385 28 C 7.585751 4.077983 1.340607 4.027824 4.680059 29 C 7.827127 3.615584 2.348804 4.939848 5.159411 30 C 6.910552 2.342822 3.606040 4.791377 4.727203 31 C 5.590329 1.354131 4.064713 3.680789 3.696751 32 H 7.958665 6.951032 6.861250 4.774658 3.120917 33 H 6.794859 3.464481 4.972713 4.250345 2.136359 34 H 4.125044 4.779874 5.735083 0.975353 3.190009 35 H 2.837854 2.280416 6.220946 3.353738 4.118996 36 H 2.449671 7.230000 10.607334 6.051932 6.827115 37 H 4.422244 8.722936 11.369955 6.590853 7.274447 38 H 6.770293 10.805725 12.693002 7.999776 8.783429 39 H 7.118043 9.749405 9.771615 5.811542 7.442765 40 H 4.918923 7.365186 7.976930 3.632651 5.589725 41 H 6.558011 4.511634 2.590806 2.242190 3.761011 42 H 8.861004 4.504017 2.591438 5.983624 6.128570 43 H 7.348256 2.553650 4.506439 5.760762 5.460256 44 H 4.157653 2.309338 6.128249 3.357542 2.073989 45 H 3.482626 3.832947 6.766296 2.730798 2.038834 46 H 4.209649 4.649937 5.476890 2.607623 5.160694 47 H 3.466747 4.391340 6.574079 3.932590 5.952672 48 H 4.608260 3.474723 4.879403 3.345552 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407436 6.399585 0.000000 9 N 9.147740 11.213707 7.629165 0.000000 10 C 1.320563 1.357126 5.695724 9.899172 0.000000 11 C 2.202454 1.319406 5.645922 11.307564 2.083457 12 C 2.425764 3.598468 3.370358 10.045684 3.464658 13 C 3.299298 4.400736 2.971877 10.016480 4.284942 14 C 4.597963 5.887666 2.477623 10.048625 5.715030 15 C 5.727991 6.915273 3.170488 10.356425 6.766445 16 C 4.681941 6.409821 1.303353 8.889253 5.953003 17 C 5.983630 8.011761 2.305145 7.757163 7.300074 18 C 5.197014 7.331395 1.377311 6.860091 6.498345 19 C 8.210801 10.337922 6.484091 1.162016 9.048352 20 C 5.583619 7.822380 2.460840 5.391210 6.796460 21 C 6.493393 8.751305 3.730155 4.830020 7.663038 22 C 7.220282 9.469262 4.874543 3.508034 8.277754 23 C 7.151526 9.348783 5.086615 2.591457 8.110689 24 C 6.331530 8.480395 4.247788 3.510868 7.290619 25 C 5.495811 7.678267 2.867039 4.833140 6.592591 26 C 4.047800 4.375079 4.429341 11.356318 4.673523 27 C 4.427002 4.466428 5.190006 11.531330 4.796123 28 C 5.519068 5.054727 6.539371 12.847353 5.656080 29 C 6.211270 5.533495 7.210298 13.932695 6.339049 30 C 5.947887 5.455650 6.688417 13.798163 6.246271 31 C 4.934778 4.898445 5.362022 12.575452 5.464420 32 H 2.099310 2.149225 6.308726 9.585582 1.081598 33 H 3.231160 2.146963 6.147770 12.257555 3.143788 34 H 3.198241 4.959847 1.940034 8.170485 4.321205 35 H 5.080251 6.138091 3.321385 10.944604 6.141166 36 H 6.850772 8.902079 3.348495 7.711340 8.151831 37 H 6.858172 9.078356 4.070704 5.633922 8.056074 38 H 8.050532 10.283007 5.833962 3.487421 9.077068 39 H 6.597309 8.623236 4.888298 3.493156 7.431758 40 H 5.087872 7.157586 2.517939 5.648651 6.159808 41 H 4.208778 4.508561 4.934873 10.726436 4.582087 42 H 7.160708 6.261825 8.283991 14.935702 7.167758 43 H 6.743657 6.137938 7.447227 14.707745 7.019592 44 H 3.253562 3.964676 4.090112 10.980776 4.115315 45 H 2.502577 4.182253 2.757474 9.223689 3.735548 46 H 5.619886 6.927982 2.987951 9.629847 6.637202 47 H 6.623553 7.908474 3.466892 10.530189 7.726161 48 H 6.082408 6.931894 4.177900 11.320056 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965328 2.520033 1.502987 2.479412 17 C 7.200645 4.781535 4.814415 3.912116 4.671187 18 C 6.653068 4.379661 4.269474 3.668593 4.344509 19 C 10.345553 8.967791 8.932328 8.917770 9.256037 20 C 7.362014 5.360779 5.283598 4.931354 5.474624 21 C 8.355165 6.404890 6.529004 6.143684 6.764613 22 C 9.231507 7.485458 7.596203 7.341407 7.878861 23 C 9.227446 7.676933 7.631439 7.540367 7.927125 24 C 8.336151 6.830765 6.599276 6.595200 6.865338 25 C 7.360810 5.630827 5.342897 5.233309 5.556219 26 C 3.298547 2.513518 1.523521 2.534445 2.996439 27 C 3.697015 3.578312 2.531584 3.620624 3.664304 28 C 4.367186 4.718798 3.806458 4.768362 4.659540 29 C 4.692722 5.077796 4.349494 5.121801 5.099156 30 C 4.379339 4.391188 3.847979 4.419979 4.640404 31 C 3.689193 3.108520 2.562031 3.122545 3.617473 32 H 3.127793 4.450581 5.212157 6.616898 7.616002 33 H 1.081251 2.861440 3.567822 4.866346 5.897125 34 H 4.331501 2.644308 1.922164 2.491942 3.088027 35 H 4.919496 2.741594 2.168124 1.093890 2.155003 36 H 8.121497 5.739923 5.873743 4.948482 5.670676 37 H 8.602613 6.557094 6.819654 6.309580 7.042951 38 H 10.072223 8.348240 8.559021 8.273616 8.858629 39 H 8.581148 7.288090 6.941291 7.071728 7.207656 40 H 6.804930 5.139611 4.623213 4.606756 4.782832 41 H 3.967104 3.815767 2.721548 3.861043 3.816138 42 H 5.525354 6.125503 5.433292 6.173159 6.064320 43 H 5.038031 5.072265 4.697020 5.094320 5.353670 44 H 2.734472 1.091648 2.187360 2.820474 4.229289 45 H 3.303461 1.091639 2.176962 2.726909 4.170089 46 H 6.042057 4.213963 2.776883 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171985 1.093121 48 H 5.861902 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609106 5.698089 0.000000 20 C 3.594273 2.534710 1.469009 4.229200 0.000000 21 C 4.719907 3.027777 2.501813 3.716849 1.401822 22 C 5.975458 4.404759 3.772667 2.451533 2.423115 23 C 6.323229 5.204799 4.268664 1.429442 2.799760 24 C 5.539414 4.941103 3.761869 2.452637 2.423041 25 C 4.156109 3.761259 2.484605 3.718625 1.401161 26 C 3.860883 6.241379 5.755243 10.300162 6.765639 27 C 4.871232 7.236135 6.556592 10.540032 7.376693 28 C 6.125651 8.527967 7.909054 11.876576 8.756627 29 C 6.573433 8.982765 8.551636 12.922252 9.550056 30 C 5.866978 8.208801 7.960307 12.737004 9.094012 31 C 4.524784 6.846646 6.606909 11.493840 7.764299 32 H 6.732508 7.888362 6.999144 8.828211 7.084268 33 H 5.726788 7.628289 7.211458 11.266627 8.067314 34 H 2.451107 4.200383 3.185382 7.108877 3.792862 35 H 2.118398 4.258544 4.329308 9.800155 5.699465 36 H 3.490733 1.080471 2.213955 6.603443 2.937836 37 H 4.826408 2.740240 2.728117 4.582710 2.161614 38 H 6.864508 5.069588 4.647753 2.671565 3.407097 39 H 6.181805 5.880662 4.631872 2.674020 3.406832 40 H 3.774992 4.030333 2.683310 4.593831 2.150248 41 H 4.889460 7.136067 6.280205 9.778165 6.913795 42 H 7.638219 10.049857 9.628575 13.940959 10.620974 43 H 6.510791 8.766365 8.659656 13.628456 9.868000 44 H 3.388305 5.143716 5.011404 9.887116 6.131571 45 H 2.546027 3.913092 3.528333 8.131787 4.476676 46 H 2.764296 4.797986 4.187325 8.566632 5.081706 47 H 2.690422 4.481692 4.391626 9.421631 5.574953 48 H 3.434131 5.704589 5.400964 10.235601 6.523072 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037574 9.080581 9.038032 7.930078 6.717741 27 C 8.707706 9.617733 9.376164 8.155222 7.068207 28 C 10.090576 11.001322 10.736286 9.493962 8.430773 29 C 10.847230 11.857678 11.719387 10.532012 9.387535 30 C 10.325603 11.435596 11.459809 10.366945 9.134074 31 C 8.970749 10.104143 10.188843 9.147723 7.883569 32 H 7.856277 8.302315 8.032818 7.270404 6.765265 33 H 9.090359 10.050010 10.099590 9.188408 8.134025 34 H 5.120928 6.012328 5.856925 4.738850 3.549850 35 H 6.800435 8.070150 8.399505 7.541868 6.166790 36 H 2.929420 4.249300 5.271597 5.283627 4.287637 37 H 1.085257 2.133313 3.389058 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394928 2.143868 1.084241 41 H 8.262518 9.057887 8.684975 7.412187 6.426471 42 H 11.924931 12.924524 12.757690 11.549925 10.427132 43 H 11.052779 12.215018 12.322639 11.275984 10.010516 44 H 7.097311 8.255481 8.567658 7.788508 6.551812 45 H 5.418647 6.521355 6.821659 6.100877 4.908264 46 H 6.437732 7.422992 7.300852 6.143241 4.914353 47 H 6.771964 7.925542 8.078743 7.113233 5.803306 48 H 7.827896 8.929402 8.929072 7.816124 6.534962 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649033 5.638970 6.474520 7.246099 7.254679 33 H 3.121887 3.604820 4.014641 4.035520 3.598855 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295117 8.312036 9.598534 10.022273 9.203346 37 H 8.338183 9.149138 10.518421 11.160954 10.514987 38 H 10.059349 10.641777 12.027367 12.854170 12.386049 39 H 8.155188 8.195989 9.481335 10.612285 10.588828 40 H 5.897029 6.131518 7.471974 8.478080 8.316549 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729648 3.974613 4.910839 4.965853 4.034609 45 H 3.459108 4.487518 5.711463 6.131350 5.425712 46 H 3.320582 3.653288 4.737905 5.443981 5.226279 47 H 4.006245 4.726045 5.640878 5.962962 5.409417 48 H 2.663620 3.188240 3.928232 4.239072 3.853192 31 32 33 34 35 31 C 0.000000 32 H 6.506822 0.000000 33 H 3.109045 4.159219 0.000000 34 H 4.433170 4.951904 4.910486 0.000000 35 H 2.824021 7.117037 4.795812 3.492954 0.000000 36 H 7.843574 8.688683 8.556283 5.241777 5.201966 37 H 9.137445 8.314977 9.275352 5.649669 6.813005 38 H 11.038914 9.057654 10.895949 7.036222 8.940039 39 H 9.446175 7.324264 9.455421 5.024276 8.080832 40 H 7.124847 6.403603 7.536380 2.762123 5.623181 41 H 3.368415 5.283116 4.149027 3.165932 4.518271 42 H 3.389596 8.032564 4.802508 6.928985 6.056089 43 H 2.135099 8.047869 4.126006 6.554353 4.566537 44 H 2.794037 5.150831 2.702173 3.633595 2.572183 45 H 4.099028 4.582080 3.798092 2.546471 3.019065 46 H 4.247927 7.379905 6.214281 2.662293 3.061599 47 H 4.429265 8.570762 6.827304 3.900325 2.516914 48 H 3.068384 7.874461 5.718099 3.756737 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309189 0.000000 38 H 4.710883 2.459149 0.000000 39 H 6.298178 4.957105 4.301407 0.000000 40 H 4.758625 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.814995 10.103598 7.350936 5.444966 42 H 11.085367 12.244264 13.926202 11.589073 9.497646 43 H 9.711231 11.158533 13.134025 11.550472 9.235072 44 H 6.035353 7.109032 9.065038 8.302781 6.105014 45 H 4.819083 5.519103 7.341657 6.673136 4.592481 46 H 5.809589 6.874482 8.449189 6.369757 4.033464 47 H 5.372384 6.959711 8.856071 7.531687 5.145066 48 H 6.701132 8.108017 9.919680 8.081822 5.695775 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459620 5.965280 4.514079 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492366 6.400425 6.061846 4.762901 4.395577 47 H 4.894384 6.878345 5.989842 4.918714 4.817701 48 H 3.550522 5.137168 4.551636 4.417713 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311363 0.0724234 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213361897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= 0.000061 -0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. B after Tr= 0.000060 -0.000000 -0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3602 3436. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2600 447. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 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 -0.000000001 -0.000001081 -0.000000714 2 9 -0.000000063 -0.000000198 -0.000000151 3 9 0.000000919 0.000001390 0.000000581 4 8 0.000000254 0.000000412 0.000000059 5 7 -0.000000809 0.000000321 0.000000583 6 7 -0.000000607 0.000000223 0.000000664 7 7 -0.000000953 0.000000684 0.000001164 8 7 0.000000069 -0.000000507 -0.000000654 9 7 -0.000000316 -0.000000105 0.000000037 10 6 -0.000000855 0.000000872 0.000001108 11 6 -0.000000583 0.000000474 0.000000751 12 6 -0.000000418 -0.000000047 0.000000174 13 6 0.000000096 0.000000125 0.000000029 14 6 0.000000279 -0.000000283 -0.000000406 15 6 0.000000805 -0.000000129 -0.000000567 16 6 0.000000045 -0.000000404 -0.000000537 17 6 -0.000000328 -0.000000917 -0.000000680 18 6 -0.000000270 -0.000000691 -0.000000324 19 6 -0.000000365 -0.000000030 -0.000000189 20 6 -0.000000168 -0.000000513 -0.000000296 21 6 -0.000000409 -0.000000964 -0.000000232 22 6 -0.000000275 -0.000000797 -0.000000427 23 6 -0.000000163 -0.000000381 -0.000000004 24 6 0.000000094 -0.000000077 0.000000206 25 6 0.000000310 -0.000000116 -0.000000216 26 6 0.000000372 0.000000321 0.000000110 27 6 0.000000518 0.000000779 0.000000327 28 6 0.000000735 0.000000976 0.000000377 29 6 0.000000642 0.000000810 0.000000293 30 6 0.000000358 0.000000418 0.000000128 31 6 0.000000208 0.000000187 0.000000010 32 1 -0.000001041 0.000000856 0.000001286 33 1 -0.000000650 0.000000439 0.000000753 34 1 0.000000156 0.000000117 0.000000094 35 1 0.000000150 -0.000000513 -0.000000472 36 1 -0.000000329 -0.000001323 -0.000000891 37 1 -0.000000647 -0.000001147 -0.000000582 38 1 -0.000000684 -0.000000933 -0.000000446 39 1 0.000000241 0.000000314 0.000000046 40 1 0.000000320 0.000000101 -0.000000241 41 1 0.000000614 0.000000896 0.000000382 42 1 0.000000765 0.000001006 0.000000376 43 1 0.000000300 0.000000266 0.000000042 44 1 -0.000000565 -0.000000251 0.000000125 45 1 -0.000000576 -0.000000265 0.000000184 46 1 0.000000944 0.000000060 -0.000000479 47 1 0.000000932 -0.000000392 -0.000000859 48 1 0.000000955 0.000000020 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 RMS 0.000000564 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 0.000000057 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= 2.46D-11 DEPred=-1.57D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-7.28416566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177666D-03 Quartic linear search produced a step of -0.74640. Iteration 1 RMS(Cart)= 0.00003603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 -0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 0.00000 0.00000 2.53338 R5 2.64611 -0.00000 -0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 -0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 -0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54371 R9 2.72628 0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 -0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 -0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 -0.00000 0.00000 -0.00000 2.06715 R26 2.06415 0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 -0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 -0.00000 0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05084 0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 -0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 0.00000 2.61967 R46 2.04629 0.00000 -0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 -0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 -0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 -0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 -0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 -0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 -0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 -0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 -0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 -0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 -0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A22 1.92642 0.00000 -0.00000 0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 0.00000 1.92543 A27 1.94420 -0.00000 -0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 0.00000 -0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 -0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 0.00000 -0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 -0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 -0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 -0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 0.00000 -0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 -0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 0.00000 2.09263 A50 2.07452 -0.00000 -0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 0.00000 -0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 -0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 -0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 -0.00000 -0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 -0.00000 0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 -0.00000 -0.00000 0.00000 0.00000 2.08549 A71 2.10291 0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 -0.00000 0.00000 0.00000 2.13548 A75 2.06365 0.00000 0.00000 -0.00000 0.00000 2.06365 A76 2.09834 -0.00000 -0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 -0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 -0.00000 -0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 -0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 -0.00000 -0.00000 0.00000 0.00000 3.11787 D3 0.00706 0.00000 -0.00000 0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 -0.00000 -0.00000 -0.00000 -3.11054 D5 1.23604 0.00000 0.00001 0.00001 0.00001 1.23605 D6 -0.87257 -0.00000 0.00001 0.00000 0.00001 -0.87256 D7 -2.96943 0.00000 0.00001 0.00001 0.00001 -2.96942 D8 0.00364 0.00000 -0.00001 0.00001 0.00001 0.00365 D9 3.10720 0.00000 -0.00000 0.00001 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-3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 -0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 -0.00000 0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 -0.00000 0.00000 -0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.848824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972983 6.685682 2 9 0 -2.018488 10.802729 2.800187 3 9 0 2.366574 9.395206 -0.054846 4 8 0 1.083376 8.432580 4.455568 5 7 0 1.115335 11.190452 5.099046 6 7 0 2.097023 10.918155 5.982090 7 7 0 2.730053 12.575647 4.579122 8 7 0 -0.484684 7.382123 6.489050 9 7 0 3.758511 4.215855 11.982154 10 6 0 3.039216 11.773542 5.629283 11 6 0 1.511153 12.175285 4.271189 12 6 0 -0.112703 10.433350 5.106642 13 6 0 -0.057032 9.194297 4.172752 14 6 0 -1.349039 8.335058 4.371642 15 6 0 -1.352176 7.108868 3.451832 16 6 0 -1.469125 7.889818 5.802135 17 6 0 -2.181894 7.279917 8.045561 18 6 0 -0.861542 7.036554 7.767935 19 6 0 2.977801 4.698282 11.269388 20 6 0 0.125554 6.445500 8.681327 21 6 0 -0.111915 6.374150 10.061045 22 6 0 0.817367 5.800541 10.912226 23 6 0 2.015281 5.290108 10.393829 24 6 0 2.267873 5.364747 9.018331 25 6 0 1.329336 5.937672 8.175095 26 6 0 0.056486 9.651383 2.723855 27 6 0 1.173930 9.306742 1.963453 28 6 0 1.281480 9.742294 0.651786 29 6 0 0.308410 10.522344 0.047121 30 6 0 -0.810994 10.873867 0.793770 31 6 0 -0.916155 10.437336 2.103753 32 1 0 3.982970 11.823869 6.155256 33 1 0 0.886144 12.564621 3.479428 34 1 0 0.931537 8.013624 5.323170 35 1 0 -2.212459 8.963233 4.133949 36 1 0 -2.731945 7.071878 8.951972 37 1 0 -1.024044 6.787046 10.479757 38 1 0 0.627614 5.751947 11.979089 39 1 0 3.196223 4.971210 8.618315 40 1 0 1.519967 5.990400 7.109047 41 1 0 1.954611 8.701576 2.407153 42 1 0 0.428275 10.844581 -0.981052 43 1 0 -1.604694 11.481722 0.373487 44 1 0 -0.937378 11.088959 4.820664 45 1 0 -0.265806 10.108336 6.137468 46 1 0 -0.463411 6.500621 3.634187 47 1 0 -2.239521 6.496787 3.633187 48 1 0 -1.354684 7.415214 2.402884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787178 0.000000 5 N 5.430683 3.905884 5.599206 2.832127 0.000000 6 N 5.895802 5.203390 6.231904 3.088014 1.348193 7 N 7.617019 5.371824 5.632138 4.460023 2.190068 8 N 2.554162 5.259354 7.416518 2.774405 4.358388 9 N 9.345097 12.691302 13.177728 9.032531 10.149313 10 C 7.181370 5.875937 6.198246 4.045361 2.079053 11 C 6.595162 4.062773 5.212980 3.771582 1.346074 12 C 4.082152 3.014663 5.819409 2.420244 1.442685 13 C 4.030376 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001171 5.875669 2.435816 3.841293 15 C 3.714200 3.809622 5.599395 2.948154 5.045915 16 C 1.736538 4.218832 7.161215 2.936511 4.250642 17 C 1.714008 6.320669 9.527833 4.987852 5.903047 18 C 2.541483 6.340435 8.785207 4.086976 5.318447 19 C 8.186119 11.573873 12.274891 7.997623 9.148233 20 C 3.980877 7.626937 9.489133 4.766860 6.027186 21 C 4.697982 8.715928 10.844397 6.089929 7.023130 22 C 6.071661 9.943296 11.644669 6.977594 7.933031 23 C 6.761600 10.213896 11.231653 6.782811 7.978640 24 C 6.292323 9.306442 9.928589 5.624362 7.115335 25 C 4.977394 7.985382 8.986786 4.485526 6.090941 26 C 5.255757 2.374225 3.622611 2.353468 3.021825 27 C 6.417351 3.623484 2.346008 2.642536 3.658380 28 C 7.585747 4.077983 1.340607 4.027823 4.680052 29 C 7.827121 3.615584 2.348804 4.939847 5.159404 30 C 6.910543 2.342822 3.606040 4.791376 4.727195 31 C 5.590318 1.354131 4.064713 3.680789 3.696744 32 H 7.958650 6.951023 6.861233 4.774665 3.120918 33 H 6.794825 3.464465 4.972722 4.250354 2.136359 34 H 4.125039 4.779874 5.735081 0.975353 3.190024 35 H 2.837852 2.280415 6.220944 3.353738 4.118997 36 H 2.449669 7.229987 10.607333 6.051928 6.827097 37 H 4.422243 8.722982 11.369988 6.590892 7.274543 38 H 6.770292 10.805762 12.693026 7.999805 8.783519 39 H 7.118048 9.749381 9.771579 5.811511 7.442736 40 H 4.918929 7.365151 7.976892 3.632603 5.589667 41 H 6.558009 4.511634 2.590806 2.242189 3.761008 42 H 8.860999 4.504018 2.591438 5.983623 6.128562 43 H 7.348245 2.553650 4.506439 5.760761 5.460248 44 H 4.157615 2.309340 6.128253 3.357542 2.073989 45 H 3.482600 3.832952 6.766294 2.730795 2.038835 46 H 4.209665 4.649941 5.476897 2.607620 5.160694 47 H 3.466775 4.391341 6.574080 3.932588 5.952671 48 H 4.608275 3.474729 4.879401 3.345547 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407464 6.399613 0.000000 9 N 9.147794 11.213773 7.629165 0.000000 10 C 1.320563 1.357126 5.695755 9.899242 0.000000 11 C 2.202454 1.319406 5.645943 11.307614 2.083457 12 C 2.425765 3.598468 3.370372 10.045706 3.464659 13 C 3.299295 4.400740 2.971884 10.016487 4.284943 14 C 4.597965 5.887668 2.477622 10.048622 5.715034 15 C 5.727988 6.915276 3.170474 10.356401 6.766446 16 C 4.681947 6.409825 1.303353 8.889253 5.953010 17 C 5.983629 8.011753 2.305145 7.757167 7.300072 18 C 5.197035 7.331414 1.377311 6.860093 6.498369 19 C 8.210853 10.337983 6.484091 1.162016 9.048417 20 C 5.583656 7.822416 2.460840 5.391211 6.796501 21 C 6.493479 8.751390 3.730163 4.830020 7.663131 22 C 7.220369 9.469352 4.874549 3.508034 8.277852 23 C 7.151576 9.348839 5.086615 2.591456 8.110749 24 C 6.331532 8.480405 4.247781 3.510869 7.290629 25 C 5.495800 7.678263 2.867029 4.833140 6.592588 26 C 4.047789 4.375077 4.429345 11.356322 4.673515 27 C 4.426986 4.466429 5.190009 11.531330 4.796114 28 C 5.519050 5.054723 6.539373 12.847352 5.656066 29 C 6.211253 5.533484 7.210301 13.932696 6.339032 30 C 5.947873 5.455636 6.688420 13.798168 6.246256 31 C 4.934768 4.898434 5.362026 12.575458 5.464409 32 H 2.099310 2.149225 6.308761 9.585666 1.081598 33 H 3.231160 2.146963 6.147786 12.257599 3.143788 34 H 3.198255 4.959871 1.940039 8.170489 4.321227 35 H 5.080254 6.138089 3.321387 10.944606 6.141168 36 H 6.850765 8.902062 3.348495 7.711349 8.151822 37 H 6.858289 9.078471 4.070720 5.633920 8.056198 38 H 8.050644 10.283124 5.833970 3.487421 9.077195 39 H 6.597278 8.623215 4.888287 3.493157 7.431735 40 H 5.087809 7.157534 2.517920 5.648651 6.159752 41 H 4.208763 4.508568 4.934876 10.726434 4.582081 42 H 7.160690 6.261813 8.283993 14.935702 7.167741 43 H 6.743645 6.137921 7.447230 14.707751 7.019576 44 H 3.253564 3.964674 4.090119 10.980796 4.115315 45 H 2.502581 4.182252 2.757491 9.223710 3.735550 46 H 5.619883 6.927990 2.987933 9.629815 6.637206 47 H 6.623553 7.908476 3.466876 10.530161 7.726164 48 H 6.082401 6.931894 4.177888 11.320030 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200633 4.781520 4.814409 3.912116 4.671192 18 C 6.653080 4.379665 4.269476 3.668593 4.344502 19 C 10.345599 8.967812 8.932334 8.917768 9.256015 20 C 7.362040 5.360792 5.283604 4.931353 5.474611 21 C 8.355235 6.404937 6.529030 6.143692 6.764596 22 C 9.231580 7.485503 7.596226 7.341412 7.878840 23 C 9.227488 7.676952 7.631446 7.540365 7.927104 24 C 8.336151 6.830753 6.599263 6.595189 6.865321 25 C 7.360798 5.630808 5.342880 5.233298 5.556206 26 C 3.298542 2.513518 1.523521 2.534445 2.996441 27 C 3.697013 3.578311 2.531584 3.620624 3.664305 28 C 4.367182 4.718798 3.806458 4.768362 4.659542 29 C 4.692713 5.077796 4.349493 5.121800 5.099159 30 C 4.379326 4.391188 3.847978 4.419979 4.640408 31 C 3.689182 3.108520 2.562030 3.122544 3.617476 32 H 3.127793 4.450581 5.212158 6.616903 7.616004 33 H 1.081251 2.861439 3.567824 4.866342 5.897124 34 H 4.331517 2.644314 1.922165 2.491938 3.088015 35 H 4.919492 2.741597 2.168124 1.093890 2.155003 36 H 8.121476 5.739903 5.873735 4.948482 5.670685 37 H 8.602712 6.557167 6.819698 6.309598 7.042937 38 H 10.072320 8.348301 8.559054 8.273625 8.858607 39 H 8.581122 7.288059 6.941264 7.071712 7.207639 40 H 6.804875 5.139557 4.623171 4.606735 4.782824 41 H 3.967108 3.815766 2.721548 3.861044 3.816139 42 H 5.525344 6.125503 5.433292 6.173158 6.064323 43 H 5.038016 5.072266 4.697019 5.094320 5.353674 44 H 2.734471 1.091648 2.187360 2.820470 4.229288 45 H 3.303461 1.091639 2.176962 2.726912 4.170090 46 H 6.042060 4.213962 2.776884 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171984 1.093121 48 H 5.861899 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609111 5.698091 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027772 2.501814 3.716849 1.401822 22 C 5.975463 4.404757 3.772669 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539409 4.941111 3.761870 2.452637 2.423041 25 C 4.156103 3.761268 2.484606 3.718625 1.401161 26 C 3.860882 6.241374 5.755245 10.300166 6.765643 27 C 4.871231 7.236133 6.556593 10.540032 7.376695 28 C 6.125651 8.527964 7.909055 11.876575 8.756629 29 C 6.573432 8.982761 8.551637 12.922253 9.550058 30 C 5.866976 8.208795 7.960308 12.737008 9.094015 31 C 4.524783 6.846640 6.606910 11.493846 7.764303 32 H 6.732518 7.888365 6.999173 8.828290 7.084317 33 H 5.726783 7.628271 7.211465 11.266667 8.067335 34 H 2.451105 4.200380 3.185384 7.108881 3.792867 35 H 2.118398 4.258544 4.329310 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603452 2.937840 37 H 4.826422 2.740227 2.728120 4.582708 2.161615 38 H 6.864515 5.069583 4.647754 2.671565 3.407098 39 H 6.181796 5.880672 4.631872 2.674021 3.406832 40 H 3.774981 4.030346 2.683311 4.593831 2.150248 41 H 4.889460 7.136066 6.280207 9.778163 6.913797 42 H 7.638218 10.049854 9.628576 13.940959 10.620975 43 H 6.510789 8.766359 8.659657 13.628462 9.868003 44 H 3.388295 5.143694 5.011402 9.887134 6.131579 45 H 2.546026 3.913077 3.528338 8.131806 4.476690 46 H 2.764295 4.797990 4.187314 8.566601 5.081686 47 H 2.690424 4.481703 4.391619 9.421604 5.574937 48 H 3.434131 5.704594 5.400958 10.235577 6.523059 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037598 9.080602 9.038036 7.930063 6.717723 27 C 8.707727 9.617751 9.376165 8.155204 7.068188 28 C 10.090595 11.001339 10.736286 9.493944 8.430754 29 C 10.847252 11.857697 11.719389 10.531995 9.387517 30 C 10.325626 11.435618 11.459814 10.366930 9.134056 31 C 8.970774 10.104166 10.188849 9.147710 7.883552 32 H 7.856380 8.302426 8.032891 7.270421 6.765267 33 H 9.090420 10.050074 10.099625 9.188406 8.134012 34 H 5.120950 6.012347 5.856930 4.738835 3.549830 35 H 6.800449 8.070161 8.399508 7.541861 6.166781 36 H 2.929408 4.249296 5.271605 5.283643 4.287653 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262536 9.057902 8.684975 7.412168 6.426452 42 H 11.924952 12.924542 12.757691 11.549908 10.427113 43 H 11.052804 12.215040 12.322644 11.275970 10.010500 44 H 7.097353 8.255521 8.567674 7.788495 6.551790 45 H 5.418698 6.521402 6.821678 6.100864 4.908242 46 H 6.437705 7.422961 7.300823 6.143218 4.914336 47 H 6.771936 7.925512 8.078719 7.113220 5.803299 48 H 7.827882 8.929383 8.929051 7.816104 6.534946 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649025 5.638959 6.474503 7.246080 7.254663 33 H 3.121887 3.604827 4.014646 4.035518 3.598845 34 H 3.194433 3.608131 4.993255 5.875258 5.633194 35 H 2.758628 4.036915 4.993998 5.048542 4.095293 36 H 7.295110 8.312032 9.598531 10.022267 9.203338 37 H 8.338224 9.149175 10.518458 11.160994 10.515029 38 H 10.059381 10.641804 12.027394 12.854199 12.386082 39 H 8.155158 8.195956 9.481301 10.612253 10.588798 40 H 5.896989 6.131477 7.471935 8.478042 8.316511 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320587 3.653294 4.737912 5.443988 5.226286 47 H 4.006246 4.726046 5.640879 5.962963 5.409418 48 H 2.663620 3.188238 3.928232 4.239075 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506810 0.000000 33 H 3.109036 4.159219 0.000000 34 H 4.433170 4.951927 4.910501 0.000000 35 H 2.824019 7.117041 4.795804 3.492952 0.000000 36 H 7.843564 8.688678 8.556256 5.241774 5.201964 37 H 9.137489 8.315112 9.275440 5.649706 6.813031 38 H 11.038947 9.057796 10.896036 7.036250 8.940055 39 H 9.446147 7.324245 9.455395 5.024247 8.080818 40 H 7.124809 6.403551 7.536328 2.762072 5.623162 41 H 3.368415 5.283108 4.149038 3.165930 4.518270 42 H 3.389596 8.032543 4.802506 6.928983 6.056087 43 H 2.135099 8.047852 4.125992 6.554352 4.566535 44 H 2.794041 5.150831 2.702170 3.633599 2.572181 45 H 4.099031 4.582082 3.798091 2.546475 3.019074 46 H 4.247933 7.379910 6.214285 2.662277 3.061599 47 H 4.429266 8.570766 6.827300 3.900314 2.516913 48 H 3.068389 7.874458 5.718098 3.756724 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309152 0.000000 38 H 4.710870 2.459147 0.000000 39 H 6.298199 4.957104 4.301407 0.000000 40 H 4.758648 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815029 10.103622 7.350901 5.444924 42 H 11.085361 12.244303 13.926231 11.589040 9.497608 43 H 9.711221 11.158576 13.134059 11.550443 9.235036 44 H 6.035322 7.109100 9.065095 8.302750 6.104961 45 H 4.819061 5.519182 7.341721 6.673103 4.592423 46 H 5.809597 6.874458 8.449156 6.369736 4.033456 47 H 5.372400 6.959680 8.856034 7.531679 5.145074 48 H 6.701141 8.108008 9.919661 8.081800 5.695761 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965286 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492370 6.400432 6.061853 4.762900 4.395574 47 H 4.894384 6.878347 5.989843 4.918711 4.817703 48 H 3.550518 5.137170 4.551641 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212579566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= -0.000013 -0.000000 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000074 0.000002 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1396 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2282 255. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 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 -0.000000131 -0.000001116 -0.000000810 2 9 -0.000000026 -0.000000188 -0.000000165 3 9 0.000000898 0.000001400 0.000000592 4 8 0.000000147 0.000000325 0.000000190 5 7 0.000000115 -0.000000418 -0.000000058 6 7 -0.000001140 0.000000895 0.000001426 7 7 -0.000000650 0.000000165 0.000000323 8 7 0.000000285 -0.000000322 -0.000000135 9 7 -0.000000201 -0.000000063 0.000000105 10 6 -0.000001101 0.000000579 0.000001132 11 6 -0.000001226 0.000001624 0.000001664 12 6 -0.000000350 -0.000000178 0.000000085 13 6 0.000000139 -0.000000070 0.000000036 14 6 0.000000312 -0.000000309 -0.000000406 15 6 0.000000758 -0.000000170 -0.000000625 16 6 -0.000000071 -0.000000458 -0.000000488 17 6 -0.000000156 -0.000001056 -0.000000748 18 6 -0.000000172 -0.000000740 -0.000000522 19 6 -0.000000249 -0.000000318 -0.000000003 20 6 -0.000000155 -0.000000529 -0.000000387 21 6 -0.000000403 -0.000000796 -0.000000399 22 6 -0.000000549 -0.000000626 -0.000000302 23 6 -0.000000189 -0.000000252 -0.000000206 24 6 0.000000084 -0.000000031 -0.000000153 25 6 0.000000108 -0.000000201 -0.000000171 26 6 0.000000294 0.000000368 0.000000076 27 6 0.000000570 0.000000760 0.000000254 28 6 0.000000770 0.000000935 0.000000382 29 6 0.000000600 0.000000851 0.000000316 30 6 0.000000376 0.000000436 0.000000070 31 6 0.000000174 0.000000146 0.000000021 32 1 -0.000000973 0.000000821 0.000001268 33 1 -0.000000606 0.000000459 0.000000800 34 1 0.000000115 0.000000254 0.000000030 35 1 0.000000198 -0.000000469 -0.000000444 36 1 -0.000000358 -0.000001335 -0.000000905 37 1 -0.000000587 -0.000001123 -0.000000552 38 1 -0.000000659 -0.000000905 -0.000000336 39 1 0.000000267 0.000000247 0.000000052 40 1 0.000000317 0.000000022 -0.000000120 41 1 0.000000576 0.000000908 0.000000363 42 1 0.000000756 0.000001017 0.000000367 43 1 0.000000307 0.000000274 0.000000027 44 1 -0.000000481 -0.000000241 0.000000141 45 1 -0.000000522 -0.000000252 0.000000092 46 1 0.000000928 0.000000071 -0.000000469 47 1 0.000000921 -0.000000407 -0.000000866 48 1 0.000000936 0.000000018 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001664 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000686 RMS 0.000000094 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= 1.55D-11 DEPred=-3.85D-11 R=-4.02D-01 Trust test=-4.02D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.53086073D-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= 2.41177669D-03 Quartic linear search produced a step of -0.65186. Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 0.00000 3.23901 R3 2.55894 -0.00000 -0.00000 0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 -0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 -0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 -0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 -0.00000 0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 -0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R21 2.95616 0.00000 -0.00000 0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 -0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 0.00000 2.04179 R31 2.77602 -0.00000 -0.00000 0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 -0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 -0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 -0.00000 0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R44 2.63770 0.00000 -0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 -0.00000 0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 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Maximum Force 0.000001 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=-3.517056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961781 7.972947 6.685668 2 9 0 -2.018489 10.802733 2.800190 3 9 0 2.366571 9.395212 -0.054848 4 8 0 1.083373 8.432577 4.455565 5 7 0 1.115338 11.190445 5.099054 6 7 0 2.097018 10.918147 5.982106 7 7 0 2.730068 12.575626 4.579131 8 7 0 -0.484682 7.382129 6.489049 9 7 0 3.758518 4.215884 11.982163 10 6 0 3.039219 11.773524 5.629298 11 6 0 1.511162 12.175278 4.271200 12 6 0 -0.112703 10.433347 5.106644 13 6 0 -0.057034 9.194295 4.172751 14 6 0 -1.349042 8.335058 4.371639 15 6 0 -1.352184 7.108873 3.451823 16 6 0 -1.469127 7.889811 5.802130 17 6 0 -2.181900 7.279885 8.045549 18 6 0 -0.861543 7.036545 7.767929 19 6 0 2.977806 4.698304 11.269394 20 6 0 0.125556 6.445501 8.681324 21 6 0 -0.111904 6.374176 10.061045 22 6 0 0.817379 5.800574 10.912229 23 6 0 2.015286 5.290124 10.393832 24 6 0 2.267869 5.364738 9.018331 25 6 0 1.329332 5.937657 8.175092 26 6 0 0.056485 9.651385 2.723854 27 6 0 1.173927 9.306745 1.963451 28 6 0 1.281478 9.742300 0.651785 29 6 0 0.308408 10.522353 0.047122 30 6 0 -0.810995 10.873875 0.793772 31 6 0 -0.916156 10.437341 2.103754 32 1 0 3.982973 11.823845 6.155273 33 1 0 0.886158 12.564616 3.479436 34 1 0 0.931536 8.013625 5.323169 35 1 0 -2.212461 8.963236 4.133951 36 1 0 -2.731954 7.071831 8.951954 37 1 0 -1.024028 6.787087 10.479755 38 1 0 0.627633 5.751999 11.979094 39 1 0 3.196214 4.971188 8.618315 40 1 0 1.519956 5.990366 7.109042 41 1 0 1.954608 8.701577 2.407150 42 1 0 0.428274 10.844593 -0.981050 43 1 0 -1.604694 11.481732 0.373491 44 1 0 -0.937376 11.088959 4.820666 45 1 0 -0.265809 10.108330 6.137469 46 1 0 -0.463418 6.500625 3.634171 47 1 0 -2.239528 6.496790 3.633179 48 1 0 -1.354696 7.415223 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898412 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641971 4.240219 4.787179 0.000000 5 N 5.430703 3.905889 5.599209 2.832126 0.000000 6 N 5.895816 5.203394 6.231918 3.088020 1.348193 7 N 7.617039 5.371831 5.632132 4.460013 2.190068 8 N 2.554162 5.259352 7.416517 2.774401 4.358374 9 N 9.345095 12.691298 13.177730 9.032529 10.149290 10 C 7.181386 5.875942 6.198252 4.045356 2.079052 11 C 6.595185 4.062781 5.212981 3.771578 1.346074 12 C 4.082172 3.014664 5.819409 2.420244 1.442685 13 C 4.030385 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875669 2.435816 3.841293 15 C 3.714187 3.809619 5.599395 2.948157 5.045916 16 C 1.736538 4.218834 7.161215 2.936510 4.250643 17 C 1.714008 6.320677 9.527834 4.987855 5.903057 18 C 2.541483 6.340436 8.785207 4.086974 5.318443 19 C 8.186117 11.573869 12.274893 7.997621 9.148212 20 C 3.980877 7.626935 9.489133 4.766857 6.027173 21 C 4.697982 8.715917 10.844389 6.089919 7.023099 22 C 6.071661 9.943285 11.644663 6.977586 7.933000 23 C 6.761598 10.213893 11.231654 6.782809 7.978620 24 C 6.292321 9.306447 9.928597 5.624367 7.115330 25 C 4.977392 7.985389 8.986793 4.485533 6.090943 26 C 5.255763 2.374225 3.622611 2.353468 3.021829 27 C 6.417355 3.623484 2.346008 2.642537 3.658383 28 C 7.585750 4.077983 1.340607 4.027823 4.680056 29 C 7.827126 3.615584 2.348804 4.939848 5.159408 30 C 6.910550 2.342822 3.606040 4.791376 4.727201 31 C 5.590327 1.354131 4.064713 3.680789 3.696749 32 H 7.958664 6.951029 6.861240 4.774661 3.120917 33 H 6.794850 3.464474 4.972716 4.250349 2.136359 34 H 4.125042 4.779874 5.735083 0.975353 3.190015 35 H 2.837854 2.280416 6.220946 3.353738 4.118996 36 H 2.449670 7.229998 10.607334 6.051931 6.827113 37 H 4.422244 8.722963 11.369975 6.590876 7.274502 38 H 6.770292 10.805747 12.693016 7.999793 8.783479 39 H 7.118045 9.749391 9.771594 5.811523 7.442741 40 H 4.918926 7.365167 7.976907 3.632622 5.589686 41 H 6.558011 4.511634 2.590806 2.242190 3.761009 42 H 8.861004 4.504017 2.591438 5.983623 6.128567 43 H 7.348254 2.553650 4.506439 5.760762 5.460253 44 H 4.157641 2.309341 6.128252 3.357542 2.073989 45 H 3.482621 3.832951 6.766295 2.730795 2.038834 46 H 4.209653 4.649937 5.476891 2.607622 5.160694 47 H 3.466753 4.391341 6.574080 3.932589 5.952672 48 H 4.608263 3.474723 4.879404 3.345552 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407448 6.399595 0.000000 9 N 9.147765 11.213736 7.629165 0.000000 10 C 1.320563 1.357126 5.695736 9.899203 0.000000 11 C 2.202454 1.319406 5.645930 11.307586 2.083457 12 C 2.425764 3.598468 3.370362 10.045693 3.464658 13 C 3.299299 4.400736 2.971879 10.016483 4.284943 14 C 4.597965 5.887665 2.477623 10.048624 5.715032 15 C 5.727993 6.915272 3.170484 10.356416 6.766446 16 C 4.681945 6.409823 1.303353 8.889253 5.953007 17 C 5.983635 8.011763 2.305145 7.757165 7.300079 18 C 5.197026 7.331405 1.377311 6.860092 6.498358 19 C 8.210825 10.337949 6.484091 1.162016 9.048381 20 C 5.583637 7.822397 2.460840 5.391210 6.796479 21 C 6.493439 8.751352 3.730160 4.830019 7.663088 22 C 7.220328 9.469310 4.874546 3.508034 8.277806 23 C 7.151549 9.348807 5.086616 2.591456 8.110716 24 C 6.331525 8.480391 4.247785 3.510868 7.290615 25 C 5.495799 7.678256 2.867034 4.833140 6.592581 26 C 4.047798 4.375075 4.429342 11.356320 4.673519 27 C 4.426998 4.466423 5.190007 11.531330 4.796118 28 C 5.519062 5.054720 6.539372 12.847353 5.656073 29 C 6.211265 5.533486 7.210299 13.932696 6.339041 30 C 5.947883 5.455641 6.688419 13.798166 6.246265 31 C 4.934776 4.898438 5.362024 12.575455 5.464415 32 H 2.099310 2.149225 6.308739 9.585619 1.081598 33 H 3.231160 2.146963 6.147776 12.257575 3.143788 34 H 3.198249 4.959855 1.940035 8.170488 4.321214 35 H 5.080252 6.138089 3.321386 10.944605 6.141166 36 H 6.850775 8.902079 3.348495 7.711344 8.151835 37 H 6.858238 9.078423 4.070713 5.633920 8.056144 38 H 8.050593 10.283072 5.833966 3.487420 9.077138 39 H 6.597283 8.623211 4.888293 3.493156 7.431732 40 H 5.087830 7.157546 2.517930 5.648651 6.159766 41 H 4.208774 4.508558 4.934874 10.726435 4.582082 42 H 7.160702 6.261816 8.283991 14.935702 7.167750 43 H 6.743654 6.137929 7.447229 14.707748 7.019585 44 H 3.253562 3.964676 4.090113 10.980784 4.115315 45 H 2.502577 4.182253 2.757479 9.223697 3.735548 46 H 5.619888 6.927982 2.987947 9.629836 6.637203 47 H 6.623555 7.908473 3.466886 10.530177 7.726162 48 H 6.082409 6.931892 4.177897 11.320047 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965327 2.520033 1.502987 2.479412 17 C 7.200645 4.781533 4.814414 3.912116 4.671187 18 C 6.653075 4.379664 4.269476 3.668593 4.344506 19 C 10.345574 8.967800 8.932331 8.917770 9.256029 20 C 7.362027 5.360785 5.283601 4.931354 5.474619 21 C 8.355204 6.404916 6.529019 6.143689 6.764606 22 C 9.231546 7.485482 7.596217 7.341410 7.878852 23 C 9.227465 7.676942 7.631443 7.540367 7.927117 24 C 8.336145 6.830755 6.599268 6.595195 6.865334 25 C 7.360798 5.630813 5.342886 5.233304 5.556216 26 C 3.298545 2.513519 1.523521 2.534446 2.996440 27 C 3.697014 3.578312 2.531584 3.620624 3.664305 28 C 4.367184 4.718798 3.806458 4.768362 4.659542 29 C 4.692718 5.077797 4.349494 5.121801 5.099157 30 C 4.379334 4.391189 3.847979 4.419979 4.640405 31 C 3.689189 3.108521 2.562031 3.122545 3.617473 32 H 3.127792 4.450581 5.212157 6.616900 7.616003 33 H 1.081251 2.861440 3.567823 4.866344 5.897124 34 H 4.331508 2.644309 1.922164 2.491939 3.088023 35 H 4.919493 2.741594 2.168124 1.093890 2.155003 36 H 8.121494 5.739919 5.873741 4.948482 5.670677 37 H 8.602670 6.557136 6.819679 6.309590 7.042944 38 H 10.072277 8.348274 8.559040 8.273621 8.858619 39 H 8.581125 7.288068 6.941275 7.071720 7.207653 40 H 6.804892 5.139577 4.623188 4.606746 4.782833 41 H 3.967105 3.815766 2.721548 3.861044 3.816140 42 H 5.525350 6.125504 5.433292 6.173159 6.064321 43 H 5.038025 5.072267 4.697020 5.094320 5.353670 44 H 2.734472 1.091648 2.187360 2.820472 4.229288 45 H 3.303461 1.091639 2.176962 2.726910 4.170090 46 H 6.042058 4.213963 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171985 1.093121 48 H 5.861902 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594274 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027775 2.501814 3.716848 1.401822 22 C 5.975461 4.404758 3.772668 2.451532 2.423115 23 C 6.323230 5.204801 4.268665 1.429442 2.799761 24 C 5.539412 4.941107 3.761870 2.452637 2.423041 25 C 4.156107 3.761264 2.484606 3.718625 1.401161 26 C 3.860883 6.241378 5.755245 10.300164 6.765641 27 C 4.871232 7.236135 6.556593 10.540032 7.376694 28 C 6.125651 8.527967 7.909055 11.876576 8.756628 29 C 6.573433 8.982765 8.551637 12.922253 9.550057 30 C 5.866978 8.208800 7.960309 12.737007 9.094014 31 C 4.524784 6.846646 6.606911 11.493844 7.764301 32 H 6.732513 7.888369 6.999159 8.828246 7.084291 33 H 5.726786 7.628286 7.211462 11.266645 8.067324 34 H 2.451105 4.200382 3.185383 7.108879 3.792864 35 H 2.118397 4.258544 4.329308 9.800156 5.699466 36 H 3.490733 1.080471 2.213956 6.603447 2.937838 37 H 4.826416 2.740233 2.728118 4.582708 2.161615 38 H 6.864512 5.069585 4.647754 2.671565 3.407097 39 H 6.181801 5.880667 4.631872 2.674021 3.406832 40 H 3.774987 4.030340 2.683311 4.593831 2.150249 41 H 4.889460 7.136067 6.280206 9.778164 6.913796 42 H 7.638219 10.049857 9.628576 13.940959 10.620975 43 H 6.510791 8.766365 8.659658 13.628459 9.868003 44 H 3.388300 5.143710 5.011403 9.887123 6.131574 45 H 2.546027 3.913090 3.528337 8.131794 4.476682 46 H 2.764296 4.797987 4.187322 8.566621 5.081700 47 H 2.690422 4.481692 4.391621 9.421619 5.574946 48 H 3.434131 5.704589 5.400962 10.235593 6.523068 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037588 9.080594 9.038034 7.930070 6.717730 27 C 8.707718 9.617744 9.376164 8.155211 7.068195 28 C 10.090587 11.001332 10.736286 9.493952 8.430762 29 C 10.847243 11.857689 11.719388 10.532002 9.387524 30 C 10.325617 11.435609 11.459812 10.366936 9.134064 31 C 8.970764 10.104157 10.188847 9.147716 7.883560 32 H 7.856333 8.302374 8.032851 7.270402 6.765256 33 H 9.090393 10.050045 10.099606 9.188402 8.134013 34 H 5.120940 6.012339 5.856927 4.738841 3.549838 35 H 6.800442 8.070155 8.399506 7.541864 6.166785 36 H 2.929414 4.249298 5.271601 5.283636 4.287646 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262529 9.057896 8.684975 7.412176 6.426459 42 H 11.924943 12.924535 12.757690 11.549915 10.427121 43 H 11.052794 12.215031 12.322642 11.275976 10.010507 44 H 7.097334 8.255502 8.567665 7.788497 6.551797 45 H 5.418676 6.521380 6.821667 6.100866 4.908248 46 H 6.437721 7.422980 7.300842 6.143236 4.914350 47 H 6.771948 7.925526 8.078732 7.113230 5.803306 48 H 7.827890 8.929395 8.929065 7.816119 6.534958 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638963 6.474510 7.246089 7.254672 33 H 3.121887 3.604823 4.014643 4.035519 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295116 8.312035 9.598534 10.022272 9.203345 37 H 8.338207 9.149159 10.518443 11.160977 10.515012 38 H 10.059368 10.641793 12.027383 12.854187 12.386068 39 H 8.155170 8.195969 9.481315 10.612266 10.588810 40 H 5.897006 6.131493 7.471951 8.478058 8.316527 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487517 5.711462 6.131351 5.425715 46 H 3.320582 3.653289 4.737906 5.443982 5.226279 47 H 4.006246 4.726046 5.640880 5.962964 5.409418 48 H 2.663621 3.188242 3.928234 4.239074 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506817 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951913 4.910492 0.000000 35 H 2.824021 7.117038 4.795807 3.492952 0.000000 36 H 7.843572 8.688688 8.556277 5.241776 5.201965 37 H 9.137471 8.315054 9.275403 5.649690 6.813018 38 H 11.038933 9.057732 10.895998 7.036238 8.940047 39 H 9.446159 7.324238 9.455399 5.024259 8.080825 40 H 7.124825 6.403561 7.536345 2.762093 5.623171 41 H 3.368415 5.283110 4.149031 3.165932 4.518271 42 H 3.389596 8.032554 4.802507 6.928984 6.056089 43 H 2.135099 8.047861 4.126000 6.554353 4.566537 44 H 2.794041 5.150831 2.702173 3.633596 2.572181 45 H 4.099031 4.582080 3.798092 2.546470 3.019069 46 H 4.247927 7.379906 6.214281 2.662288 3.061599 47 H 4.429265 8.570763 6.827302 3.900320 2.516915 48 H 3.068385 7.874461 5.718099 3.756734 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309170 0.000000 38 H 4.710876 2.459148 0.000000 39 H 6.298189 4.957104 4.301407 0.000000 40 H 4.758637 4.297479 4.956860 2.475170 0.000000 41 H 8.213063 8.815015 10.103612 7.350915 5.444940 42 H 11.085366 12.244287 13.926219 11.589054 9.497624 43 H 9.711229 11.158559 13.134045 11.550455 9.235052 44 H 6.035343 7.109071 9.065069 8.302759 6.104981 45 H 4.819079 5.519149 7.341692 6.673112 4.592444 46 H 5.809591 6.874471 8.449175 6.369754 4.033468 47 H 5.372385 6.959692 8.856050 7.531688 5.145076 48 H 6.701133 8.108013 9.919672 8.081817 5.695774 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514083 0.000000 45 H 4.563386 7.190072 6.074725 1.773867 0.000000 46 H 3.492367 6.400425 6.061846 4.762900 4.395576 47 H 4.894385 6.878347 5.989843 4.918713 4.817702 48 H 3.550524 5.137169 4.551636 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211427507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= 0.000026 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000039 -0.000003 -0.000002 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2379. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2217 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000168 -0.000000976 -0.000000806 2 9 -0.000000033 -0.000000225 -0.000000128 3 9 0.000000973 0.000001372 0.000000552 4 8 0.000000260 0.000000313 0.000000200 5 7 -0.000000901 0.000000447 0.000000848 6 7 -0.000000619 0.000000272 0.000000434 7 7 -0.000000942 0.000001065 0.000001551 8 7 -0.000000028 -0.000000466 -0.000000370 9 7 -0.000000248 -0.000000111 0.000000075 10 6 -0.000000762 0.000000664 0.000001004 11 6 -0.000000549 0.000000023 0.000000489 12 6 -0.000000452 -0.000000019 0.000000252 13 6 0.000000062 0.000000191 0.000000010 14 6 0.000000263 -0.000000210 -0.000000366 15 6 0.000000838 -0.000000134 -0.000000558 16 6 0.000000218 -0.000000624 -0.000000436 17 6 -0.000000196 -0.000001041 -0.000000712 18 6 -0.000000013 -0.000000655 -0.000000554 19 6 -0.000000238 -0.000000168 -0.000000023 20 6 -0.000000117 -0.000000548 -0.000000372 21 6 -0.000000466 -0.000000858 -0.000000489 22 6 -0.000000400 -0.000000729 -0.000000309 23 6 -0.000000177 -0.000000335 -0.000000134 24 6 0.000000034 -0.000000022 -0.000000081 25 6 0.000000103 -0.000000094 -0.000000177 26 6 0.000000252 0.000000355 0.000000139 27 6 0.000000542 0.000000750 0.000000297 28 6 0.000000662 0.000001008 0.000000405 29 6 0.000000627 0.000000826 0.000000293 30 6 0.000000400 0.000000393 0.000000107 31 6 0.000000237 0.000000186 0.000000046 32 1 -0.000001040 0.000000872 0.000001283 33 1 -0.000000676 0.000000458 0.000000676 34 1 0.000000193 0.000000168 0.000000015 35 1 0.000000136 -0.000000487 -0.000000507 36 1 -0.000000363 -0.000001338 -0.000000844 37 1 -0.000000627 -0.000001120 -0.000000556 38 1 -0.000000666 -0.000000919 -0.000000344 39 1 0.000000256 0.000000276 0.000000068 40 1 0.000000297 0.000000069 -0.000000106 41 1 0.000000619 0.000000892 0.000000369 42 1 0.000000760 0.000001006 0.000000385 43 1 0.000000304 0.000000264 0.000000047 44 1 -0.000000566 -0.000000233 0.000000083 45 1 -0.000000578 -0.000000262 0.000000108 46 1 0.000000914 0.000000067 -0.000000479 47 1 0.000000921 -0.000000392 -0.000000859 48 1 0.000000953 0.000000030 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001551 RMS 0.000000565 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 0.000000043 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= -3.50D-11 DEPred=-3.52D-11 R= 9.96D-01 Trust test= 9.96D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-4.71970567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 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2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 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-0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.059976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972974 6.685678 2 9 0 -2.018488 10.802729 2.800188 3 9 0 2.366573 9.395207 -0.054847 4 8 0 1.083376 8.432580 4.455567 5 7 0 1.115335 11.190451 5.099048 6 7 0 2.097022 10.918154 5.982093 7 7 0 2.730054 12.575645 4.579126 8 7 0 -0.484683 7.382125 6.489050 9 7 0 3.758511 4.215859 11.982156 10 6 0 3.039216 11.773540 5.629286 11 6 0 1.511152 12.175287 4.271194 12 6 0 -0.112703 10.433349 5.106643 13 6 0 -0.057032 9.194296 4.172752 14 6 0 -1.349039 8.335058 4.371641 15 6 0 -1.352177 7.108869 3.451830 16 6 0 -1.469125 7.889816 5.802134 17 6 0 -2.181895 7.279909 8.045558 18 6 0 -0.861541 7.036552 7.767933 19 6 0 2.977801 4.698285 11.269389 20 6 0 0.125555 6.445500 8.681326 21 6 0 -0.111911 6.374159 10.061046 22 6 0 0.817371 5.800551 10.912227 23 6 0 2.015282 5.290111 10.393830 24 6 0 2.267870 5.364740 9.018331 25 6 0 1.329334 5.937665 8.175094 26 6 0 0.056487 9.651383 2.723855 27 6 0 1.173930 9.306743 1.963452 28 6 0 1.281480 9.742295 0.651785 29 6 0 0.308409 10.522345 0.047121 30 6 0 -0.810994 10.873868 0.793770 31 6 0 -0.916155 10.437337 2.103753 32 1 0 3.982971 11.823864 6.155258 33 1 0 0.886143 12.564625 3.479434 34 1 0 0.931538 8.013625 5.323170 35 1 0 -2.212459 8.963233 4.133950 36 1 0 -2.731947 7.071867 8.951967 37 1 0 -1.024037 6.787062 10.479756 38 1 0 0.627621 5.751964 11.979091 39 1 0 3.196218 4.971198 8.618314 40 1 0 1.519963 5.990386 7.109045 41 1 0 1.954612 8.701576 2.407152 42 1 0 0.428275 10.844582 -0.981052 43 1 0 -1.604695 11.481723 0.373488 44 1 0 -0.937378 11.088958 4.820664 45 1 0 -0.265807 10.108335 6.137468 46 1 0 -0.463412 6.500622 3.634183 47 1 0 -2.239522 6.496788 3.633185 48 1 0 -1.354685 7.415216 2.402882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898402 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430688 3.905885 5.599208 2.832127 0.000000 6 N 5.895806 5.203390 6.231907 3.088015 1.348193 7 N 7.617023 5.371825 5.632140 4.460023 2.190068 8 N 2.554162 5.259353 7.416518 2.774404 4.358384 9 N 9.345096 12.691301 13.177730 9.032531 10.149310 10 C 7.181374 5.875937 6.198248 4.045360 2.079053 11 C 6.595167 4.062774 5.212986 3.771584 1.346074 12 C 4.082156 3.014663 5.819409 2.420244 1.442685 13 C 4.030378 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001171 5.875669 2.435816 3.841293 15 C 3.714196 3.809621 5.599395 2.948155 5.045915 16 C 1.736538 4.218832 7.161215 2.936511 4.250642 17 C 1.714008 6.320670 9.527833 4.987853 5.903049 18 C 2.541483 6.340435 8.785207 4.086975 5.318446 19 C 8.186118 11.573872 12.274893 7.997623 9.148230 20 C 3.980877 7.626936 9.489133 4.766859 6.027184 21 C 4.697982 8.715924 10.844394 6.089925 7.023121 22 C 6.071661 9.943292 11.644667 6.977592 7.933023 23 C 6.761599 10.213896 11.231654 6.782811 7.978636 24 C 6.292323 9.306444 9.928593 5.624365 7.115337 25 C 4.977393 7.985385 8.986789 4.485529 6.090945 26 C 5.255758 2.374225 3.622611 2.353468 3.021826 27 C 6.417352 3.623484 2.346008 2.642537 3.658381 28 C 7.585747 4.077983 1.340607 4.027823 4.680054 29 C 7.827122 3.615584 2.348804 4.939848 5.159406 30 C 6.910544 2.342822 3.606040 4.791376 4.727197 31 C 5.590320 1.354131 4.064713 3.680789 3.696746 32 H 7.958654 6.951024 6.861233 4.774663 3.120918 33 H 6.794830 3.464467 4.972729 4.250357 2.136359 34 H 4.125039 4.779874 5.735081 0.975353 3.190022 35 H 2.837852 2.280415 6.220945 3.353738 4.118996 36 H 2.449669 7.229990 10.607333 6.051929 6.827101 37 H 4.422243 8.722975 11.369983 6.590886 7.274530 38 H 6.770292 10.805757 12.693022 7.999801 8.783507 39 H 7.118047 9.749385 9.771585 5.811516 7.442742 40 H 4.918928 7.365157 7.976898 3.632611 5.589677 41 H 6.558009 4.511634 2.590806 2.242190 3.761009 42 H 8.861000 4.504018 2.591438 5.983623 6.128564 43 H 7.348247 2.553650 4.506439 5.760761 5.460250 44 H 4.157621 2.309340 6.128253 3.357542 2.073989 45 H 3.482604 3.832951 6.766294 2.730795 2.038835 46 H 4.209662 4.649940 5.476895 2.607621 5.160695 47 H 3.466770 4.391341 6.574079 3.932589 5.952672 48 H 4.608272 3.474727 4.879401 3.345548 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407461 6.399609 0.000000 9 N 9.147790 11.213768 7.629165 0.000000 10 C 1.320563 1.357126 5.695751 9.899236 0.000000 11 C 2.202454 1.319406 5.645941 11.307610 2.083457 12 C 2.425765 3.598468 3.370369 10.045704 3.464658 13 C 3.299295 4.400740 2.971883 10.016486 4.284943 14 C 4.597965 5.887668 2.477622 10.048622 5.715033 15 C 5.727989 6.915276 3.170476 10.356404 6.766446 16 C 4.681947 6.409825 1.303353 8.889253 5.953010 17 C 5.983631 8.011755 2.305145 7.757166 7.300074 18 C 5.197034 7.331412 1.377311 6.860092 6.498367 19 C 8.210849 10.337979 6.484091 1.162016 9.048412 20 C 5.583652 7.822413 2.460840 5.391210 6.796497 21 C 6.493468 8.751379 3.730162 4.830019 7.663120 22 C 7.220359 9.469341 4.874548 3.508034 8.277841 23 C 7.151571 9.348834 5.086615 2.591456 8.110744 24 C 6.331535 8.480407 4.247782 3.510868 7.290632 25 C 5.495804 7.678267 2.867031 4.833140 6.592592 26 C 4.047791 4.375077 4.429344 11.356322 4.673516 27 C 4.426988 4.466430 5.190008 11.531331 4.796115 28 C 5.519052 5.054725 6.539372 12.847353 5.656068 29 C 6.211256 5.533487 7.210300 13.932697 6.339035 30 C 5.947875 5.455638 6.688420 13.798168 6.246258 31 C 4.934769 4.898436 5.362025 12.575458 5.464410 32 H 2.099310 2.149225 6.308756 9.585659 1.081598 33 H 3.231160 2.146963 6.147785 12.257596 3.143788 34 H 3.198253 4.959868 1.940038 8.170490 4.321224 35 H 5.080254 6.138089 3.321387 10.944605 6.141168 36 H 6.850768 8.902066 3.348495 7.711347 8.151826 37 H 6.858273 9.078455 4.070718 5.633920 8.056181 38 H 8.050630 10.283109 5.833969 3.487421 9.077180 39 H 6.597285 8.623222 4.888288 3.493157 7.431742 40 H 5.087820 7.157545 2.517923 5.648651 6.159763 41 H 4.208764 4.508568 4.934876 10.726435 4.582081 42 H 7.160693 6.261816 8.283992 14.935703 7.167743 43 H 6.743647 6.137924 7.447230 14.707751 7.019578 44 H 3.253564 3.964674 4.090117 10.980794 4.115315 45 H 2.502581 4.182253 2.757488 9.223708 3.735550 46 H 5.619884 6.927990 2.987936 9.629819 6.637206 47 H 6.623554 7.908476 3.466878 10.530164 7.726163 48 H 6.082402 6.931895 4.177890 11.320034 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876955 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200635 4.781523 4.814410 3.912116 4.671191 18 C 6.653079 4.379664 4.269476 3.668593 4.344503 19 C 10.345596 8.967810 8.932334 8.917768 9.256018 20 C 7.362038 5.360790 5.283603 4.931353 5.474613 21 C 8.355226 6.404930 6.529027 6.143691 6.764599 22 C 9.231571 7.485497 7.596223 7.341411 7.878843 23 C 9.227485 7.676951 7.631446 7.540366 7.927107 24 C 8.336155 6.830756 6.599266 6.595191 6.865324 25 C 7.360803 5.630811 5.342883 5.233300 5.556208 26 C 3.298545 2.513518 1.523521 2.534445 2.996441 27 C 3.697018 3.578312 2.531584 3.620624 3.664305 28 C 4.367187 4.718798 3.806458 4.768362 4.659542 29 C 4.692718 5.077797 4.349493 5.121800 5.099158 30 C 4.379330 4.391189 3.847978 4.419978 4.640406 31 C 3.689186 3.108520 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212157 6.616902 7.616004 33 H 1.081251 2.861439 3.567826 4.866344 5.897127 34 H 4.331517 2.644313 1.922165 2.491938 3.088017 35 H 4.919492 2.741596 2.168124 1.093890 2.155003 36 H 8.121479 5.739906 5.873736 4.948482 5.670683 37 H 8.602698 6.557156 6.819691 6.309595 7.042939 38 H 10.072308 8.348293 8.559049 8.273624 8.858610 39 H 8.581130 7.288065 6.941269 7.071714 7.207641 40 H 6.804886 5.139565 4.623177 4.606738 4.782825 41 H 3.967112 3.815767 2.721548 3.861044 3.816139 42 H 5.525349 6.125504 5.433292 6.173158 6.064322 43 H 5.038020 5.072266 4.697019 5.094320 5.353672 44 H 2.734470 1.091648 2.187360 2.820470 4.229288 45 H 3.303461 1.091639 2.176962 2.726912 4.170090 46 H 6.042062 4.213962 2.776884 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861901 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229200 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204802 4.268665 1.429442 2.799761 24 C 5.539410 4.941110 3.761870 2.452637 2.423041 25 C 4.156104 3.761266 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755245 10.300166 6.765643 27 C 4.871232 7.236133 6.556593 10.540033 7.376695 28 C 6.125651 8.527965 7.909055 11.876576 8.756629 29 C 6.573432 8.982762 8.551637 12.922254 9.550058 30 C 5.866976 8.208796 7.960308 12.737009 9.094015 31 C 4.524783 6.846641 6.606910 11.493846 7.764302 32 H 6.732517 7.888367 6.999170 8.828283 7.084312 33 H 5.726784 7.628274 7.211464 11.266665 8.067333 34 H 2.451105 4.200380 3.185384 7.108881 3.792866 35 H 2.118398 4.258544 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826420 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774983 4.030344 2.683311 4.593831 2.150248 41 H 4.889461 7.136066 6.280207 9.778164 6.913797 42 H 7.638218 10.049854 9.628576 13.940960 10.620975 43 H 6.510789 8.766360 8.659657 13.628462 9.868003 44 H 3.388296 5.143697 5.011402 9.887132 6.131578 45 H 2.546026 3.913080 3.528338 8.131804 4.476688 46 H 2.764295 4.797989 4.187316 8.566606 5.081690 47 H 2.690423 4.481700 4.391620 9.421607 5.574939 48 H 3.434131 5.704593 5.400959 10.235581 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037594 9.080600 9.038036 7.930066 6.717726 27 C 8.707724 9.617748 9.376165 8.155207 7.068191 28 C 10.090593 11.001337 10.736287 9.493948 8.430757 29 C 10.847249 11.857694 11.719389 10.531998 9.387520 30 C 10.325623 11.435615 11.459814 10.366933 9.134059 31 C 8.970771 10.104163 10.188849 9.147713 7.883555 32 H 7.856368 8.302414 8.032884 7.270422 6.765269 33 H 9.090412 10.050066 10.099623 9.188410 8.134017 34 H 5.120947 6.012344 5.856929 4.738838 3.549834 35 H 6.800447 8.070159 8.399507 7.541862 6.166782 36 H 2.929410 4.249296 5.271603 5.283640 4.287651 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262534 9.057900 8.684975 7.412172 6.426455 42 H 11.924949 12.924540 12.757691 11.549911 10.427116 43 H 11.052800 12.215037 12.322644 11.275972 10.010502 44 H 7.097346 8.255515 8.567673 7.788498 6.551794 45 H 5.418691 6.521395 6.821676 6.100867 4.908246 46 H 6.437709 7.422966 7.300827 6.143222 4.914339 47 H 6.771939 7.925515 8.078722 7.113221 5.803300 48 H 7.827884 8.929386 8.929054 7.816107 6.534948 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649025 5.638958 6.474504 7.246082 7.254664 33 H 3.121892 3.604833 4.014653 4.035525 3.598851 34 H 3.194434 3.608132 4.993255 5.875259 5.633194 35 H 2.758629 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312033 9.598531 10.022268 9.203339 37 H 8.338218 9.149169 10.518452 11.160988 10.515023 38 H 10.059376 10.641801 12.027391 12.854195 12.386077 39 H 8.155164 8.195961 9.481306 10.612259 10.588803 40 H 5.896995 6.131483 7.471941 8.478048 8.316517 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910843 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131351 5.425715 46 H 3.320586 3.653292 4.737910 5.443986 5.226284 47 H 4.006246 4.726046 5.640879 5.962962 5.409417 48 H 2.663620 3.188239 3.928231 4.239073 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951923 4.910501 0.000000 35 H 2.824019 7.117040 4.795805 3.492952 0.000000 36 H 7.843566 8.688682 8.556260 5.241774 5.201964 37 H 9.137482 8.315095 9.275426 5.649700 6.813027 38 H 11.038943 9.057780 10.896024 7.036246 8.940053 39 H 9.446152 7.324251 9.455404 5.024252 8.080820 40 H 7.124815 6.403560 7.536340 2.762080 5.623165 41 H 3.368415 5.283107 4.149043 3.165931 4.518271 42 H 3.389596 8.032545 4.802513 6.928983 6.056087 43 H 2.135099 8.047853 4.125997 6.554352 4.566535 44 H 2.794041 5.150831 2.702169 3.633598 2.572181 45 H 4.099031 4.582082 3.798091 2.546473 3.019072 46 H 4.247931 7.379909 6.214288 2.662281 3.061599 47 H 4.429265 8.570765 6.827303 3.900316 2.516913 48 H 3.068387 7.874458 5.718102 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309157 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298195 4.957104 4.301407 0.000000 40 H 4.758644 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815024 10.103619 7.350907 5.444930 42 H 11.085362 12.244297 13.926227 11.589046 9.497614 43 H 9.711222 11.158570 13.134055 11.550448 9.235042 44 H 6.035327 7.109089 9.065087 8.302755 6.104969 45 H 4.819065 5.519170 7.341712 6.673109 4.592432 46 H 5.809595 6.874461 8.449161 6.369740 4.033458 47 H 5.372397 6.959684 8.856038 7.531680 5.145073 48 H 6.701139 8.108009 9.919664 8.081803 5.695763 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965286 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492369 6.400429 6.061851 4.762900 4.395575 47 H 4.894385 6.878345 5.989842 4.918711 4.817703 48 H 3.550519 5.137169 4.551639 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211354663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000028 0.000003 0.000001 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1651 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2268 228. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000139 -0.000001089 -0.000000829 2 9 -0.000000038 -0.000000192 -0.000000155 3 9 0.000000921 0.000001393 0.000000585 4 8 0.000000164 0.000000331 0.000000204 5 7 -0.000000190 -0.000000114 0.000000292 6 7 -0.000000984 0.000000681 0.000001059 7 7 -0.000000724 0.000000460 0.000000714 8 7 0.000000087 -0.000000351 -0.000000212 9 7 -0.000000222 -0.000000075 0.000000090 10 6 -0.000001017 0.000000596 0.000001125 11 6 -0.000001028 0.000001073 0.000001223 12 6 -0.000000382 -0.000000091 0.000000176 13 6 0.000000122 -0.000000006 0.000000011 14 6 0.000000287 -0.000000282 -0.000000387 15 6 0.000000799 -0.000000152 -0.000000598 16 6 0.000000105 -0.000000502 -0.000000477 17 6 -0.000000182 -0.000001062 -0.000000666 18 6 -0.000000078 -0.000000692 -0.000000597 19 6 -0.000000223 -0.000000276 0.000000011 20 6 -0.000000144 -0.000000548 -0.000000378 21 6 -0.000000427 -0.000000831 -0.000000425 22 6 -0.000000529 -0.000000643 -0.000000282 23 6 -0.000000180 -0.000000285 -0.000000183 24 6 0.000000081 -0.000000034 -0.000000149 25 6 0.000000077 -0.000000132 -0.000000171 26 6 0.000000262 0.000000365 0.000000108 27 6 0.000000569 0.000000756 0.000000264 28 6 0.000000736 0.000000965 0.000000368 29 6 0.000000606 0.000000843 0.000000325 30 6 0.000000383 0.000000423 0.000000092 31 6 0.000000207 0.000000151 -0.000000004 32 1 -0.000000991 0.000000842 0.000001277 33 1 -0.000000621 0.000000452 0.000000758 34 1 0.000000149 0.000000222 0.000000018 35 1 0.000000180 -0.000000470 -0.000000465 36 1 -0.000000370 -0.000001339 -0.000000895 37 1 -0.000000590 -0.000001133 -0.000000548 38 1 -0.000000655 -0.000000913 -0.000000344 39 1 0.000000271 0.000000254 0.000000064 40 1 0.000000319 0.000000029 -0.000000115 41 1 0.000000589 0.000000899 0.000000369 42 1 0.000000760 0.000001016 0.000000375 43 1 0.000000311 0.000000271 0.000000034 44 1 -0.000000511 -0.000000244 0.000000132 45 1 -0.000000538 -0.000000255 0.000000089 46 1 0.000000918 0.000000073 -0.000000476 47 1 0.000000918 -0.000000406 -0.000000864 48 1 0.000000938 0.000000020 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000050 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -9.09D-13 DEPred=-1.06D-11 R= 8.58D-02 Trust test= 8.58D-02 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-6.93074763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87256 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00363 D9 3.10720 -0.00000 0.00000 -0.00001 -0.00001 3.10720 D10 -0.00518 0.00000 0.00000 0.00001 0.00001 -0.00517 D11 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13879 D12 -3.10432 0.00000 0.00000 0.00001 0.00001 -3.10431 D13 0.04525 -0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58356 -0.00000 0.00000 -0.00001 -0.00001 -1.58356 D15 2.55362 -0.00000 0.00000 -0.00001 -0.00001 2.55361 D16 0.51161 -0.00000 0.00000 -0.00001 -0.00001 0.51161 D17 1.51155 0.00000 0.00000 -0.00000 -0.00000 1.51155 D18 -0.63447 0.00000 0.00000 -0.00000 -0.00000 -0.63447 D19 -2.67647 0.00000 0.00000 -0.00000 -0.00000 -2.67647 D20 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D22 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D23 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D24 0.00415 -0.00000 0.00000 -0.00001 -0.00001 0.00414 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01294 -0.00000 0.00000 -0.00000 -0.00000 0.01294 D29 3.13921 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0.00000 0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 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 0.000011 0.000004 NO Predicted change in Energy=-1.131489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972958 6.685671 2 9 0 -2.018490 10.802731 2.800189 3 9 0 2.366572 9.395215 -0.054848 4 8 0 1.083374 8.432577 4.455565 5 7 0 1.115335 11.190445 5.099054 6 7 0 2.097016 10.918148 5.982106 7 7 0 2.730064 12.575629 4.579134 8 7 0 -0.484683 7.382124 6.489047 9 7 0 3.758517 4.215880 11.982161 10 6 0 3.039216 11.773525 5.629298 11 6 0 1.511157 12.175282 4.271203 12 6 0 -0.112705 10.433346 5.106643 13 6 0 -0.057034 9.194294 4.172750 14 6 0 -1.349041 8.335056 4.371638 15 6 0 -1.352179 7.108869 3.451823 16 6 0 -1.469126 7.889810 5.802129 17 6 0 -2.181897 7.279896 8.045552 18 6 0 -0.861542 7.036547 7.767929 19 6 0 2.977805 4.698300 11.269392 20 6 0 0.125556 6.445501 8.681324 21 6 0 -0.111903 6.374177 10.061045 22 6 0 0.817380 5.800574 10.912229 23 6 0 2.015285 5.290121 10.393831 24 6 0 2.267867 5.364733 9.018330 25 6 0 1.329330 5.937654 8.175091 26 6 0 0.056485 9.651384 2.723854 27 6 0 1.173928 9.306746 1.963450 28 6 0 1.281479 9.742301 0.651784 29 6 0 0.308408 10.522354 0.047122 30 6 0 -0.810995 10.873874 0.793771 31 6 0 -0.916157 10.437340 2.103753 32 1 0 3.982970 11.823846 6.155273 33 1 0 0.886153 12.564621 3.479441 34 1 0 0.931536 8.013624 5.323168 35 1 0 -2.212461 8.963232 4.133948 36 1 0 -2.731949 7.071849 8.951960 37 1 0 -1.024025 6.787090 10.479756 38 1 0 0.627635 5.752001 11.979094 39 1 0 3.196210 4.971181 8.618313 40 1 0 1.519953 5.990361 7.109041 41 1 0 1.954610 8.701578 2.407149 42 1 0 0.428274 10.844593 -0.981050 43 1 0 -1.604696 11.481730 0.373491 44 1 0 -0.937377 11.088957 4.820663 45 1 0 -0.265812 10.108330 6.137467 46 1 0 -0.463414 6.500621 3.634176 47 1 0 -2.239524 6.496787 3.633177 48 1 0 -1.354688 7.415219 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898406 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787180 0.000000 5 N 5.430693 3.905889 5.599210 2.832126 0.000000 6 N 5.895806 5.203394 6.231918 3.088019 1.348193 7 N 7.617029 5.371832 5.632135 4.460015 2.190068 8 N 2.554162 5.259352 7.416519 2.774402 4.358377 9 N 9.345095 12.691298 13.177731 9.032529 10.149292 10 C 7.181376 5.875942 6.198252 4.045356 2.079052 11 C 6.595174 4.062781 5.212986 3.771581 1.346074 12 C 4.082163 3.014663 5.819409 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714193 3.809621 5.599396 2.948155 5.045916 16 C 1.736538 4.218833 7.161216 2.936510 4.250641 17 C 1.714008 6.320672 9.527834 4.987853 5.903049 18 C 2.541483 6.340435 8.785208 4.086974 5.318440 19 C 8.186118 11.573869 12.274894 7.997621 9.148214 20 C 3.980877 7.626935 9.489134 4.766857 6.027173 21 C 4.697982 8.715916 10.844390 6.089919 7.023098 22 C 6.071661 9.943285 11.644664 6.977586 7.933000 23 C 6.761598 10.213893 11.231656 6.782809 7.978622 24 C 6.292322 9.306447 9.928599 5.624368 7.115334 25 C 4.977392 7.985389 8.986795 4.485534 6.090945 26 C 5.255760 2.374225 3.622611 2.353468 3.021829 27 C 6.417353 3.623484 2.346008 2.642538 3.658384 28 C 7.585749 4.077983 1.340607 4.027824 4.680057 29 C 7.827124 3.615584 2.348804 4.939849 5.159409 30 C 6.910547 2.342822 3.606040 4.791377 4.727201 31 C 5.590323 1.354131 4.064713 3.680789 3.696749 32 H 7.958654 6.951028 6.861238 4.774659 3.120917 33 H 6.794840 3.464476 4.972723 4.250353 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190016 35 H 2.837852 2.280416 6.220946 3.353738 4.118997 36 H 2.449670 7.229992 10.607334 6.051929 6.827102 37 H 4.422244 8.722962 11.369975 6.590875 7.274500 38 H 6.770292 10.805746 12.693016 7.999793 8.783478 39 H 7.118046 9.749392 9.771596 5.811524 7.442746 40 H 4.918926 7.365167 7.976910 3.632624 5.589690 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.861002 4.504017 2.591438 5.983624 6.128567 43 H 7.348250 2.553650 4.506439 5.760762 5.460253 44 H 4.157631 2.309340 6.128251 3.357542 2.073989 45 H 3.482609 3.832949 6.766295 2.730796 2.038834 46 H 4.209658 4.649940 5.476896 2.607621 5.160695 47 H 3.466764 4.391341 6.574081 3.932589 5.952672 48 H 4.608269 3.474727 4.879403 3.345549 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407450 6.399598 0.000000 9 N 9.147767 11.213739 7.629165 0.000000 10 C 1.320563 1.357126 5.695739 9.899205 0.000000 11 C 2.202454 1.319406 5.645934 11.307589 2.083457 12 C 2.425764 3.598468 3.370365 10.045695 3.464658 13 C 3.299298 4.400736 2.971881 10.016484 4.284942 14 C 4.597965 5.887666 2.477623 10.048623 5.715031 15 C 5.727991 6.915273 3.170480 10.356412 6.766445 16 C 4.681943 6.409821 1.303353 8.889253 5.953005 17 C 5.983625 8.011753 2.305145 7.757165 7.300069 18 C 5.197023 7.331403 1.377311 6.860092 6.498355 19 C 8.210827 10.337952 6.484091 1.162016 9.048384 20 C 5.583637 7.822397 2.460840 5.391210 6.796479 21 C 6.493438 8.751350 3.730160 4.830020 7.663087 22 C 7.220328 9.469309 4.874546 3.508034 8.277805 23 C 7.151551 9.348810 5.086615 2.591456 8.110718 24 C 6.331529 8.480395 4.247784 3.510868 7.290620 25 C 5.495802 7.678260 2.867033 4.833140 6.592584 26 C 4.047798 4.375076 4.429343 11.356320 4.673519 27 C 4.426997 4.466425 5.190008 11.531331 4.796118 28 C 5.519062 5.054722 6.539373 12.847354 5.656073 29 C 6.211265 5.533488 7.210301 13.932696 6.339041 30 C 5.947883 5.455643 6.688420 13.798166 6.246265 31 C 4.934775 4.898440 5.362025 12.575455 5.464415 32 H 2.099310 2.149225 6.308742 9.585622 1.081598 33 H 3.231160 2.146963 6.147780 12.257578 3.143788 34 H 3.198250 4.959857 1.940036 8.170488 4.321214 35 H 5.080253 6.138090 3.321386 10.944605 6.141167 36 H 6.850763 8.902066 3.348495 7.711345 8.151822 37 H 6.858234 9.078419 4.070714 5.633921 8.056141 38 H 8.050591 10.283069 5.833967 3.487421 9.077135 39 H 6.597289 8.623218 4.888291 3.493157 7.431739 40 H 5.087834 7.157551 2.517928 5.648651 6.159771 41 H 4.208774 4.508560 4.934876 10.726436 4.582082 42 H 7.160702 6.261818 8.283993 14.935702 7.167750 43 H 6.743654 6.137930 7.447230 14.707749 7.019585 44 H 3.253562 3.964675 4.090116 10.980786 4.115315 45 H 2.502578 4.182253 2.757483 9.223700 3.735549 46 H 5.619886 6.927984 2.987941 9.629829 6.637202 47 H 6.623555 7.908473 3.466884 10.530174 7.726161 48 H 6.082406 6.931892 4.177894 11.320042 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200636 4.781525 4.814411 3.912116 4.671191 18 C 6.653073 4.379662 4.269475 3.668593 4.344505 19 C 10.345577 8.967802 8.932331 8.917769 9.256025 20 C 7.362027 5.360785 5.283601 4.931353 5.474617 21 C 8.355203 6.404916 6.529019 6.143689 6.764604 22 C 9.231546 7.485483 7.596217 7.341410 7.878849 23 C 9.227468 7.676943 7.631443 7.540366 7.927114 24 C 8.336150 6.830758 6.599269 6.595194 6.865329 25 C 7.360802 5.630815 5.342887 5.233303 5.556212 26 C 3.298548 2.513518 1.523522 2.534446 2.996441 27 C 3.697019 3.578312 2.531584 3.620625 3.664306 28 C 4.367189 4.718798 3.806458 4.768363 4.659543 29 C 4.692722 5.077796 4.349494 5.121801 5.099159 30 C 4.379337 4.391189 3.847979 4.419979 4.640407 31 C 3.689192 3.108520 2.562031 3.122545 3.617475 32 H 3.127792 4.450581 5.212156 6.616899 7.616001 33 H 1.081251 2.861440 3.567826 4.866347 5.897128 34 H 4.331511 2.644310 1.922164 2.491939 3.088020 35 H 4.919496 2.741596 2.168124 1.093890 2.155003 36 H 8.121482 5.739910 5.873738 4.948482 5.670682 37 H 8.602667 6.557135 6.819679 6.309591 7.042944 38 H 10.072275 8.348274 8.559040 8.273621 8.858617 39 H 8.581132 7.288072 6.941276 7.071719 7.207647 40 H 6.804898 5.139580 4.623189 4.606744 4.782828 41 H 3.967110 3.815767 2.721548 3.861044 3.816140 42 H 5.525353 6.125503 5.433292 6.173159 6.064323 43 H 5.038027 5.072266 4.697020 5.094321 5.353673 44 H 2.734471 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042062 4.213963 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238157 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027774 2.501814 3.716849 1.401822 22 C 5.975461 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799761 24 C 5.539412 4.941108 3.761870 2.452637 2.423041 25 C 4.156106 3.761264 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540033 7.376695 28 C 6.125651 8.527966 7.909055 11.876577 8.756629 29 C 6.573433 8.982763 8.551637 12.922253 9.550058 30 C 5.866977 8.208798 7.960308 12.737007 9.094014 31 C 4.524784 6.846643 6.606910 11.493844 7.764301 32 H 6.732511 7.888360 6.999156 8.828249 7.084291 33 H 5.726786 7.628277 7.211461 11.266648 8.067325 34 H 2.451104 4.200380 3.185383 7.108880 3.792865 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490733 1.080471 2.213956 6.603448 2.937838 37 H 4.826416 2.740232 2.728119 4.582709 2.161615 38 H 6.864512 5.069584 4.647754 2.671565 3.407098 39 H 6.181800 5.880668 4.631872 2.674021 3.406832 40 H 3.774986 4.030341 2.683311 4.593831 2.150249 41 H 4.889461 7.136067 6.280207 9.778165 6.913797 42 H 7.638219 10.049856 9.628576 13.940960 10.620975 43 H 6.510790 8.766362 8.659657 13.628460 9.868002 44 H 3.388300 5.143703 5.011402 9.887126 6.131575 45 H 2.546026 3.913081 3.528335 8.131797 4.476683 46 H 2.764295 4.797988 4.187319 8.566615 5.081695 47 H 2.690424 4.481700 4.391623 9.421617 5.574945 48 H 3.434131 5.704593 5.400961 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037588 9.080594 9.038035 7.930071 6.717731 27 C 8.707719 9.617744 9.376165 8.155213 7.068197 28 C 10.090588 11.001332 10.736287 9.493953 8.430764 29 C 10.847243 11.857689 11.719389 10.532004 9.387525 30 C 10.325617 11.435609 11.459812 10.366937 9.134065 31 C 8.970764 10.104156 10.188847 9.147716 7.883560 32 H 7.856331 8.302372 8.032853 7.270406 6.765259 33 H 9.090392 10.050044 10.099608 9.188406 8.134017 34 H 5.120940 6.012339 5.856928 4.738842 3.549839 35 H 6.800443 8.070156 8.399506 7.541864 6.166785 36 H 2.929413 4.249298 5.271601 5.283636 4.287647 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262530 9.057897 8.684976 7.412178 6.426461 42 H 11.924944 12.924535 12.757691 11.549916 10.427122 43 H 11.052793 12.215031 12.322642 11.275976 10.010507 44 H 7.097335 8.255503 8.567667 7.788500 6.551799 45 H 5.418676 6.521381 6.821670 6.100870 4.908251 46 H 6.437717 7.422975 7.300836 6.143229 4.914344 47 H 6.771949 7.925526 8.078730 7.113226 5.803303 48 H 7.827888 8.929392 8.929060 7.816113 6.534953 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649028 5.638962 6.474509 7.246089 7.254671 33 H 3.121892 3.604829 4.014650 4.035525 3.598855 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295113 8.312034 9.598533 10.022270 9.203341 37 H 8.338207 9.149160 10.518443 11.160977 10.515012 38 H 10.059367 10.641793 12.027383 12.854187 12.386068 39 H 8.155172 8.195971 9.481317 10.612268 10.588811 40 H 5.897007 6.131496 7.471953 8.478059 8.316528 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459109 4.487517 5.711463 6.131350 5.425714 46 H 3.320586 3.653293 4.737911 5.443987 5.226284 47 H 4.006246 4.726046 5.640880 5.962964 5.409418 48 H 2.663620 3.188239 3.928233 4.239075 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109045 4.159219 0.000000 34 H 4.433170 4.951913 4.910495 0.000000 35 H 2.824020 7.117038 4.795810 3.492952 0.000000 36 H 7.843568 8.688675 8.556265 5.241774 5.201964 37 H 9.137471 8.315050 9.275400 5.649690 6.813020 38 H 11.038933 9.057729 10.895996 7.036238 8.940048 39 H 9.446160 7.324245 9.455406 5.024260 8.080824 40 H 7.124826 6.403566 7.536351 2.762095 5.623170 41 H 3.368415 5.283108 4.149037 3.165932 4.518271 42 H 3.389596 8.032553 4.802512 6.928985 6.056089 43 H 2.135099 8.047861 4.126004 6.554353 4.566537 44 H 2.794039 5.150831 2.702170 3.633596 2.572183 45 H 4.099030 4.582081 3.798091 2.546472 3.019069 46 H 4.247931 7.379904 6.214288 2.662285 3.061599 47 H 4.429265 8.570762 6.827306 3.900318 2.516913 48 H 3.068387 7.874457 5.718103 3.756729 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309167 0.000000 38 H 4.710875 2.459148 0.000000 39 H 6.298190 4.957104 4.301407 0.000000 40 H 4.758638 4.297478 4.956860 2.475170 0.000000 41 H 8.213063 8.815016 10.103613 7.350918 5.444943 42 H 11.085364 12.244287 13.926219 11.589056 9.497626 43 H 9.711225 11.158558 13.134045 11.550456 9.235053 44 H 6.035334 7.109071 9.065070 8.302763 6.104983 45 H 4.819068 5.519147 7.341693 6.673117 4.592448 46 H 5.809594 6.874468 8.449170 6.369746 4.033460 47 H 5.372395 6.959695 8.856051 7.531683 5.145072 48 H 6.701138 8.108012 9.919670 8.081810 5.695767 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514081 0.000000 45 H 4.563387 7.190072 6.074724 1.773867 0.000000 46 H 3.492370 6.400430 6.061851 4.762901 4.395575 47 H 4.894385 6.878347 5.989843 4.918713 4.817702 48 H 3.550520 5.137171 4.551640 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212227749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000022 -0.000001 -0.000002 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3121. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2854 2396. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 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 -0.000000199 -0.000000993 -0.000000770 2 9 -0.000000061 -0.000000230 -0.000000142 3 9 0.000000949 0.000001372 0.000000568 4 8 0.000000312 0.000000382 0.000000101 5 7 -0.000000831 0.000000541 0.000001364 6 7 -0.000000698 0.000000175 -0.000000067 7 7 -0.000000740 0.000001416 0.000001599 8 7 -0.000000036 -0.000000445 -0.000000261 9 7 -0.000000252 -0.000000150 0.000000081 10 6 -0.000000904 0.000000541 0.000001235 11 6 -0.000000670 -0.000000466 0.000000233 12 6 -0.000000382 0.000000178 0.000000299 13 6 0.000000105 0.000000151 0.000000050 14 6 0.000000262 -0.000000305 -0.000000420 15 6 0.000000811 -0.000000135 -0.000000550 16 6 0.000000210 -0.000000579 -0.000000430 17 6 -0.000000126 -0.000001104 -0.000000737 18 6 -0.000000001 -0.000000595 -0.000000576 19 6 -0.000000249 -0.000000085 -0.000000048 20 6 -0.000000143 -0.000000546 -0.000000416 21 6 -0.000000401 -0.000000796 -0.000000514 22 6 -0.000000428 -0.000000757 -0.000000302 23 6 -0.000000182 -0.000000362 -0.000000160 24 6 0.000000050 -0.000000005 -0.000000075 25 6 0.000000047 -0.000000143 -0.000000133 26 6 0.000000308 0.000000304 0.000000146 27 6 0.000000558 0.000000747 0.000000308 28 6 0.000000696 0.000001005 0.000000398 29 6 0.000000645 0.000000791 0.000000293 30 6 0.000000375 0.000000408 0.000000126 31 6 0.000000202 0.000000250 0.000000017 32 1 -0.000000998 0.000000914 0.000001280 33 1 -0.000000691 0.000000509 0.000000620 34 1 0.000000168 0.000000142 0.000000053 35 1 0.000000135 -0.000000437 -0.000000493 36 1 -0.000000387 -0.000001345 -0.000000873 37 1 -0.000000629 -0.000001146 -0.000000547 38 1 -0.000000664 -0.000000943 -0.000000366 39 1 0.000000242 0.000000296 0.000000093 40 1 0.000000325 0.000000083 -0.000000096 41 1 0.000000604 0.000000894 0.000000381 42 1 0.000000763 0.000001009 0.000000375 43 1 0.000000301 0.000000263 0.000000046 44 1 -0.000000601 -0.000000245 0.000000111 45 1 -0.000000592 -0.000000277 0.000000071 46 1 0.000000923 0.000000076 -0.000000484 47 1 0.000000928 -0.000000388 -0.000000854 48 1 0.000000946 0.000000031 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001599 RMS 0.000000581 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 0.000000075 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= -8.64D-12 DEPred=-1.13D-11 R= 7.64D-01 Trust test= 7.64D-01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.30889509D-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= 2.41177668D-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 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 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-3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000018 0.000004 NO Predicted change in Energy=-2.209980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972971 6.685679 2 9 0 -2.018489 10.802732 2.800187 3 9 0 2.366571 9.395202 -0.054847 4 8 0 1.083373 8.432580 4.455567 5 7 0 1.115339 11.190448 5.099049 6 7 0 2.097022 10.918148 5.982097 7 7 0 2.730065 12.575634 4.579128 8 7 0 -0.484684 7.382128 6.489051 9 7 0 3.758516 4.215868 11.982155 10 6 0 3.039220 11.773530 5.629291 11 6 0 1.511163 12.175278 4.271191 12 6 0 -0.112702 10.433351 5.106642 13 6 0 -0.057034 9.194297 4.172752 14 6 0 -1.349042 8.335061 4.371642 15 6 0 -1.352184 7.108873 3.451830 16 6 0 -1.469127 7.889818 5.802135 17 6 0 -2.181896 7.279905 8.045557 18 6 0 -0.861542 7.036552 7.767933 19 6 0 2.977805 4.698293 11.269389 20 6 0 0.125555 6.445502 8.681326 21 6 0 -0.111918 6.374145 10.061043 22 6 0 0.817365 5.800539 10.912225 23 6 0 2.015284 5.290116 10.393829 24 6 0 2.267880 5.364762 9.018333 25 6 0 1.329342 5.937684 8.175096 26 6 0 0.056485 9.651383 2.723854 27 6 0 1.173927 9.306741 1.963452 28 6 0 1.281478 9.742292 0.651784 29 6 0 0.308408 10.522343 0.047120 30 6 0 -0.810995 10.873867 0.793769 31 6 0 -0.916156 10.437338 2.103752 32 1 0 3.982973 11.823853 6.155267 33 1 0 0.886158 12.564616 3.479428 34 1 0 0.931534 8.013625 5.323170 35 1 0 -2.212461 8.963238 4.133953 36 1 0 -2.731949 7.071861 8.951966 37 1 0 -1.024052 6.787032 10.479753 38 1 0 0.627609 5.751938 11.979087 39 1 0 3.196234 4.971234 8.618317 40 1 0 1.519977 5.990417 7.109049 41 1 0 1.954608 8.701574 2.407152 42 1 0 0.428274 10.844579 -0.981053 43 1 0 -1.604694 11.481724 0.373486 44 1 0 -0.937375 11.088963 4.820662 45 1 0 -0.265809 10.108337 6.137467 46 1 0 -0.463418 6.500625 3.634181 47 1 0 -2.239528 6.496791 3.633188 48 1 0 -1.354695 7.415221 2.402882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898406 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430692 3.905889 5.599208 2.832125 0.000000 6 N 5.895807 5.203394 6.231911 3.088014 1.348192 7 N 7.617028 5.371832 5.632140 4.460018 2.190068 8 N 2.554162 5.259354 7.416517 2.774403 4.358380 9 N 9.345096 12.691301 13.177725 9.032529 10.149301 10 C 7.181376 5.875943 6.198252 4.045357 2.079053 11 C 6.595174 4.062780 5.212980 3.771576 1.346074 12 C 4.082162 3.014664 5.819409 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400260 2.493412 14 C 2.843727 3.001172 5.875669 2.435816 3.841293 15 C 3.714193 3.809619 5.599395 2.948156 5.045915 16 C 1.736538 4.218834 7.161215 2.936511 4.250642 17 C 1.714008 6.320674 9.527832 4.987853 5.903052 18 C 2.541483 6.340437 8.785206 4.086975 5.318445 19 C 8.186119 11.573872 12.274888 7.997621 9.148221 20 C 3.980877 7.626938 9.489131 4.766858 6.027180 21 C 4.697981 8.715930 10.844396 6.089930 7.023128 22 C 6.071661 9.943298 11.644668 6.977595 7.933027 23 C 6.761599 10.213896 11.231651 6.782809 7.978629 24 C 6.292323 9.306440 9.928584 5.624357 7.115318 25 C 4.977394 7.985381 8.986781 4.485521 6.090927 26 C 5.255760 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642536 3.658382 28 C 7.585749 4.077983 1.340607 4.027822 4.680055 29 C 7.827124 3.615584 2.348804 4.939847 5.159408 30 C 6.910547 2.342822 3.606040 4.791376 4.727200 31 C 5.590323 1.354131 4.064713 3.680789 3.696749 32 H 7.958654 6.951029 6.861241 4.774662 3.120918 33 H 6.794839 3.464474 4.972716 4.250349 2.136359 34 H 4.125039 4.779874 5.735081 0.975353 3.190019 35 H 2.837853 2.280415 6.220946 3.353738 4.118996 36 H 2.449669 7.229994 10.607332 6.051929 6.827104 37 H 4.422243 8.722987 11.369990 6.590895 7.274548 38 H 6.770291 10.805765 12.693026 7.999807 8.783518 39 H 7.118048 9.749377 9.771572 5.811505 7.442714 40 H 4.918930 7.365148 7.976884 3.632595 5.589647 41 H 6.558009 4.511634 2.590806 2.242188 3.761007 42 H 8.861002 4.504018 2.591438 5.983622 6.128566 43 H 7.348251 2.553651 4.506439 5.760761 5.460253 44 H 4.157631 2.309341 6.128252 3.357542 2.073989 45 H 3.482609 3.832951 6.766294 2.730796 2.038834 46 H 4.209660 4.649937 5.476892 2.607621 5.160693 47 H 3.466764 4.391341 6.574080 3.932589 5.952671 48 H 4.608269 3.474724 4.879404 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407454 6.399603 0.000000 9 N 9.147777 11.213751 7.629165 0.000000 10 C 1.320563 1.357126 5.695744 9.899218 0.000000 11 C 2.202454 1.319406 5.645936 11.307598 2.083457 12 C 2.425764 3.598468 3.370369 10.045701 3.464658 13 C 3.299295 4.400739 2.971882 10.016485 4.284943 14 C 4.597963 5.887667 2.477623 10.048622 5.715032 15 C 5.727988 6.915275 3.170478 10.356408 6.766446 16 C 4.681943 6.409823 1.303353 8.889253 5.953007 17 C 5.983630 8.011757 2.305145 7.757167 7.300073 18 C 5.197028 7.331409 1.377311 6.860092 6.498361 19 C 8.210837 10.337963 6.484091 1.162016 9.048395 20 C 5.583645 7.822405 2.460839 5.391211 6.796488 21 C 6.493473 8.751385 3.730163 4.830020 7.663123 22 C 7.220361 9.469343 4.874549 3.508034 8.277841 23 C 7.151560 9.348820 5.086615 2.591456 8.110729 24 C 6.331510 8.480379 4.247781 3.510869 7.290602 25 C 5.495780 7.678241 2.867029 4.833140 6.592564 26 C 4.047793 4.375079 4.429344 11.356320 4.673519 27 C 4.426991 4.466429 5.190007 11.531327 4.796118 28 C 5.519056 5.054726 6.539372 12.847349 5.656073 29 C 6.211260 5.533491 7.210300 13.932694 6.339041 30 C 5.947879 5.455645 6.688420 13.798166 6.246265 31 C 4.934772 4.898441 5.362026 12.575456 5.464415 32 H 2.099310 2.149225 6.308748 9.585638 1.081598 33 H 3.231160 2.146964 6.147781 12.257585 3.143788 34 H 3.198250 4.959863 1.940037 8.170488 4.321219 35 H 5.080251 6.138090 3.321387 10.944605 6.141167 36 H 6.850767 8.902069 3.348495 7.711348 8.151825 37 H 6.858290 9.078474 4.070720 5.633920 8.056198 38 H 8.050639 10.283119 5.833970 3.487421 9.077188 39 H 6.597251 8.623182 4.888287 3.493157 7.431700 40 H 5.087783 7.157506 2.517920 5.648650 6.159722 41 H 4.208766 4.508565 4.934874 10.726431 4.582082 42 H 7.160698 6.261821 8.283991 14.935699 7.167750 43 H 6.743652 6.137932 7.447230 14.707749 7.019586 44 H 3.253563 3.964675 4.090119 10.980793 4.115315 45 H 2.502579 4.182252 2.757487 9.223707 3.735549 46 H 5.619882 6.927986 2.987939 9.629825 6.637203 47 H 6.623552 7.908476 3.466879 10.530167 7.726162 48 H 6.082403 6.931896 4.177893 11.320038 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523732 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543930 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200639 4.781528 4.814412 3.912116 4.671189 18 C 6.653077 4.379666 4.269477 3.668593 4.344503 19 C 10.345584 8.967808 8.932332 8.917768 9.256021 20 C 7.362033 5.360790 5.283603 4.931353 5.474614 21 C 8.355233 6.404940 6.529031 6.143692 6.764598 22 C 9.231575 7.485504 7.596227 7.341413 7.878843 23 C 9.227475 7.676949 7.631444 7.540366 7.927110 24 C 8.336132 6.830746 6.599259 6.595190 6.865329 25 C 7.360781 5.630801 5.342876 5.233299 5.556213 26 C 3.298543 2.513518 1.523521 2.534446 2.996440 27 C 3.697012 3.578311 2.531584 3.620624 3.664305 28 C 4.367182 4.718798 3.806458 4.768362 4.659541 29 C 4.692717 5.077797 4.349493 5.121801 5.099157 30 C 4.379333 4.391189 3.847979 4.419979 4.640405 31 C 3.689188 3.108521 2.562031 3.122545 3.617474 32 H 3.127793 4.450581 5.212158 6.616901 7.616004 33 H 1.081251 2.861439 3.567822 4.866343 5.897124 34 H 4.331510 2.644312 1.922164 2.491938 3.088018 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121485 5.739912 5.873738 4.948482 5.670680 37 H 8.602718 6.557174 6.819701 6.309598 7.042937 38 H 10.072319 8.348304 8.559056 8.273626 8.858609 39 H 8.581097 7.288048 6.941258 7.071712 7.207648 40 H 6.804852 5.139546 4.623164 4.606736 4.782834 41 H 3.967103 3.815766 2.721547 3.861044 3.816139 42 H 5.525349 6.125504 5.433292 6.173158 6.064321 43 H 5.038025 5.072267 4.697019 5.094320 5.353670 44 H 2.734472 1.091648 2.187360 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042056 4.213962 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171984 1.093121 48 H 5.861900 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027771 2.501814 3.716849 1.401822 22 C 5.975462 4.404756 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423041 25 C 4.156104 3.761268 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755245 10.300164 6.765642 27 C 4.871231 7.236133 6.556592 10.540030 7.376694 28 C 6.125651 8.527965 7.909054 11.876573 8.756627 29 C 6.573433 8.982763 8.551637 12.922251 9.550057 30 C 5.866977 8.208799 7.960309 12.737007 9.094015 31 C 4.524784 6.846644 6.606911 11.493845 7.764303 32 H 6.732513 7.888364 6.999163 8.828262 7.084301 33 H 5.726785 7.628280 7.211465 11.266655 8.067330 34 H 2.451104 4.200380 3.185383 7.108880 3.792865 35 H 2.118398 4.258544 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826422 2.740226 2.728120 4.582708 2.161615 38 H 6.864515 5.069582 4.647754 2.671565 3.407098 39 H 6.181796 5.880672 4.631872 2.674021 3.406832 40 H 3.774982 4.030346 2.683311 4.593830 2.150248 41 H 4.889459 7.136065 6.280205 9.778160 6.913794 42 H 7.638219 10.049855 9.628576 13.940957 10.620974 43 H 6.510790 8.766363 8.659658 13.628460 9.868004 44 H 3.388300 5.143705 5.011406 9.887132 6.131580 45 H 2.546026 3.913084 3.528340 8.131804 4.476689 46 H 2.764296 4.797988 4.187318 8.566611 5.081693 47 H 2.690422 4.481696 4.391618 9.421610 5.574939 48 H 3.434131 5.704591 5.400959 10.235584 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037599 9.080603 9.038034 7.930060 6.717720 27 C 8.707727 9.617751 9.376163 8.155199 7.068183 28 C 10.090596 11.001339 10.736284 9.493940 8.430750 29 C 10.847253 11.857697 11.719387 10.531991 9.387513 30 C 10.325628 11.435619 11.459812 10.366927 9.134053 31 C 8.970776 10.104167 10.188848 9.147707 7.883550 32 H 7.856370 8.302412 8.032866 7.270389 6.765238 33 H 9.090421 10.050071 10.099615 9.188390 8.133998 34 H 5.120951 6.012347 5.856928 4.738832 3.549826 35 H 6.800448 8.070160 8.399507 7.541860 6.166781 36 H 2.929407 4.249295 5.271604 5.283643 4.287653 37 H 1.085257 2.133311 3.389057 3.872392 3.401661 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394789 3.872191 3.394928 2.143868 1.084241 41 H 8.262536 9.057901 8.684972 7.412163 6.426446 42 H 11.924952 12.924542 12.757689 11.549904 10.427109 43 H 11.052806 12.215042 12.322643 11.275967 10.010497 44 H 7.097358 8.255524 8.567673 7.788490 6.551786 45 H 5.418702 6.521404 6.821676 6.100858 4.908236 46 H 6.437710 7.422967 7.300832 6.143229 4.914346 47 H 6.771935 7.925512 8.078724 7.113228 5.803306 48 H 7.827884 8.929387 8.929058 7.816113 6.534953 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826118 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638964 6.474511 7.246090 7.254672 33 H 3.121886 3.604823 4.014643 4.035519 3.598850 34 H 3.194433 3.608131 4.993255 5.875258 5.633193 35 H 2.758629 4.036917 4.993999 5.048544 4.095295 36 H 7.295113 8.312033 9.598532 10.022269 9.203342 37 H 8.338227 9.149177 10.518460 11.160997 10.515033 38 H 10.059382 10.641806 12.027395 12.854201 12.386084 39 H 8.155153 8.195949 9.481294 10.612247 10.588792 40 H 5.896983 6.131470 7.471928 8.478036 8.316506 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459108 4.487516 5.711462 6.131350 5.425714 46 H 3.320583 3.653289 4.737906 5.443982 5.226280 47 H 4.006246 4.726046 5.640880 5.962963 5.409418 48 H 2.663621 3.188241 3.928233 4.239073 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506817 0.000000 33 H 3.109040 4.159220 0.000000 34 H 4.433170 4.951919 4.910495 0.000000 35 H 2.824020 7.117039 4.795807 3.492952 0.000000 36 H 7.843569 8.688679 8.556268 5.241774 5.201964 37 H 9.137493 8.315110 9.275448 5.649708 6.813030 38 H 11.038950 9.057786 10.896037 7.036251 8.940054 39 H 9.446142 7.324204 9.455373 5.024242 8.080817 40 H 7.124805 6.403517 7.536309 2.762064 5.623162 41 H 3.368415 5.283111 4.149031 3.165930 4.518271 42 H 3.389596 8.032555 4.802507 6.928983 6.056089 43 H 2.135099 8.047862 4.126000 6.554352 4.566537 44 H 2.794041 5.150831 2.702172 3.633598 2.572182 45 H 4.099030 4.582081 3.798092 2.546474 3.019069 46 H 4.247928 7.379908 6.214281 2.662282 3.061599 47 H 4.429266 8.570764 6.827302 3.900315 2.516915 48 H 3.068386 7.874461 5.718098 3.756729 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309150 0.000000 38 H 4.710869 2.459147 0.000000 39 H 6.298199 4.957104 4.301407 0.000000 40 H 4.758649 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815031 10.103623 7.350894 5.444915 42 H 11.085363 12.244306 13.926233 11.589034 9.497603 43 H 9.711226 11.158580 13.134062 11.550439 9.235032 44 H 6.035335 7.109109 9.065100 8.302741 6.104953 45 H 4.819070 5.519189 7.341725 6.673094 4.592414 46 H 5.809594 6.874460 8.449161 6.369749 4.033469 47 H 5.372391 6.959676 8.856032 7.531690 5.145085 48 H 6.701136 8.108008 9.919664 8.081810 5.695771 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492367 6.400425 6.061847 4.762900 4.395575 47 H 4.894385 6.878346 5.989843 4.918713 4.817701 48 H 3.550523 5.137169 4.551637 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213356868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000028 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3248 380. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000070 -0.000001099 -0.000000827 2 9 0.000000024 -0.000000202 -0.000000160 3 9 0.000000971 0.000001384 0.000000546 4 8 0.000000093 0.000000256 0.000000288 5 7 -0.000000171 -0.000000118 -0.000000410 6 7 -0.000000925 0.000000747 0.000001734 7 7 -0.000001047 0.000000044 0.000000506 8 7 0.000000139 -0.000000271 -0.000000430 9 7 -0.000000251 -0.000000019 0.000000061 10 6 -0.000000848 0.000000729 0.000000897 11 6 -0.000000906 0.000001678 0.000001570 12 6 -0.000000506 -0.000000358 0.000000086 13 6 0.000000082 0.000000023 -0.000000061 14 6 0.000000288 -0.000000219 -0.000000350 15 6 0.000000815 -0.000000134 -0.000000626 16 6 0.000000094 -0.000000496 -0.000000559 17 6 -0.000000360 -0.000001024 -0.000000629 18 6 -0.000000167 -0.000000734 -0.000000514 19 6 -0.000000277 -0.000000320 -0.000000041 20 6 -0.000000151 -0.000000561 -0.000000248 21 6 -0.000000418 -0.000000854 -0.000000312 22 6 -0.000000437 -0.000000667 -0.000000332 23 6 -0.000000204 -0.000000250 -0.000000086 24 6 0.000000112 -0.000000074 -0.000000042 25 6 0.000000177 -0.000000181 -0.000000240 26 6 0.000000252 0.000000419 0.000000064 27 6 0.000000503 0.000000777 0.000000286 28 6 0.000000692 0.000000952 0.000000426 29 6 0.000000604 0.000000878 0.000000288 30 6 0.000000378 0.000000420 0.000000095 31 6 0.000000241 0.000000066 0.000000080 32 1 -0.000001040 0.000000799 0.000001274 33 1 -0.000000538 0.000000371 0.000000911 34 1 0.000000196 0.000000246 -0.000000011 35 1 0.000000202 -0.000000527 -0.000000450 36 1 -0.000000338 -0.000001349 -0.000000873 37 1 -0.000000598 -0.000001104 -0.000000563 38 1 -0.000000658 -0.000000896 -0.000000370 39 1 0.000000287 0.000000241 0.000000035 40 1 0.000000305 0.000000042 -0.000000193 41 1 0.000000602 0.000000904 0.000000348 42 1 0.000000758 0.000001016 0.000000371 43 1 0.000000305 0.000000276 0.000000030 44 1 -0.000000437 -0.000000240 0.000000122 45 1 -0.000000540 -0.000000228 0.000000170 46 1 0.000000913 0.000000058 -0.000000476 47 1 0.000000910 -0.000000411 -0.000000865 48 1 0.000000944 0.000000011 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001734 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000622 RMS 0.000000095 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -2.55D-11 DEPred=-2.21D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.19843120D-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= 2.41177665D-03 Quartic linear search produced a step of -0.22793. Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 -0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 -0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 -0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 -0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 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0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 -0.00000 -0.00000 0.00000 -0.00000 2.63770 R45 2.61967 0.00000 -0.00000 0.00000 0.00000 2.61967 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 -0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 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2.09695 -0.00000 -0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 -0.00000 -0.00000 0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 -0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 -0.00000 0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 -0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 -0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 -0.00000 -0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 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-3.12462 0.00000 0.00000 0.00000 0.00000 -3.12462 D102 0.01295 0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 -0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.867352D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961768 7.973003 6.685691 2 9 0 -2.018488 10.802728 2.800183 3 9 0 2.366573 9.395195 -0.054847 4 8 0 1.083375 8.432582 4.455570 5 7 0 1.115337 11.190455 5.099043 6 7 0 2.097022 10.918161 5.982091 7 7 0 2.730062 12.575639 4.579111 8 7 0 -0.484686 7.382126 6.489053 9 7 0 3.758511 4.215845 11.982148 10 6 0 3.039219 11.773540 5.629278 11 6 0 1.511155 12.175288 4.271185 12 6 0 -0.112702 10.433355 5.106639 13 6 0 -0.057033 9.194299 4.172752 14 6 0 -1.349040 8.335062 4.371646 15 6 0 -1.352180 7.108870 3.451838 16 6 0 -1.469125 7.889825 5.802140 17 6 0 -2.181891 7.279935 8.045570 18 6 0 -0.861541 7.036560 7.767940 19 6 0 2.977800 4.698274 11.269384 20 6 0 0.125553 6.445502 8.681329 21 6 0 -0.111931 6.374112 10.061043 22 6 0 0.817351 5.800501 10.912222 23 6 0 2.015281 5.290103 10.393828 24 6 0 2.267888 5.364780 9.018335 25 6 0 1.329352 5.937709 8.175100 26 6 0 0.056486 9.651381 2.723854 27 6 0 1.173929 9.306737 1.963452 28 6 0 1.281479 9.742286 0.651784 29 6 0 0.308409 10.522335 0.047117 30 6 0 -0.810994 10.873860 0.793765 31 6 0 -0.916155 10.437333 2.103749 32 1 0 3.982975 11.823864 6.155249 33 1 0 0.886148 12.564623 3.479424 34 1 0 0.931533 8.013626 5.323172 35 1 0 -2.212460 8.963237 4.133953 36 1 0 -2.731942 7.071905 8.951983 37 1 0 -1.024075 6.786978 10.479754 38 1 0 0.627585 5.751876 11.979081 39 1 0 3.196250 4.971271 8.618320 40 1 0 1.519995 5.990465 7.109057 41 1 0 1.954610 8.701572 2.407154 42 1 0 0.428275 10.844569 -0.981057 43 1 0 -1.604694 11.481714 0.373481 44 1 0 -0.937376 11.088964 4.820659 45 1 0 -0.265806 10.108344 6.137466 46 1 0 -0.463413 6.500625 3.634190 47 1 0 -2.239523 6.496787 3.633199 48 1 0 -1.354694 7.415213 2.402889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898398 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641964 4.240219 4.787179 0.000000 5 N 5.430676 3.905887 5.599208 2.832127 0.000000 6 N 5.895793 5.203392 6.231910 3.088017 1.348192 7 N 7.617012 5.371827 5.632132 4.460018 2.190068 8 N 2.554161 5.259357 7.416519 2.774405 4.358391 9 N 9.345098 12.691306 13.177724 9.032530 10.149320 10 C 7.181361 5.875939 6.198246 4.045358 2.079052 11 C 6.595156 4.062777 5.212985 3.771583 1.346074 12 C 4.082146 3.014664 5.819409 2.420244 1.442685 13 C 4.030374 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875670 2.435815 3.841294 15 C 3.714203 3.809621 5.599397 2.948155 5.045916 16 C 1.736538 4.218833 7.161216 2.936509 4.250641 17 C 1.714008 6.320669 9.527833 4.987850 5.903042 18 C 2.541484 6.340438 8.785207 4.086975 5.318449 19 C 8.186120 11.573877 12.274888 7.997622 9.148240 20 C 3.980878 7.626941 9.489132 4.766859 6.027191 21 C 4.697981 8.715945 10.844407 6.089941 7.023161 22 C 6.071661 9.943311 11.644677 6.977604 7.933061 23 C 6.761601 10.213901 11.231651 6.782811 7.978646 24 C 6.292326 9.306434 9.928575 5.624349 7.115316 25 C 4.977396 7.985374 8.986772 4.485510 6.090918 26 C 5.255756 2.374225 3.622611 2.353468 3.021828 27 C 6.417350 3.623484 2.346008 2.642537 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939848 5.159407 30 C 6.910543 2.342822 3.606040 4.791377 4.727199 31 C 5.590318 1.354131 4.064713 3.680789 3.696747 32 H 7.958641 6.951025 6.861230 4.774661 3.120917 33 H 6.794820 3.464470 4.972726 4.250356 2.136359 34 H 4.125034 4.779874 5.735081 0.975353 3.190026 35 H 2.837850 2.280416 6.220946 3.353738 4.118997 36 H 2.449668 7.229986 10.607332 6.051925 6.827090 37 H 4.422242 8.723012 11.370009 6.590914 7.274596 38 H 6.770290 10.805785 12.693040 7.999821 8.783562 39 H 7.118050 9.749365 9.771555 5.811489 7.442699 40 H 4.918933 7.365130 7.976866 3.632570 5.589616 41 H 6.558008 4.511634 2.590806 2.242190 3.761009 42 H 8.860999 4.504017 2.591437 5.983624 6.128565 43 H 7.348245 2.553650 4.506439 5.760762 5.460251 44 H 4.157610 2.309342 6.128253 3.357542 2.073989 45 H 3.482591 3.832952 6.766294 2.730794 2.038834 46 H 4.209672 4.649938 5.476892 2.607619 5.160694 47 H 3.466779 4.391344 6.574083 3.932587 5.952672 48 H 4.608276 3.474726 4.879408 3.345552 5.255735 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407468 6.399614 0.000000 9 N 9.147802 11.213778 7.629164 0.000000 10 C 1.320563 1.357126 5.695756 9.899248 0.000000 11 C 2.202454 1.319406 5.645947 11.307621 2.083457 12 C 2.425764 3.598468 3.370376 10.045713 3.464658 13 C 3.299297 4.400737 2.971886 10.016488 4.284942 14 C 4.597965 5.887666 2.477622 10.048621 5.715032 15 C 5.727991 6.915273 3.170472 10.356397 6.766445 16 C 4.681945 6.409822 1.303353 8.889253 5.953007 17 C 5.983622 8.011747 2.305145 7.757169 7.300065 18 C 5.197035 7.331414 1.377311 6.860093 6.498368 19 C 8.210861 10.337989 6.484091 1.162016 9.048423 20 C 5.583660 7.822419 2.460840 5.391211 6.796504 21 C 6.493512 8.751425 3.730168 4.830019 7.663166 22 C 7.220401 9.469385 4.874552 3.508034 8.277886 23 C 7.151583 9.348843 5.086615 2.591456 8.110755 24 C 6.331510 8.480378 4.247778 3.510869 7.290602 25 C 5.495773 7.678232 2.867024 4.833140 6.592556 26 C 4.047794 4.375074 4.429347 11.356322 4.673516 27 C 4.426991 4.466424 5.190010 11.531328 4.796113 28 C 5.519055 5.054719 6.539374 12.847350 5.656067 29 C 6.211259 5.533482 7.210302 13.932695 6.339034 30 C 5.947878 5.455637 6.688422 13.798169 6.246259 31 C 4.934772 4.898435 5.362028 12.575460 5.464411 32 H 2.099310 2.149225 6.308760 9.585671 1.081598 33 H 3.231160 2.146963 6.147791 12.257605 3.143788 34 H 3.198260 4.959869 1.940038 8.170490 4.321226 35 H 5.080254 6.138089 3.321387 10.944606 6.141167 36 H 6.850754 8.902054 3.348495 7.711353 8.151812 37 H 6.858345 9.078531 4.070729 5.633919 8.056258 38 H 8.050691 10.283176 5.833975 3.487421 9.077248 39 H 6.597235 8.623164 4.888281 3.493157 7.431682 40 H 5.087750 7.157472 2.517910 5.648650 6.159688 41 H 4.208768 4.508561 4.934876 10.726431 4.582079 42 H 7.160696 6.261812 8.283994 14.935700 7.167743 43 H 6.743649 6.137923 7.447233 14.707753 7.019579 44 H 3.253563 3.964675 4.090124 10.980804 4.115315 45 H 2.502579 4.182253 2.757496 9.223719 3.735549 46 H 5.619884 6.927983 2.987933 9.629812 6.637202 47 H 6.623554 7.908474 3.466869 10.530150 7.726161 48 H 6.082407 6.931895 4.177888 11.320028 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523732 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965324 2.520032 1.502987 2.479412 17 C 7.200628 4.781518 4.814408 3.912116 4.671194 18 C 6.653082 4.379668 4.269478 3.668593 4.344501 19 C 10.345606 8.967819 8.932336 8.917767 9.256010 20 C 7.362045 5.360797 5.283606 4.931353 5.474608 21 C 8.355268 6.404964 6.529046 6.143697 6.764590 22 C 9.231610 7.485527 7.596240 7.341416 7.878833 23 C 9.227494 7.676959 7.631448 7.540365 7.927101 24 C 8.336131 6.830741 6.599253 6.595185 6.865321 25 C 7.360774 5.630791 5.342867 5.233293 5.556207 26 C 3.298546 2.513519 1.523521 2.534446 2.996442 27 C 3.697017 3.578312 2.531584 3.620625 3.664307 28 C 4.367187 4.718798 3.806458 4.768363 4.659544 29 C 4.692718 5.077797 4.349494 5.121801 5.099160 30 C 4.379332 4.391189 3.847979 4.419980 4.640408 31 C 3.689187 3.108521 2.562031 3.122545 3.617476 32 H 3.127792 4.450581 5.212156 6.616900 7.616002 33 H 1.081251 2.861439 3.567826 4.866345 5.897128 34 H 4.331520 2.644315 1.922164 2.491935 3.088012 35 H 4.919493 2.741596 2.168124 1.093890 2.155003 36 H 8.121468 5.739898 5.873733 4.948481 5.670687 37 H 8.602767 6.557212 6.819724 6.309608 7.042931 38 H 10.072366 8.348336 8.559073 8.273631 8.858598 39 H 8.581083 7.288033 6.941245 7.071704 7.207640 40 H 6.804824 5.139518 4.623143 4.606726 4.782831 41 H 3.967111 3.815766 2.721548 3.861044 3.816140 42 H 5.525350 6.125504 5.433292 6.173159 6.064324 43 H 5.038022 5.072267 4.697020 5.094321 5.353673 44 H 2.734470 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042059 4.213961 2.776882 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238159 2.825152 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609112 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719917 3.027768 2.501815 3.716848 1.401822 22 C 5.975465 4.404755 3.772669 2.451533 2.423116 23 C 6.323230 5.204805 4.268666 1.429442 2.799762 24 C 5.539407 4.941116 3.761870 2.452637 2.423042 25 C 4.156101 3.761273 2.484606 3.718625 1.401161 26 C 3.860882 6.241374 5.755246 10.300166 6.765645 27 C 4.871232 7.236132 6.556594 10.540031 7.376696 28 C 6.125651 8.527964 7.909056 11.876573 8.756629 29 C 6.573433 8.982761 8.551638 12.922252 9.550059 30 C 5.866977 8.208796 7.960310 12.737010 9.094017 31 C 4.524783 6.846640 6.606912 11.493848 7.764305 32 H 6.732514 7.888357 6.999171 8.828295 7.084318 33 H 5.726784 7.628268 7.211467 11.266674 8.067340 34 H 2.451101 4.200376 3.185383 7.108882 3.792867 35 H 2.118397 4.258543 4.329310 9.800158 5.699468 36 H 3.490732 1.080471 2.213957 6.603456 2.937841 37 H 4.826429 2.740219 2.728121 4.582707 2.161616 38 H 6.864519 5.069578 4.647754 2.671565 3.407098 39 H 6.181792 5.880678 4.631872 2.674021 3.406832 40 H 3.774976 4.030354 2.683311 4.593830 2.150249 41 H 4.889460 7.136065 6.280207 9.778161 6.913796 42 H 7.638219 10.049854 9.628577 13.940958 10.620976 43 H 6.510790 8.766360 8.659659 13.628464 9.868006 44 H 3.388296 5.143692 5.011406 9.887142 6.131585 45 H 2.546025 3.913073 3.528342 8.131816 4.476697 46 H 2.764298 4.797995 4.187317 8.566598 5.081686 47 H 2.690422 4.481702 4.391613 9.421593 5.574929 48 H 3.434131 5.704594 5.400958 10.235575 6.523058 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787388 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037612 9.080614 9.038037 7.930053 6.717711 27 C 8.707739 9.617761 9.376164 8.155191 7.068174 28 C 10.090607 11.001349 10.736285 9.493932 8.430741 29 C 10.847265 11.857708 11.719389 10.531984 9.387504 30 C 10.325641 11.435631 11.459816 10.366920 9.134045 31 C 8.970790 10.104179 10.188852 9.147700 7.883542 32 H 7.856417 8.302462 8.032895 7.270389 6.765231 33 H 9.090451 10.050103 10.099632 9.188389 8.133991 34 H 5.120962 6.012357 5.856930 4.738825 3.549815 35 H 6.800455 8.070166 8.399508 7.541857 6.166776 36 H 2.929400 4.249292 5.271609 5.283652 4.287663 37 H 1.085257 2.133310 3.389056 3.872391 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394789 3.872191 3.394928 2.143868 1.084241 41 H 8.262547 9.057911 8.684973 7.412154 6.426437 42 H 11.924965 12.924553 12.757691 11.549896 10.427101 43 H 11.052819 12.215054 12.322647 11.275960 10.010489 44 H 7.097381 8.255546 8.567682 7.788484 6.551776 45 H 5.418729 6.521429 6.821687 6.100853 4.908226 46 H 6.437701 7.422956 7.300821 6.143221 4.914341 47 H 6.771918 7.925494 8.078709 7.113218 5.803301 48 H 7.827878 8.929379 8.929049 7.816105 6.534948 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649024 5.638956 6.474502 7.246081 7.254665 33 H 3.121892 3.604832 4.014651 4.035524 3.598852 34 H 3.194433 3.608131 4.993255 5.875258 5.633193 35 H 2.758630 4.036917 4.994000 5.048544 4.095295 36 H 7.295109 8.312031 9.598530 10.022267 9.203337 37 H 8.338250 9.149197 10.518480 11.161018 10.515056 38 H 10.059399 10.641821 12.027411 12.854218 12.386102 39 H 8.155138 8.195933 9.481278 10.612231 10.588778 40 H 5.896963 6.131450 7.471909 8.478017 8.316488 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910843 4.965859 4.034615 45 H 3.459109 4.487516 5.711462 6.131351 5.425715 46 H 3.320583 3.653289 4.737907 5.443983 5.226281 47 H 4.006248 4.726048 5.640883 5.962968 5.409422 48 H 2.663624 3.188245 3.928237 4.239078 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951926 4.910503 0.000000 35 H 2.824021 7.117039 4.795806 3.492949 0.000000 36 H 7.843563 8.688667 8.556250 5.241770 5.201962 37 H 9.137516 8.315174 9.275492 5.649726 6.813043 38 H 11.038968 9.057853 10.896079 7.036264 8.940063 39 H 9.446129 7.324185 9.455360 5.024228 8.080810 40 H 7.124786 6.403481 7.536283 2.762038 5.623152 41 H 3.368415 5.283104 4.149041 3.165931 4.518272 42 H 3.389596 8.032544 4.802512 6.928983 6.056089 43 H 2.135099 8.047854 4.125999 6.554352 4.566537 44 H 2.794042 5.150831 2.702169 3.633599 2.572182 45 H 4.099031 4.582082 3.798091 2.546476 3.019071 46 H 4.247929 7.379904 6.214285 2.662275 3.061599 47 H 4.429269 8.570762 6.827305 3.900308 2.516915 48 H 3.068389 7.874460 5.718105 3.756725 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309130 0.000000 38 H 4.710862 2.459145 0.000000 39 H 6.298211 4.957103 4.301407 0.000000 40 H 4.758661 4.297479 4.956859 2.475169 0.000000 41 H 8.213060 8.815050 10.103637 7.350877 5.444895 42 H 11.085361 12.244327 13.926249 11.589018 9.497585 43 H 9.711220 11.158604 13.134080 11.550425 9.235014 44 H 6.035318 7.109146 9.065132 8.302726 6.104927 45 H 4.819055 5.519231 7.341759 6.673080 4.592385 46 H 5.809604 6.874452 8.449148 6.369742 4.033469 47 H 5.372401 6.959658 8.856011 7.531683 5.145087 48 H 6.701141 8.108005 9.919655 8.081802 5.695767 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965286 4.514085 0.000000 45 H 4.563385 7.190072 6.074726 1.773866 0.000000 46 H 3.492366 6.400427 6.061848 4.762899 4.395574 47 H 4.894386 6.878351 5.989848 4.918713 4.817701 48 H 3.550526 5.137173 4.551640 4.417715 4.731352 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211789489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000037 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1100 308. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000062 -0.000001047 -0.000000814 2 9 -0.000000022 -0.000000217 -0.000000124 3 9 0.000000969 0.000001370 0.000000557 4 8 0.000000240 0.000000311 0.000000134 5 7 -0.000000830 0.000000377 0.000000661 6 7 -0.000000660 0.000000348 0.000000664 7 7 -0.000001019 0.000001042 0.000001539 8 7 0.000000216 -0.000000229 -0.000000202 9 7 -0.000000235 -0.000000088 0.000000078 10 6 -0.000000731 0.000000591 0.000000885 11 6 -0.000000460 0.000000149 0.000000513 12 6 -0.000000576 -0.000000034 0.000000279 13 6 0.000000142 0.000000099 -0.000000046 14 6 0.000000282 -0.000000221 -0.000000349 15 6 0.000000813 -0.000000094 -0.000000589 16 6 -0.000000008 -0.000000579 -0.000000529 17 6 -0.000000297 -0.000001198 -0.000000791 18 6 -0.000000118 -0.000000630 -0.000000492 19 6 -0.000000194 -0.000000255 0.000000035 20 6 -0.000000106 -0.000000578 -0.000000368 21 6 -0.000000391 -0.000000702 -0.000000410 22 6 -0.000000445 -0.000000710 -0.000000294 23 6 -0.000000235 -0.000000269 -0.000000200 24 6 0.000000096 -0.000000045 -0.000000083 25 6 0.000000012 -0.000000262 -0.000000197 26 6 0.000000195 0.000000389 0.000000156 27 6 0.000000576 0.000000751 0.000000240 28 6 0.000000662 0.000000993 0.000000430 29 6 0.000000634 0.000000829 0.000000302 30 6 0.000000409 0.000000407 0.000000080 31 6 0.000000195 0.000000158 0.000000063 32 1 -0.000001043 0.000000869 0.000001294 33 1 -0.000000677 0.000000438 0.000000696 34 1 0.000000212 0.000000187 0.000000081 35 1 0.000000154 -0.000000444 -0.000000483 36 1 -0.000000347 -0.000001362 -0.000000908 37 1 -0.000000594 -0.000001100 -0.000000561 38 1 -0.000000651 -0.000000909 -0.000000348 39 1 0.000000253 0.000000258 0.000000067 40 1 0.000000306 0.000000062 -0.000000142 41 1 0.000000619 0.000000885 0.000000367 42 1 0.000000755 0.000001009 0.000000388 43 1 0.000000312 0.000000265 0.000000046 44 1 -0.000000571 -0.000000210 0.000000093 45 1 -0.000000568 -0.000000297 0.000000130 46 1 0.000000923 0.000000046 -0.000000452 47 1 0.000000911 -0.000000390 -0.000000866 48 1 0.000000954 0.000000038 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001539 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000046 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 3.14D-11 DEPred=-3.87D-12 R=-8.11D+00 Trust test=-8.11D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-6.93999525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23900 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 -0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11055 0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23606 -0.00000 0.00000 -0.00001 -0.00001 1.23605 D6 -0.87256 -0.00000 0.00000 -0.00001 -0.00001 -0.87257 D7 -2.96941 -0.00000 0.00000 -0.00001 -0.00001 -2.96942 D8 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 -0.00518 D11 -3.13879 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0.00000 0.00000 0.00000 -3.14063 D85 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11564 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00855 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 -0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12462 0.00000 0.00000 0.00000 0.00000 -3.12461 D102 0.01295 0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.663209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972958 6.685671 2 9 0 -2.018489 10.802731 2.800190 3 9 0 2.366571 9.395214 -0.054849 4 8 0 1.083375 8.432577 4.455564 5 7 0 1.115336 11.190445 5.099054 6 7 0 2.097018 10.918145 5.982104 7 7 0 2.730061 12.575634 4.579139 8 7 0 -0.484683 7.382123 6.489046 9 7 0 3.758518 4.215881 11.982161 10 6 0 3.039216 11.773526 5.629300 11 6 0 1.511159 12.175279 4.271202 12 6 0 -0.112704 10.433345 5.106643 13 6 0 -0.057033 9.194294 4.172750 14 6 0 -1.349040 8.335056 4.371638 15 6 0 -1.352179 7.108870 3.451822 16 6 0 -1.469126 7.889809 5.802129 17 6 0 -2.181897 7.279896 8.045551 18 6 0 -0.861542 7.036547 7.767929 19 6 0 2.977805 4.698301 11.269393 20 6 0 0.125556 6.445500 8.681324 21 6 0 -0.111902 6.374179 10.061045 22 6 0 0.817380 5.800577 10.912229 23 6 0 2.015285 5.290121 10.393831 24 6 0 2.267866 5.364731 9.018330 25 6 0 1.329329 5.937652 8.175091 26 6 0 0.056485 9.651384 2.723854 27 6 0 1.173928 9.306745 1.963450 28 6 0 1.281478 9.742301 0.651784 29 6 0 0.308407 10.522354 0.047122 30 6 0 -0.810996 10.873874 0.793772 31 6 0 -0.916157 10.437340 2.103754 32 1 0 3.982969 11.823849 6.155277 33 1 0 0.886154 12.564619 3.479440 34 1 0 0.931538 8.013623 5.323168 35 1 0 -2.212460 8.963232 4.133948 36 1 0 -2.731950 7.071848 8.951959 37 1 0 -1.024024 6.787094 10.479756 38 1 0 0.627637 5.752005 11.979094 39 1 0 3.196208 4.971177 8.618313 40 1 0 1.519951 5.990358 7.109040 41 1 0 1.954610 8.701577 2.407148 42 1 0 0.428273 10.844594 -0.981050 43 1 0 -1.604696 11.481731 0.373492 44 1 0 -0.937377 11.088957 4.820663 45 1 0 -0.265812 10.108329 6.137467 46 1 0 -0.463414 6.500621 3.634174 47 1 0 -2.239524 6.496788 3.633176 48 1 0 -1.354688 7.415220 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898404 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641969 4.240218 4.787180 0.000000 5 N 5.430692 3.905887 5.599210 2.832125 0.000000 6 N 5.895806 5.203392 6.231916 3.088016 1.348193 7 N 7.617028 5.371832 5.632143 4.460019 2.190068 8 N 2.554162 5.259351 7.416519 2.774402 4.358377 9 N 9.345095 12.691296 13.177732 9.032529 10.149291 10 C 7.181375 5.875942 6.198255 4.045357 2.079053 11 C 6.595173 4.062780 5.212985 3.771579 1.346074 12 C 4.082162 3.014662 5.819409 2.420245 1.442685 13 C 4.030380 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714193 3.809620 5.599394 2.948156 5.045915 16 C 1.736538 4.218832 7.161215 2.936510 4.250641 17 C 1.714008 6.320670 9.527834 4.987853 5.903048 18 C 2.541483 6.340433 8.785208 4.086974 5.318440 19 C 8.186118 11.573867 12.274895 7.997621 9.148213 20 C 3.980877 7.626933 9.489134 4.766858 6.027173 21 C 4.697982 8.715914 10.844390 6.089919 7.023096 22 C 6.071661 9.943283 11.644664 6.977585 7.932998 23 C 6.761598 10.213891 11.231656 6.782809 7.978621 24 C 6.292322 9.306446 9.928600 5.624369 7.115334 25 C 4.977392 7.985389 8.986797 4.485535 6.090946 26 C 5.255759 2.374225 3.622611 2.353468 3.021829 27 C 6.417352 3.623484 2.346008 2.642537 3.658384 28 C 7.585748 4.077983 1.340607 4.027824 4.680057 29 C 7.827122 3.615584 2.348804 4.939848 5.159408 30 C 6.910545 2.342822 3.606040 4.791377 4.727200 31 C 5.590321 1.354131 4.064713 3.680789 3.696748 32 H 7.958653 6.951028 6.861244 4.774662 3.120918 33 H 6.794839 3.464475 4.972721 4.250351 2.136359 34 H 4.125041 4.779874 5.735083 0.975353 3.190016 35 H 2.837852 2.280414 6.220945 3.353738 4.118996 36 H 2.449670 7.229990 10.607334 6.051929 6.827102 37 H 4.422244 8.722959 11.369974 6.590874 7.274497 38 H 6.770292 10.805743 12.693016 7.999792 8.783475 39 H 7.118046 9.749391 9.771598 5.811525 7.442748 40 H 4.918926 7.365167 7.976912 3.632626 5.589692 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.861000 4.504018 2.591438 5.983624 6.128567 43 H 7.348248 2.553651 4.506439 5.760762 5.460253 44 H 4.157631 2.309337 6.128250 3.357542 2.073989 45 H 3.482608 3.832947 6.766296 2.730797 2.038835 46 H 4.209658 4.649939 5.476894 2.607621 5.160694 47 H 3.466764 4.391340 6.574079 3.932589 5.952671 48 H 4.608269 3.474726 4.879401 3.345549 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407450 6.399600 0.000000 9 N 9.147765 11.213738 7.629165 0.000000 10 C 1.320563 1.357126 5.695739 9.899205 0.000000 11 C 2.202454 1.319406 5.645933 11.307588 2.083457 12 C 2.425764 3.598468 3.370366 10.045695 3.464658 13 C 3.299296 4.400739 2.971881 10.016483 4.284943 14 C 4.597963 5.887667 2.477623 10.048623 5.715032 15 C 5.727989 6.915276 3.170481 10.356413 6.766445 16 C 4.681942 6.409823 1.303353 8.889253 5.953006 17 C 5.983626 8.011753 2.305145 7.757166 7.300069 18 C 5.197023 7.331403 1.377311 6.860092 6.498355 19 C 8.210826 10.337951 6.484091 1.162016 9.048383 20 C 5.583636 7.822397 2.460840 5.391210 6.796479 21 C 6.493436 8.751348 3.730160 4.830020 7.663084 22 C 7.220326 9.469307 4.874546 3.508034 8.277803 23 C 7.151550 9.348810 5.086615 2.591456 8.110717 24 C 6.331529 8.480398 4.247784 3.510868 7.290621 25 C 5.495803 7.678263 2.867033 4.833140 6.592587 26 C 4.047795 4.375080 4.429343 11.356320 4.673520 27 C 4.426995 4.466432 5.190008 11.531331 4.796120 28 C 5.519060 5.054729 6.539373 12.847354 5.656075 29 C 6.211263 5.533493 7.210300 13.932696 6.339043 30 C 5.947881 5.455646 6.688419 13.798166 6.246266 31 C 4.934773 4.898442 5.362024 12.575454 5.464416 32 H 2.099310 2.149225 6.308743 9.585621 1.081598 33 H 3.231160 2.146964 6.147779 12.257576 3.143788 34 H 3.198247 4.959860 1.940038 8.170487 4.321215 35 H 5.080252 6.138091 3.321387 10.944605 6.141167 36 H 6.850763 8.902065 3.348495 7.711345 8.151821 37 H 6.858232 9.078415 4.070713 5.633921 8.056137 38 H 8.050588 10.283065 5.833967 3.487421 9.077132 39 H 6.597290 8.623223 4.888291 3.493157 7.431742 40 H 5.087836 7.157557 2.517928 5.648651 6.159776 41 H 4.208772 4.508568 4.934876 10.726436 4.582085 42 H 7.160700 6.261823 8.283992 14.935702 7.167752 43 H 6.743652 6.137932 7.447229 14.707748 7.019586 44 H 3.253563 3.964674 4.090116 10.980786 4.115315 45 H 2.502579 4.182252 2.757483 9.223699 3.735549 46 H 5.619884 6.927988 2.987942 9.629831 6.637204 47 H 6.623553 7.908476 3.466884 10.530175 7.726162 48 H 6.082403 6.931895 4.177894 11.320043 6.979330 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876955 3.914954 2.558541 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200636 4.781525 4.814411 3.912116 4.671191 18 C 6.653073 4.379662 4.269475 3.668593 4.344506 19 C 10.345575 8.967802 8.932331 8.917769 9.256026 20 C 7.362027 5.360785 5.283601 4.931353 5.474618 21 C 8.355201 6.404915 6.529018 6.143688 6.764605 22 C 9.231544 7.485481 7.596216 7.341410 7.878851 23 C 9.227466 7.676943 7.631443 7.540366 7.927115 24 C 8.336150 6.830758 6.599269 6.595194 6.865330 25 C 7.360802 5.630816 5.342888 5.233303 5.556213 26 C 3.298547 2.513518 1.523521 2.534445 2.996440 27 C 3.697017 3.578312 2.531584 3.620624 3.664304 28 C 4.367187 4.718798 3.806458 4.768362 4.659541 29 C 4.692721 5.077796 4.349494 5.121800 5.099157 30 C 4.379335 4.391188 3.847978 4.419978 4.640406 31 C 3.689190 3.108519 2.562030 3.122544 3.617474 32 H 3.127793 4.450581 5.212158 6.616900 7.616003 33 H 1.081251 2.861440 3.567825 4.866346 5.897127 34 H 4.331510 2.644311 1.922165 2.491940 3.088021 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121482 5.739910 5.873737 4.948482 5.670682 37 H 8.602664 6.557133 6.819678 6.309590 7.042945 38 H 10.072272 8.348272 8.559038 8.273621 8.858618 39 H 8.581133 7.288073 6.941277 7.071719 7.207647 40 H 6.804900 5.139581 4.623190 4.606744 4.782828 41 H 3.967109 3.815768 2.721549 3.861044 3.816139 42 H 5.525352 6.125503 5.433292 6.173158 6.064322 43 H 5.038026 5.072265 4.697019 5.094319 5.353671 44 H 2.734471 1.091648 2.187360 2.820472 4.229288 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042060 4.213963 2.776883 2.166411 1.092301 47 H 6.835201 4.710727 3.511545 2.171984 1.093121 48 H 5.861902 4.238156 2.825150 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027774 2.501814 3.716849 1.401822 22 C 5.975461 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268665 1.429442 2.799761 24 C 5.539411 4.941108 3.761870 2.452637 2.423041 25 C 4.156106 3.761264 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755244 10.300164 6.765641 27 C 4.871232 7.236134 6.556593 10.540033 7.376695 28 C 6.125651 8.527965 7.909055 11.876577 8.756629 29 C 6.573433 8.982762 8.551636 12.922253 9.550058 30 C 5.866976 8.208797 7.960307 12.737007 9.094014 31 C 4.524783 6.846641 6.606909 11.493843 7.764300 32 H 6.732512 7.888359 6.999156 8.828248 7.084291 33 H 5.726786 7.628277 7.211461 11.266647 8.067324 34 H 2.451106 4.200381 3.185384 7.108879 3.792865 35 H 2.118398 4.258543 4.329308 9.800156 5.699466 36 H 3.490733 1.080471 2.213956 6.603448 2.937838 37 H 4.826416 2.740233 2.728119 4.582709 2.161615 38 H 6.864512 5.069585 4.647754 2.671565 3.407098 39 H 6.181800 5.880668 4.631872 2.674021 3.406832 40 H 3.774986 4.030340 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280207 9.778166 6.913798 42 H 7.638218 10.049855 9.628575 13.940960 10.620975 43 H 6.510789 8.766360 8.659655 13.628459 9.868001 44 H 3.388300 5.143703 5.011403 9.887126 6.131575 45 H 2.546026 3.913081 3.528335 8.131797 4.476683 46 H 2.764295 4.797989 4.187320 8.566616 5.081697 47 H 2.690423 4.481700 4.391623 9.421618 5.574946 48 H 3.434131 5.704593 5.400962 10.235589 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037587 9.080593 9.038034 7.930071 6.717732 27 C 8.707718 9.617744 9.376166 8.155213 7.068198 28 C 10.090587 11.001332 10.736287 9.493954 8.430764 29 C 10.847242 11.857688 11.719389 10.532004 9.387526 30 C 10.325615 11.435607 11.459812 10.366937 9.134065 31 C 8.970762 10.104155 10.188846 9.147716 7.883560 32 H 7.856328 8.302370 8.032852 7.270409 6.765262 33 H 9.090390 10.050043 10.099607 9.188407 8.134017 34 H 5.120940 6.012338 5.856928 4.738842 3.549839 35 H 6.800443 8.070156 8.399506 7.541864 6.166785 36 H 2.929413 4.249298 5.271601 5.283636 4.287646 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262530 9.057897 8.684977 7.412179 6.426463 42 H 11.924943 12.924534 12.757691 11.549917 10.427123 43 H 11.052792 12.215029 12.322641 11.275976 10.010507 44 H 7.097334 8.255502 8.567667 7.788501 6.551800 45 H 5.418674 6.521379 6.821669 6.100870 4.908252 46 H 6.437719 7.422977 7.300837 6.143230 4.914345 47 H 6.771950 7.925527 8.078731 7.113227 5.803303 48 H 7.827889 8.929393 8.929062 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638966 6.474514 7.246092 7.254673 33 H 3.121890 3.604828 4.014648 4.035523 3.598854 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295112 8.312034 9.598532 10.022269 9.203340 37 H 8.338205 9.149158 10.518441 11.160976 10.515009 38 H 10.059366 10.641793 12.027382 12.854186 12.386066 39 H 8.155173 8.195973 9.481318 10.612269 10.588812 40 H 5.897008 6.131497 7.471955 8.478061 8.316529 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729649 3.974614 4.910840 4.965854 4.034610 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320585 3.653291 4.737909 5.443986 5.226283 47 H 4.006245 4.726045 5.640878 5.962962 5.409417 48 H 2.663619 3.188238 3.928231 4.239073 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506817 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951915 4.910495 0.000000 35 H 2.824019 7.117039 4.795809 3.492953 0.000000 36 H 7.843567 8.688675 8.556265 5.241775 5.201964 37 H 9.137468 8.315046 9.275397 5.649690 6.813019 38 H 11.038931 9.057725 10.895993 7.036237 8.940047 39 H 9.446160 7.324250 9.455407 5.024260 8.080824 40 H 7.124827 6.403572 7.536353 2.762096 5.623171 41 H 3.368415 5.283114 4.149036 3.165932 4.518271 42 H 3.389596 8.032556 4.802511 6.928984 6.056087 43 H 2.135099 8.047862 4.126002 6.554353 4.566535 44 H 2.794038 5.150831 2.702170 3.633598 2.572182 45 H 4.099029 4.582081 3.798091 2.546473 3.019068 46 H 4.247930 7.379907 6.214286 2.662285 3.061599 47 H 4.429264 8.570764 6.827304 3.900319 2.516913 48 H 3.068386 7.874459 5.718101 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309168 0.000000 38 H 4.710876 2.459148 0.000000 39 H 6.298190 4.957104 4.301407 0.000000 40 H 4.758638 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815015 10.103613 7.350919 5.444945 42 H 11.085363 12.244285 13.926218 11.589057 9.497627 43 H 9.711223 11.158555 13.134042 11.550457 9.235053 44 H 6.035334 7.109069 9.065068 8.302764 6.104985 45 H 4.819068 5.519144 7.341691 6.673118 4.592450 46 H 5.809595 6.874470 8.449172 6.369747 4.033460 47 H 5.372395 6.959696 8.856052 7.531684 5.145071 48 H 6.701138 8.108013 9.919671 8.081811 5.695768 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965281 4.514080 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492369 6.400429 6.061850 4.762900 4.395575 47 H 4.894384 6.878345 5.989842 4.918712 4.817701 48 H 3.550519 5.137169 4.551638 4.417713 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213210396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000067 0.000002 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3110 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001081 -0.000000760 2 9 -0.000000068 -0.000000196 -0.000000202 3 9 0.000000932 0.000001389 0.000000568 4 8 0.000000224 0.000000421 0.000000043 5 7 -0.000000510 0.000000225 0.000000105 6 7 -0.000000735 0.000000243 0.000001108 7 7 -0.000000932 0.000000260 0.000000566 8 7 -0.000000084 -0.000000323 -0.000000619 9 7 -0.000000377 -0.000000061 -0.000000023 10 6 -0.000001032 0.000001015 0.000001216 11 6 -0.000000785 0.000001063 0.000001249 12 6 -0.000000376 -0.000000172 0.000000157 13 6 0.000000080 0.000000075 0.000000055 14 6 0.000000262 -0.000000358 -0.000000385 15 6 0.000000776 -0.000000177 -0.000000567 16 6 0.000000294 -0.000000507 -0.000000347 17 6 -0.000000280 -0.000001004 -0.000000693 18 6 -0.000000032 -0.000000673 -0.000000497 19 6 0.000000105 -0.000000332 0.000000231 20 6 -0.000000186 -0.000000554 -0.000000278 21 6 -0.000000378 -0.000000827 -0.000000427 22 6 -0.000000680 -0.000000634 -0.000000323 23 6 -0.000000301 -0.000000296 -0.000000083 24 6 0.000000133 -0.000000011 -0.000000232 25 6 0.000000051 -0.000000104 -0.000000306 26 6 0.000000414 0.000000320 0.000000070 27 6 0.000000441 0.000000780 0.000000415 28 6 0.000000761 0.000000971 0.000000348 29 6 0.000000620 0.000000814 0.000000288 30 6 0.000000304 0.000000432 0.000000184 31 6 0.000000303 0.000000177 -0.000000016 32 1 -0.000000998 0.000000809 0.000001293 33 1 -0.000000575 0.000000399 0.000000858 34 1 0.000000114 0.000000177 0.000000083 35 1 0.000000189 -0.000000509 -0.000000442 36 1 -0.000000402 -0.000001352 -0.000000824 37 1 -0.000000621 -0.000001171 -0.000000560 38 1 -0.000000656 -0.000000970 -0.000000342 39 1 0.000000359 0.000000263 0.000000054 40 1 0.000000358 0.000000079 -0.000000125 41 1 0.000000592 0.000000905 0.000000380 42 1 0.000000770 0.000001015 0.000000356 43 1 0.000000298 0.000000273 0.000000026 44 1 -0.000000478 -0.000000262 0.000000183 45 1 -0.000000534 -0.000000208 0.000000108 46 1 0.000000901 0.000000089 -0.000000499 47 1 0.000000936 -0.000000405 -0.000000878 48 1 0.000000948 -0.000000007 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000073 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= 9.09D-12 DEPred=-3.66D-11 R=-2.48D-01 Trust test=-2.48D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.04525940D-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= 2.41177669D-03 Quartic linear search produced a step of -0.62008. Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 -0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 -0.00000 0.00000 0.00000 1.84315 R7 2.54771 0.00000 -0.00000 0.00000 0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 0.00000 2.54371 R9 2.72628 0.00000 -0.00000 0.00000 -0.00000 2.72628 R10 2.49550 0.00000 -0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 -0.00000 0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 0.00000 2.93395 R19 2.06292 -0.00000 -0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 -0.00000 0.00000 2.87904 R23 2.89665 0.00000 -0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 -0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 -0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 -0.00000 0.00000 -0.00000 2.64654 R40 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 -0.00000 0.00000 2.61967 R46 2.04629 -0.00000 -0.00000 0.00000 -0.00000 2.04629 R47 2.61914 0.00000 -0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 0.00000 2.04936 A1 1.56401 0.00000 -0.00000 0.00000 -0.00000 1.56401 A2 1.86141 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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 0.000024 0.000004 NO Predicted change in Energy=-2.425232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972984 6.685683 2 9 0 -2.018488 10.802730 2.800186 3 9 0 2.366571 9.395202 -0.054848 4 8 0 1.083375 8.432580 4.455568 5 7 0 1.115338 11.190452 5.099046 6 7 0 2.097022 10.918156 5.982094 7 7 0 2.730062 12.575637 4.579117 8 7 0 -0.484684 7.382126 6.489052 9 7 0 3.758513 4.215858 11.982155 10 6 0 3.039219 11.773537 5.629283 11 6 0 1.511157 12.175284 4.271188 12 6 0 -0.112702 10.433352 5.106641 13 6 0 -0.057032 9.194297 4.172752 14 6 0 -1.349040 8.335060 4.371643 15 6 0 -1.352180 7.108871 3.451833 16 6 0 -1.469125 7.889820 5.802136 17 6 0 -2.181894 7.279917 8.045562 18 6 0 -0.861542 7.036555 7.767936 19 6 0 2.977802 4.698283 11.269388 20 6 0 0.125554 6.445501 8.681328 21 6 0 -0.111922 6.374134 10.061044 22 6 0 0.817360 5.800526 10.912225 23 6 0 2.015282 5.290110 10.393830 24 6 0 2.267881 5.364764 9.018334 25 6 0 1.329344 5.937689 8.175098 26 6 0 0.056486 9.651382 2.723854 27 6 0 1.173928 9.306740 1.963451 28 6 0 1.281478 9.742291 0.651784 29 6 0 0.308408 10.522342 0.047119 30 6 0 -0.810995 10.873866 0.793768 31 6 0 -0.916156 10.437336 2.103752 32 1 0 3.982975 11.823861 6.155255 33 1 0 0.886150 12.564620 3.479427 34 1 0 0.931535 8.013625 5.323170 35 1 0 -2.212460 8.963236 4.133952 36 1 0 -2.731946 7.071880 8.951972 37 1 0 -1.024059 6.787016 10.479755 38 1 0 0.627601 5.751919 11.979086 39 1 0 3.196237 4.971240 8.618319 40 1 0 1.519981 5.990429 7.109052 41 1 0 1.954610 8.701574 2.407152 42 1 0 0.428274 10.844578 -0.981054 43 1 0 -1.604695 11.481721 0.373486 44 1 0 -0.937376 11.088961 4.820662 45 1 0 -0.265805 10.108338 6.137467 46 1 0 -0.463414 6.500624 3.634185 47 1 0 -2.239524 6.496789 3.633191 48 1 0 -1.354692 7.415216 2.402885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898401 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240219 4.787179 0.000000 5 N 5.430685 3.905886 5.599208 2.832127 0.000000 6 N 5.895802 5.203392 6.231911 3.088018 1.348193 7 N 7.617021 5.371827 5.632134 4.460018 2.190068 8 N 2.554162 5.259355 7.416519 2.774404 4.358386 9 N 9.345097 12.691303 13.177729 9.032531 10.149312 10 C 7.181370 5.875939 6.198247 4.045358 2.079052 11 C 6.595165 4.062776 5.212982 3.771581 1.346074 12 C 4.082154 3.014664 5.819409 2.420244 1.442685 13 C 4.030377 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714198 3.809621 5.599396 2.948155 5.045915 16 C 1.736538 4.218833 7.161215 2.936510 4.250642 17 C 1.714008 6.320671 9.527833 4.987852 5.903048 18 C 2.541483 6.340437 8.785208 4.086976 5.318448 19 C 8.186120 11.573874 12.274892 7.997623 9.148232 20 C 3.980877 7.626938 9.489134 4.766860 6.027186 21 C 4.697981 8.715934 10.844402 6.089934 7.023141 22 C 6.071661 9.943301 11.644674 6.977599 7.933041 23 C 6.761600 10.213898 11.231654 6.782811 7.978639 24 C 6.292324 9.306439 9.928585 5.624357 7.115323 25 C 4.977395 7.985379 8.986781 4.485519 6.090928 26 C 5.255758 2.374225 3.622611 2.353468 3.021827 27 C 6.417351 3.623484 2.346008 2.642537 3.658381 28 C 7.585747 4.077983 1.340607 4.027823 4.680054 29 C 7.827122 3.615584 2.348804 4.939848 5.159406 30 C 6.910544 2.342822 3.606040 4.791376 4.727198 31 C 5.590320 1.354131 4.064713 3.680789 3.696747 32 H 7.958650 6.951025 6.861234 4.774662 3.120917 33 H 6.794829 3.464469 4.972721 4.250353 2.136359 34 H 4.125038 4.779874 5.735082 0.975353 3.190022 35 H 2.837851 2.280415 6.220946 3.353738 4.118997 36 H 2.449669 7.229989 10.607333 6.051928 6.827099 37 H 4.422243 8.722993 11.369998 6.590901 7.274565 38 H 6.770291 10.805770 12.693033 7.999812 8.783535 39 H 7.118049 9.749374 9.771571 5.811502 7.442716 40 H 4.918930 7.365143 7.976882 3.632589 5.589642 41 H 6.558009 4.511634 2.590806 2.242190 3.761008 42 H 8.861000 4.504017 2.591438 5.983623 6.128564 43 H 7.348247 2.553650 4.506439 5.760762 5.460250 44 H 4.157619 2.309341 6.128253 3.357542 2.073989 45 H 3.482602 3.832952 6.766294 2.730794 2.038834 46 H 4.209665 4.649939 5.476894 2.607620 5.160694 47 H 3.466771 4.391342 6.574081 3.932588 5.952672 48 H 4.608272 3.474726 4.879404 3.345550 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407462 6.399609 0.000000 9 N 9.147791 11.213768 7.629165 0.000000 10 C 1.320563 1.357126 5.695751 9.899236 0.000000 11 C 2.202454 1.319406 5.645942 11.307611 2.083457 12 C 2.425764 3.598468 3.370372 10.045706 3.464658 13 C 3.299297 4.400737 2.971884 10.016487 4.284943 14 C 4.597965 5.887666 2.477622 10.048622 5.715033 15 C 5.727991 6.915274 3.170476 10.356403 6.766446 16 C 4.681945 6.409823 1.303353 8.889253 5.953008 17 C 5.983628 8.011754 2.305145 7.757168 7.300072 18 C 5.197034 7.331413 1.377311 6.860093 6.498367 19 C 8.210851 10.337979 6.484091 1.162016 9.048413 20 C 5.583655 7.822414 2.460840 5.391211 6.796498 21 C 6.493489 8.751402 3.730165 4.830020 7.663142 22 C 7.220378 9.469361 4.874550 3.508034 8.277861 23 C 7.151574 9.348834 5.086616 2.591456 8.110745 24 C 6.331518 8.480386 4.247780 3.510869 7.290610 25 C 5.495784 7.678244 2.867028 4.833140 6.592569 26 C 4.047794 4.375075 4.429345 11.356322 4.673516 27 C 4.426992 4.466425 5.190009 11.531330 4.796115 28 C 5.519056 5.054720 6.539373 12.847353 5.656068 29 C 6.211259 5.533483 7.210301 13.932697 6.339035 30 C 5.947878 5.455637 6.688421 13.798169 6.246259 31 C 4.934771 4.898435 5.362027 12.575459 5.464411 32 H 2.099310 2.149225 6.308756 9.585658 1.081598 33 H 3.231160 2.146963 6.147786 12.257597 3.143788 34 H 3.198256 4.959865 1.940038 8.170490 4.321223 35 H 5.080254 6.138089 3.321387 10.944606 6.141167 36 H 6.850763 8.902064 3.348495 7.711350 8.151822 37 H 6.858310 9.078495 4.070723 5.633920 8.056221 38 H 8.050659 10.283142 5.833972 3.487421 9.077212 39 H 6.597254 8.623185 4.888285 3.493157 7.431704 40 H 5.087780 7.157502 2.517917 5.648651 6.159719 41 H 4.208769 4.508562 4.934876 10.726434 4.582081 42 H 7.160696 6.261813 8.283993 14.935702 7.167744 43 H 6.743649 6.137924 7.447231 14.707752 7.019580 44 H 3.253563 3.964675 4.090120 10.980797 4.115315 45 H 2.502579 4.182253 2.757490 9.223711 3.735549 46 H 5.619885 6.927985 2.987936 9.629819 6.637203 47 H 6.623554 7.908474 3.466876 10.530161 7.726162 48 H 6.082405 6.931893 4.177890 11.320034 6.979330 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200634 4.781523 4.814410 3.912116 4.671191 18 C 6.653080 4.379666 4.269477 3.668593 4.344502 19 C 10.345597 8.967813 8.932335 8.917768 9.256017 20 C 7.362040 5.360793 5.283605 4.931353 5.474612 21 C 8.355247 6.404948 6.529037 6.143694 6.764595 22 C 9.231590 7.485512 7.596232 7.341414 7.878839 23 C 9.227486 7.676953 7.631447 7.540366 7.927106 24 C 8.336138 6.830746 6.599259 6.595189 6.865325 25 C 7.360784 5.630799 5.342875 5.233297 5.556210 26 C 3.298544 2.513518 1.523521 2.534446 2.996441 27 C 3.697015 3.578312 2.531584 3.620624 3.664306 28 C 4.367184 4.718798 3.806458 4.768362 4.659543 29 C 4.692716 5.077796 4.349494 5.121801 5.099159 30 C 4.379330 4.391189 3.847979 4.419979 4.640407 31 C 3.689186 3.108521 2.562030 3.122545 3.617475 32 H 3.127792 4.450581 5.212157 6.616901 7.616003 33 H 1.081251 2.861440 3.567824 4.866344 5.897125 34 H 4.331516 2.644313 1.922164 2.491937 3.088016 35 H 4.919493 2.741596 2.168124 1.093890 2.155003 36 H 8.121478 5.739905 5.873736 4.948481 5.670684 37 H 8.602734 6.557185 6.819709 6.309602 7.042935 38 H 10.072337 8.348314 8.559062 8.273627 8.858605 39 H 8.581100 7.288046 6.941256 7.071710 7.207644 40 H 6.804850 5.139539 4.623159 4.606733 4.782831 41 H 3.967108 3.815766 2.721548 3.861044 3.816139 42 H 5.525347 6.125503 5.433292 6.173159 6.064323 43 H 5.038021 5.072266 4.697019 5.094320 5.353673 44 H 2.734471 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170090 46 H 6.042059 4.213962 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609111 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719915 3.027771 2.501815 3.716849 1.401822 22 C 5.975463 4.404756 3.772669 2.451533 2.423115 23 C 6.323230 5.204804 4.268665 1.429442 2.799762 24 C 5.539409 4.941113 3.761870 2.452637 2.423042 25 C 4.156103 3.761269 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755246 10.300166 6.765644 27 C 4.871232 7.236133 6.556594 10.540033 7.376696 28 C 6.125651 8.527965 7.909056 11.876576 8.756630 29 C 6.573433 8.982762 8.551638 12.922254 9.550059 30 C 5.866977 8.208797 7.960309 12.737010 9.094016 31 C 4.524783 6.846641 6.606911 11.493847 7.764304 32 H 6.732515 7.888364 6.999169 8.828283 7.084313 33 H 5.726784 7.628274 7.211466 11.266666 8.067335 34 H 2.451103 4.200379 3.185384 7.108882 3.792867 35 H 2.118397 4.258543 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603453 2.937840 37 H 4.826424 2.740224 2.728120 4.582708 2.161615 38 H 6.864516 5.069581 4.647754 2.671565 3.407098 39 H 6.181795 5.880674 4.631872 2.674021 3.406832 40 H 3.774980 4.030349 2.683311 4.593831 2.150249 41 H 4.889461 7.136066 6.280207 9.778164 6.913797 42 H 7.638219 10.049855 9.628577 13.940960 10.620976 43 H 6.510790 8.766360 8.659658 13.628463 9.868005 44 H 3.388297 5.143697 5.011404 9.887135 6.131581 45 H 2.546026 3.913079 3.528340 8.131808 4.476692 46 H 2.764296 4.797991 4.187317 8.566605 5.081690 47 H 2.690423 4.481699 4.391617 9.421604 5.574936 48 H 3.434131 5.704593 5.400959 10.235581 6.523061 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037604 9.080608 9.038037 7.930060 6.717718 27 C 8.707732 9.617756 9.376166 8.155200 7.068183 28 C 10.090601 11.001344 10.736287 9.493940 8.430750 29 C 10.847258 11.857702 11.719390 10.531991 9.387512 30 C 10.325633 11.435623 11.459815 10.366926 9.134052 31 C 8.970781 10.104171 10.188850 9.147706 7.883548 32 H 7.856391 8.302435 8.032884 7.270399 6.765244 33 H 9.090432 10.050084 10.099624 9.188395 8.134000 34 H 5.120955 6.012351 5.856930 4.738831 3.549824 35 H 6.800451 8.070162 8.399508 7.541859 6.166779 36 H 2.929405 4.249294 5.271606 5.283646 4.287657 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262542 9.057907 8.684975 7.412164 6.426446 42 H 11.924957 12.924547 12.757692 11.549904 10.427109 43 H 11.052810 12.215046 12.322645 11.275966 10.010496 44 H 7.097363 8.255530 8.567676 7.788489 6.551783 45 H 5.418710 6.521411 6.821680 6.100857 4.908233 46 H 6.437706 7.422963 7.300827 6.143225 4.914343 47 H 6.771930 7.925506 8.078718 7.113223 5.803303 48 H 7.827882 8.929384 8.929054 7.816109 6.534950 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638959 6.474505 7.246083 7.254666 33 H 3.121888 3.604827 4.014646 4.035520 3.598849 34 H 3.194433 3.608132 4.993255 5.875259 5.633194 35 H 2.758629 4.036916 4.993999 5.048543 4.095295 36 H 7.295111 8.312033 9.598531 10.022268 9.203339 37 H 8.338235 9.149184 10.518467 11.161004 10.515040 38 H 10.059389 10.641812 12.027402 12.854207 12.386090 39 H 8.155151 8.195947 9.481293 10.612245 10.588790 40 H 5.896979 6.131466 7.471925 8.478033 8.316502 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910843 4.965858 4.034615 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320584 3.653291 4.737909 5.443985 5.226282 47 H 4.006247 4.726047 5.640881 5.962965 5.409420 48 H 2.663621 3.188241 3.928234 4.239076 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951923 4.910499 0.000000 35 H 2.824020 7.117039 4.795806 3.492951 0.000000 36 H 7.843566 8.688677 8.556259 5.241773 5.201963 37 H 9.137500 8.315135 9.275462 5.649715 6.813034 38 H 11.038956 9.057815 10.896052 7.036256 8.940057 39 H 9.446140 7.324209 9.455376 5.024239 8.080815 40 H 7.124800 6.403514 7.536306 2.762058 5.623159 41 H 3.368415 5.283107 4.149037 3.165931 4.518271 42 H 3.389596 8.032546 4.802508 6.928983 6.056088 43 H 2.135099 8.047855 4.125997 6.554352 4.566536 44 H 2.794042 5.150831 2.702171 3.633598 2.572182 45 H 4.099031 4.582081 3.798091 2.546473 3.019072 46 H 4.247930 7.379906 6.214284 2.662279 3.061599 47 H 4.429267 8.570764 6.827302 3.900313 2.516914 48 H 3.068388 7.874459 5.718100 3.756727 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309144 0.000000 38 H 4.710867 2.459146 0.000000 39 H 6.298203 4.957104 4.301407 0.000000 40 H 4.758653 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815039 10.103630 7.350893 5.444913 42 H 11.085362 12.244313 13.926239 11.589033 9.497600 43 H 9.711222 11.158587 13.134068 11.550436 9.235028 44 H 6.035325 7.109119 9.065109 8.302738 6.104946 45 H 4.819063 5.519202 7.341735 6.673091 4.592406 46 H 5.809598 6.874457 8.449156 6.369745 4.033467 47 H 5.372397 6.959671 8.856026 7.531686 5.145084 48 H 6.701139 8.108007 9.919661 8.081806 5.695768 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965286 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492368 6.400428 6.061849 4.762899 4.395574 47 H 4.894385 6.878348 5.989845 4.918712 4.817702 48 H 3.550522 5.137171 4.551640 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211652285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= -0.000021 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000043 -0.000001 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2207 1155. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000080 -0.000001086 -0.000000778 2 9 -0.000000009 -0.000000225 -0.000000156 3 9 0.000000942 0.000001381 0.000000569 4 8 0.000000254 0.000000320 0.000000131 5 7 -0.000000596 0.000000212 0.000000549 6 7 -0.000000731 0.000000432 0.000000787 7 7 -0.000000888 0.000000781 0.000001120 8 7 0.000000224 -0.000000360 -0.000000224 9 7 -0.000000216 -0.000000112 0.000000104 10 6 -0.000000905 0.000000628 0.000001071 11 6 -0.000000720 0.000000541 0.000000832 12 6 -0.000000421 -0.000000075 0.000000178 13 6 0.000000104 0.000000105 0.000000041 14 6 0.000000320 -0.000000275 -0.000000421 15 6 0.000000782 -0.000000147 -0.000000573 16 6 -0.000000087 -0.000000486 -0.000000570 17 6 -0.000000170 -0.000001126 -0.000000805 18 6 -0.000000175 -0.000000671 -0.000000337 19 6 -0.000000288 -0.000000173 -0.000000068 20 6 -0.000000145 -0.000000544 -0.000000417 21 6 -0.000000395 -0.000000762 -0.000000457 22 6 -0.000000414 -0.000000717 -0.000000302 23 6 -0.000000200 -0.000000298 -0.000000186 24 6 0.000000049 -0.000000037 -0.000000073 25 6 0.000000087 -0.000000231 -0.000000124 26 6 0.000000276 0.000000349 0.000000112 27 6 0.000000575 0.000000744 0.000000273 28 6 0.000000704 0.000000986 0.000000394 29 6 0.000000634 0.000000820 0.000000298 30 6 0.000000382 0.000000412 0.000000110 31 6 0.000000138 0.000000221 0.000000039 32 1 -0.000001004 0.000000855 0.000001289 33 1 -0.000000653 0.000000454 0.000000721 34 1 0.000000160 0.000000197 0.000000066 35 1 0.000000163 -0.000000446 -0.000000472 36 1 -0.000000340 -0.000001349 -0.000000904 37 1 -0.000000602 -0.000001102 -0.000000550 38 1 -0.000000651 -0.000000907 -0.000000358 39 1 0.000000238 0.000000266 0.000000078 40 1 0.000000313 0.000000051 -0.000000144 41 1 0.000000600 0.000000895 0.000000374 42 1 0.000000762 0.000001012 0.000000375 43 1 0.000000306 0.000000268 0.000000043 44 1 -0.000000550 -0.000000228 0.000000103 45 1 -0.000000573 -0.000000272 0.000000126 46 1 0.000000929 0.000000063 -0.000000472 47 1 0.000000915 -0.000000393 -0.000000860 48 1 0.000000954 0.000000031 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001381 RMS 0.000000559 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 0.000000028 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -2.96D-11 DEPred=-2.43D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.20305082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.471409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961775 7.972961 6.685671 2 9 0 -2.018489 10.802729 2.800190 3 9 0 2.366573 9.395216 -0.054848 4 8 0 1.083376 8.432577 4.455565 5 7 0 1.115335 11.190447 5.099053 6 7 0 2.097017 10.918148 5.982102 7 7 0 2.730057 12.575637 4.579136 8 7 0 -0.484682 7.382123 6.489047 9 7 0 3.758515 4.215875 11.982161 10 6 0 3.039215 11.773531 5.629297 11 6 0 1.511154 12.175284 4.271203 12 6 0 -0.112705 10.433345 5.106643 13 6 0 -0.057032 9.194294 4.172750 14 6 0 -1.349039 8.335055 4.371638 15 6 0 -1.352176 7.108868 3.451823 16 6 0 -1.469125 7.889810 5.802129 17 6 0 -2.181896 7.279899 8.045552 18 6 0 -0.861541 7.036548 7.767929 19 6 0 2.977803 4.698296 11.269393 20 6 0 0.125556 6.445500 8.681324 21 6 0 -0.111901 6.374182 10.061046 22 6 0 0.817381 5.800578 10.912229 23 6 0 2.015283 5.290118 10.393831 24 6 0 2.267863 5.364725 9.018329 25 6 0 1.329327 5.937647 8.175090 26 6 0 0.056486 9.651384 2.723854 27 6 0 1.173929 9.306746 1.963450 28 6 0 1.281479 9.742302 0.651785 29 6 0 0.308408 10.522354 0.047122 30 6 0 -0.810995 10.873873 0.793772 31 6 0 -0.916156 10.437339 2.103754 32 1 0 3.982969 11.823853 6.155271 33 1 0 0.886147 12.564624 3.479442 34 1 0 0.931538 8.013623 5.323168 35 1 0 -2.212459 8.963230 4.133947 36 1 0 -2.731948 7.071852 8.951960 37 1 0 -1.024021 6.787100 10.479757 38 1 0 0.627639 5.752009 11.979095 39 1 0 3.196204 4.971168 8.618312 40 1 0 1.519948 5.990351 7.109040 41 1 0 1.954611 8.701579 2.407149 42 1 0 0.428273 10.844594 -0.981050 43 1 0 -1.604696 11.481730 0.373492 44 1 0 -0.937378 11.088956 4.820664 45 1 0 -0.265811 10.108329 6.137468 46 1 0 -0.463411 6.500620 3.634176 47 1 0 -2.239521 6.496786 3.633176 48 1 0 -1.354684 7.415217 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898402 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430690 3.905887 5.599210 2.832127 0.000000 6 N 5.895805 5.203392 6.231914 3.088017 1.348193 7 N 7.617026 5.371829 5.632141 4.460020 2.190068 8 N 2.554162 5.259352 7.416519 2.774403 4.358379 9 N 9.345095 12.691297 13.177734 9.032530 10.149297 10 C 7.181374 5.875940 6.198252 4.045358 2.079053 11 C 6.595171 4.062778 5.212987 3.771583 1.346074 12 C 4.082159 3.014662 5.819409 2.420244 1.442685 13 C 4.030380 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714194 3.809621 5.599395 2.948155 5.045915 16 C 1.736538 4.218832 7.161216 2.936510 4.250641 17 C 1.714008 6.320669 9.527834 4.987853 5.903048 18 C 2.541483 6.340433 8.785208 4.086974 5.318441 19 C 8.186118 11.573869 12.274896 7.997622 9.148218 20 C 3.980877 7.626933 9.489135 4.766858 6.027175 21 C 4.697982 8.715913 10.844390 6.089918 7.023097 22 C 6.071661 9.943282 11.644664 6.977585 7.932999 23 C 6.761598 10.213892 11.231658 6.782810 7.978625 24 C 6.292321 9.306447 9.928602 5.624371 7.115341 25 C 4.977392 7.985390 8.986799 4.485537 6.090952 26 C 5.255759 2.374225 3.622611 2.353468 3.021828 27 C 6.417352 3.623484 2.346008 2.642538 3.658383 28 C 7.585748 4.077983 1.340607 4.027824 4.680056 29 C 7.827122 3.615584 2.348804 4.939849 5.159408 30 C 6.910544 2.342822 3.606040 4.791377 4.727199 31 C 5.590320 1.354131 4.064713 3.680789 3.696748 32 H 7.958653 6.951026 6.861239 4.774661 3.120917 33 H 6.794835 3.464473 4.972727 4.250355 2.136359 34 H 4.125041 4.779874 5.735083 0.975353 3.190018 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449670 7.229989 10.607334 6.051929 6.827100 37 H 4.422244 8.722958 11.369973 6.590873 7.274494 38 H 6.770292 10.805743 12.693016 7.999791 8.783475 39 H 7.118045 9.749394 9.771601 5.811528 7.442757 40 H 4.918925 7.365169 7.976915 3.632629 5.589701 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.861000 4.504017 2.591438 5.983624 6.128566 43 H 7.348247 2.553650 4.506439 5.760762 5.460251 44 H 4.157627 2.309338 6.128251 3.357542 2.073989 45 H 3.482606 3.832949 6.766295 2.730796 2.038835 46 H 4.209660 4.649940 5.476896 2.607621 5.160695 47 H 3.466767 4.391340 6.574080 3.932589 5.952672 48 H 4.608271 3.474728 4.879401 3.345548 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407453 6.399602 0.000000 9 N 9.147773 11.213748 7.629165 0.000000 10 C 1.320563 1.357126 5.695743 9.899214 0.000000 11 C 2.202454 1.319406 5.645936 11.307595 2.083457 12 C 2.425765 3.598468 3.370366 10.045697 3.464658 13 C 3.299297 4.400739 2.971882 10.016484 4.284943 14 C 4.597964 5.887667 2.477623 10.048623 5.715032 15 C 5.727990 6.915275 3.170480 10.356410 6.766445 16 C 4.681944 6.409823 1.303353 8.889253 5.953007 17 C 5.983626 8.011752 2.305145 7.757165 7.300070 18 C 5.197025 7.331405 1.377311 6.860092 6.498358 19 C 8.210833 10.337960 6.484091 1.162016 9.048392 20 C 5.583640 7.822401 2.460840 5.391210 6.796484 21 C 6.493438 8.751349 3.730159 4.830020 7.663087 22 C 7.220329 9.469310 4.874546 3.508034 8.277807 23 C 7.151556 9.348817 5.086615 2.591456 8.110725 24 C 6.331538 8.480408 4.247784 3.510869 7.290632 25 C 5.495811 7.678272 2.867033 4.833140 6.592596 26 C 4.047795 4.375079 4.429344 11.356321 4.673518 27 C 4.426994 4.466430 5.190009 11.531332 4.796118 28 C 5.519058 5.054726 6.539373 12.847355 5.656072 29 C 6.211261 5.533490 7.210301 13.932698 6.339039 30 C 5.947879 5.455642 6.688419 13.798167 6.246263 31 C 4.934772 4.898439 5.362025 12.575456 5.464413 32 H 2.099310 2.149225 6.308746 9.585633 1.081598 33 H 3.231160 2.146963 6.147781 12.257583 3.143788 34 H 3.198250 4.959862 1.940038 8.170488 4.321217 35 H 5.080253 6.138090 3.321387 10.944605 6.141167 36 H 6.850763 8.902064 3.348495 7.711345 8.151822 37 H 6.858231 9.078413 4.070713 5.633921 8.056136 38 H 8.050590 10.283067 5.833966 3.487421 9.077135 39 H 6.597301 8.623236 4.888292 3.493157 7.431756 40 H 5.087847 7.157568 2.517928 5.648651 6.159787 41 H 4.208771 4.508567 4.934877 10.726438 4.582083 42 H 7.160698 6.261820 8.283993 14.935704 7.167748 43 H 6.743650 6.137928 7.447229 14.707749 7.019583 44 H 3.253563 3.964674 4.090116 10.980788 4.115315 45 H 2.502580 4.182253 2.757484 9.223701 3.735550 46 H 5.619885 6.927988 2.987940 9.629827 6.637204 47 H 6.623554 7.908476 3.466883 10.530173 7.726162 48 H 6.082403 6.931894 4.177893 11.320040 6.979329 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789379 2.543930 1.564330 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200634 4.781523 4.814411 3.912116 4.671192 18 C 6.653074 4.379662 4.269475 3.668593 4.344505 19 C 10.345582 8.967804 8.932332 8.917769 9.256023 20 C 7.362029 5.360785 5.283601 4.931353 5.474617 21 C 8.355201 6.404913 6.529018 6.143688 6.764604 22 C 9.231546 7.485481 7.596215 7.341409 7.878849 23 C 9.227472 7.676944 7.631444 7.540366 7.927112 24 C 8.336158 6.830761 6.599271 6.595194 6.865327 25 C 7.360810 5.630819 5.342890 5.233303 5.556210 26 C 3.298548 2.513518 1.523521 2.534445 2.996441 27 C 3.697020 3.578312 2.531584 3.620624 3.664305 28 C 4.367189 4.718798 3.806458 4.768362 4.659542 29 C 4.692721 5.077796 4.349494 5.121801 5.099158 30 C 4.379335 4.391188 3.847978 4.419979 4.640407 31 C 3.689190 3.108520 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212157 6.616900 7.616002 33 H 1.081251 2.861440 3.567827 4.866346 5.897129 34 H 4.331513 2.644311 1.922164 2.491939 3.088020 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121479 5.739908 5.873737 4.948482 5.670683 37 H 8.602661 6.557130 6.819676 6.309590 7.042945 38 H 10.072273 8.348270 8.559038 8.273620 8.858617 39 H 8.581145 7.288077 6.941279 7.071719 7.207644 40 H 6.804910 5.139586 4.623193 4.606744 4.782825 41 H 3.967112 3.815767 2.721549 3.861044 3.816139 42 H 5.525353 6.125503 5.433292 6.173158 6.064323 43 H 5.038024 5.072265 4.697019 5.094320 5.353673 44 H 2.734470 1.091648 2.187360 2.820472 4.229288 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042063 4.213963 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027774 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799761 24 C 5.539411 4.941107 3.761870 2.452637 2.423041 25 C 4.156106 3.761264 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300165 6.765642 27 C 4.871232 7.236134 6.556594 10.540035 7.376696 28 C 6.125651 8.527966 7.909056 11.876578 8.756630 29 C 6.573433 8.982762 8.551637 12.922255 9.550058 30 C 5.866976 8.208796 7.960307 12.737008 9.094014 31 C 4.524783 6.846641 6.606909 11.493844 7.764301 32 H 6.732513 7.888361 6.999160 8.828259 7.084297 33 H 5.726785 7.628274 7.211461 11.266653 8.067326 34 H 2.451106 4.200381 3.185384 7.108880 3.792866 35 H 2.118397 4.258543 4.329309 9.800156 5.699466 36 H 3.490733 1.080471 2.213955 6.603448 2.937838 37 H 4.826416 2.740233 2.728119 4.582709 2.161615 38 H 6.864512 5.069585 4.647754 2.671565 3.407098 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030340 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778167 6.913798 42 H 7.638219 10.049854 9.628576 13.940961 10.620976 43 H 6.510789 8.766359 8.659655 13.628460 9.868002 44 H 3.388298 5.143700 5.011401 9.887127 6.131575 45 H 2.546025 3.913079 3.528334 8.131798 4.476683 46 H 2.764295 4.797989 4.187319 8.566613 5.081695 47 H 2.690424 4.481701 4.391623 9.421615 5.574945 48 H 3.434131 5.704593 5.400961 10.235586 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037586 9.080592 9.038035 7.930073 6.717733 27 C 8.707718 9.617744 9.376167 8.155215 7.068200 28 C 10.090587 11.001332 10.736288 9.493956 8.430766 29 C 10.847242 11.857688 11.719390 10.532006 9.387528 30 C 10.325615 11.435607 11.459813 10.366939 9.134066 31 C 8.970762 10.104155 10.188847 9.147718 7.883562 32 H 7.856332 8.302376 8.032862 7.270421 6.765272 33 H 9.090390 10.050043 10.099612 9.188414 8.134024 34 H 5.120939 6.012338 5.856928 4.738844 3.549841 35 H 6.800442 8.070156 8.399506 7.541864 6.166785 36 H 2.929414 4.249298 5.271601 5.283636 4.287645 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262529 9.057897 8.684978 7.412181 6.426465 42 H 11.924942 12.924534 12.757692 11.549919 10.427124 43 H 11.052791 12.215029 12.322642 11.275978 10.010509 44 H 7.097331 8.255501 8.567667 7.788503 6.551802 45 H 5.418673 6.521378 6.821670 6.100873 4.908255 46 H 6.437717 7.422974 7.300834 6.143226 4.914341 47 H 6.771950 7.925526 8.078729 7.113223 5.803300 48 H 7.827888 8.929391 8.929059 7.816111 6.534951 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649027 5.638962 6.474509 7.246087 7.254669 33 H 3.121893 3.604832 4.014652 4.035526 3.598854 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295112 8.312034 9.598532 10.022269 9.203339 37 H 8.338204 9.149157 10.518440 11.160974 10.515008 38 H 10.059365 10.641792 12.027382 12.854185 12.386065 39 H 8.155175 8.195976 9.481321 10.612272 10.588815 40 H 5.897011 6.131500 7.471957 8.478063 8.316531 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965855 4.034611 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320586 3.653293 4.737911 5.443988 5.226285 47 H 4.006246 4.726045 5.640879 5.962963 5.409417 48 H 2.663620 3.188238 3.928231 4.239074 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506814 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951916 4.910498 0.000000 35 H 2.824019 7.117039 4.795808 3.492953 0.000000 36 H 7.843566 8.688676 8.556262 5.241775 5.201964 37 H 9.137467 8.315046 9.275393 5.649688 6.813019 38 H 11.038930 9.057729 10.895993 7.036236 8.940047 39 H 9.446163 7.324265 9.455417 5.024263 8.080825 40 H 7.124829 6.403584 7.536362 2.762100 5.623171 41 H 3.368415 5.283110 4.149041 3.165933 4.518271 42 H 3.389596 8.032551 4.802514 6.928985 6.056087 43 H 2.135099 8.047858 4.126002 6.554353 4.566535 44 H 2.794039 5.150831 2.702169 3.633597 2.572182 45 H 4.099029 4.582082 3.798091 2.546473 3.019070 46 H 4.247932 7.379907 6.214289 2.662284 3.061599 47 H 4.429265 8.570763 6.827305 3.900318 2.516913 48 H 3.068387 7.874457 5.718103 3.756729 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309169 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298189 4.957104 4.301407 0.000000 40 H 4.758637 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815014 10.103612 7.350923 5.444949 42 H 11.085363 12.244284 13.926217 11.589060 9.497630 43 H 9.711222 11.158554 13.134042 11.550459 9.235055 44 H 6.035331 7.109065 9.065066 8.302768 6.104989 45 H 4.819066 5.519141 7.341689 6.673122 4.592454 46 H 5.809595 6.874469 8.449170 6.369742 4.033456 47 H 5.372397 6.959697 8.856052 7.531679 5.145066 48 H 6.701139 8.108013 9.919670 8.081807 5.695764 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965282 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492370 6.400431 6.061852 4.762900 4.395575 47 H 4.894385 6.878346 5.989842 4.918712 4.817702 48 H 3.550519 5.137170 4.551640 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212009411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000042 0.000003 -0.000009 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3110 1481. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000197 -0.000001036 -0.000000822 2 9 -0.000000063 -0.000000199 -0.000000184 3 9 0.000000944 0.000001382 0.000000566 4 8 0.000000251 0.000000422 0.000000062 5 7 -0.000000765 0.000000319 0.000000644 6 7 -0.000000694 0.000000227 0.000000586 7 7 -0.000000789 0.000000647 0.000001061 8 7 -0.000000195 -0.000000269 -0.000000574 9 7 -0.000000315 -0.000000109 0.000000031 10 6 -0.000000953 0.000000926 0.000001190 11 6 -0.000000693 0.000000433 0.000000841 12 6 -0.000000372 -0.000000030 0.000000226 13 6 0.000000063 0.000000102 0.000000032 14 6 0.000000232 -0.000000332 -0.000000346 15 6 0.000000794 -0.000000154 -0.000000555 16 6 0.000000406 -0.000000607 -0.000000291 17 6 -0.000000297 -0.000001028 -0.000000670 18 6 0.000000102 -0.000000654 -0.000000672 19 6 -0.000000346 -0.000000030 -0.000000161 20 6 -0.000000129 -0.000000570 -0.000000347 21 6 -0.000000359 -0.000000861 -0.000000335 22 6 -0.000000326 -0.000000790 -0.000000381 23 6 -0.000000146 -0.000000392 -0.000000013 24 6 0.000000060 -0.000000033 0.000000101 25 6 0.000000137 -0.000000149 -0.000000249 26 6 0.000000357 0.000000316 0.000000102 27 6 0.000000457 0.000000771 0.000000399 28 6 0.000000726 0.000000997 0.000000336 29 6 0.000000622 0.000000810 0.000000307 30 6 0.000000335 0.000000412 0.000000182 31 6 0.000000301 0.000000180 -0.000000024 32 1 -0.000001035 0.000000847 0.000001276 33 1 -0.000000642 0.000000447 0.000000745 34 1 0.000000144 0.000000157 0.000000073 35 1 0.000000188 -0.000000488 -0.000000462 36 1 -0.000000440 -0.000001358 -0.000000783 37 1 -0.000000658 -0.000001145 -0.000000558 38 1 -0.000000683 -0.000000941 -0.000000416 39 1 0.000000252 0.000000309 0.000000058 40 1 0.000000325 0.000000084 -0.000000103 41 1 0.000000607 0.000000893 0.000000386 42 1 0.000000770 0.000001012 0.000000368 43 1 0.000000306 0.000000269 0.000000031 44 1 -0.000000521 -0.000000255 0.000000167 45 1 -0.000000545 -0.000000229 0.000000074 46 1 0.000000895 0.000000091 -0.000000499 47 1 0.000000941 -0.000000399 -0.000000875 48 1 0.000000945 0.000000002 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000054 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 8.64D-12 DEPred=-1.47D-11 R=-5.87D-01 Trust test=-5.87D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.77838064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177670D-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 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 -0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00001 -0.00001 3.11787 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D9 3.10720 0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D11 -3.13879 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D12 -3.10432 0.00000 0.00000 0.00000 0.00000 -3.10432 D13 0.04525 0.00000 0.00000 0.00000 0.00000 0.04525 D14 -1.58356 0.00000 0.00000 -0.00001 -0.00001 -1.58356 D15 2.55361 0.00000 0.00000 -0.00001 -0.00001 2.55361 D16 0.51161 0.00000 0.00000 -0.00001 -0.00001 0.51160 D17 1.51155 -0.00000 0.00000 -0.00001 -0.00001 1.51154 D18 -0.63447 -0.00000 0.00000 -0.00001 -0.00001 -0.63448 D19 -2.67647 -0.00000 0.00000 -0.00001 -0.00001 -2.67648 D20 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 0.00000 0.00000 -0.00000 -0.00000 3.13304 D22 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D23 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13586 D24 0.00415 -0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 0.00001 0.00001 -3.12467 D28 0.01294 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.01295 -0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000030 0.000004 NO Predicted change in Energy=-1.864616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972969 6.685679 2 9 0 -2.018488 10.802735 2.800187 3 9 0 2.366569 9.395199 -0.054848 4 8 0 1.083372 8.432578 4.455566 5 7 0 1.115342 11.190448 5.099047 6 7 0 2.097023 10.918151 5.982098 7 7 0 2.730074 12.575624 4.579116 8 7 0 -0.484685 7.382131 6.489053 9 7 0 3.758518 4.215872 11.982157 10 6 0 3.039225 11.773527 5.629286 11 6 0 1.511168 12.175274 4.271186 12 6 0 -0.112700 10.433352 5.106642 13 6 0 -0.057034 9.194298 4.172752 14 6 0 -1.349044 8.335063 4.371644 15 6 0 -1.352189 7.108875 3.451832 16 6 0 -1.469128 7.889820 5.802136 17 6 0 -2.181898 7.279903 8.045558 18 6 0 -0.861543 7.036552 7.767934 19 6 0 2.977806 4.698296 11.269390 20 6 0 0.125554 6.445502 8.681327 21 6 0 -0.111925 6.374129 10.061042 22 6 0 0.817358 5.800524 10.912224 23 6 0 2.015285 5.290118 10.393831 24 6 0 2.267888 5.364779 9.018337 25 6 0 1.329350 5.937701 8.175099 26 6 0 0.056484 9.651383 2.723854 27 6 0 1.173926 9.306739 1.963451 28 6 0 1.281476 9.742291 0.651784 29 6 0 0.308408 10.522343 0.047120 30 6 0 -0.810995 10.873869 0.793769 31 6 0 -0.916156 10.437339 2.103752 32 1 0 3.982979 11.823849 6.155261 33 1 0 0.886164 12.564610 3.479421 34 1 0 0.931533 8.013625 5.323170 35 1 0 -2.212462 8.963242 4.133956 36 1 0 -2.731952 7.071857 8.951966 37 1 0 -1.024066 6.787003 10.479751 38 1 0 0.627595 5.751911 11.979084 39 1 0 3.196248 4.971264 8.618323 40 1 0 1.519990 5.990445 7.109054 41 1 0 1.954606 8.701571 2.407152 42 1 0 0.428273 10.844580 -0.981053 43 1 0 -1.604694 11.481726 0.373487 44 1 0 -0.937372 11.088964 4.820664 45 1 0 -0.265804 10.108338 6.137468 46 1 0 -0.463423 6.500626 3.634180 47 1 0 -2.239533 6.496794 3.633190 48 1 0 -1.354702 7.415223 2.402884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898410 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430698 3.905889 5.599207 2.832125 0.000000 6 N 5.895812 5.203395 6.231915 3.088019 1.348193 7 N 7.617034 5.371831 5.632128 4.460013 2.190068 8 N 2.554161 5.259354 7.416517 2.774402 4.358380 9 N 9.345096 12.691301 13.177725 9.032529 10.149300 10 C 7.181382 5.875942 6.198249 4.045357 2.079053 11 C 6.595180 4.062779 5.212974 3.771575 1.346074 12 C 4.082167 3.014665 5.819408 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714190 3.809619 5.599396 2.948157 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250643 17 C 1.714008 6.320677 9.527833 4.987854 5.903057 18 C 2.541484 6.340439 8.785206 4.086975 5.318448 19 C 8.186119 11.573873 12.274888 7.997621 9.148221 20 C 3.980877 7.626939 9.489131 4.766858 6.027182 21 C 4.697981 8.715936 10.844401 6.089935 7.023141 22 C 6.071660 9.943303 11.644673 6.977600 7.933038 23 C 6.761600 10.213897 11.231651 6.782810 7.978629 24 C 6.292324 9.306437 9.928580 5.624353 7.115308 25 C 4.977395 7.985377 8.986776 4.485515 6.090915 26 C 5.255762 2.374225 3.622611 2.353468 3.021827 27 C 6.417353 3.623484 2.346008 2.642536 3.658381 28 C 7.585750 4.077983 1.340607 4.027822 4.680054 29 C 7.827126 3.615584 2.348804 4.939847 5.159406 30 C 6.910549 2.342822 3.606040 4.791376 4.727199 31 C 5.590326 1.354131 4.064713 3.680789 3.696748 32 H 7.958660 6.951029 6.861237 4.774662 3.120917 33 H 6.794845 3.464472 4.972708 4.250345 2.136359 34 H 4.125039 4.779874 5.735081 0.975353 3.190019 35 H 2.837852 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229997 10.607333 6.051930 6.827111 37 H 4.422242 8.722997 11.369999 6.590904 7.274571 38 H 6.770290 10.805773 12.693033 7.999814 8.783535 39 H 7.118049 9.749370 9.771564 5.811496 7.442696 40 H 4.918932 7.365140 7.976875 3.632581 5.589624 41 H 6.558009 4.511634 2.590806 2.242188 3.761007 42 H 8.861003 4.504017 2.591438 5.983622 6.128565 43 H 7.348254 2.553650 4.506439 5.760761 5.460252 44 H 4.157635 2.309343 6.128253 3.357542 2.073989 45 H 3.482616 3.832953 6.766293 2.730794 2.038834 46 H 4.209657 4.649936 5.476891 2.607621 5.160694 47 H 3.466758 4.391341 6.574082 3.932589 5.952672 48 H 4.608265 3.474723 4.879406 3.345552 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407455 6.399601 0.000000 9 N 9.147777 11.213749 7.629165 0.000000 10 C 1.320563 1.357126 5.695743 9.899217 0.000000 11 C 2.202454 1.319406 5.645935 11.307596 2.083457 12 C 2.425764 3.598468 3.370368 10.045700 3.464658 13 C 3.299299 4.400735 2.971882 10.016485 4.284943 14 C 4.597965 5.887665 2.477623 10.048623 5.715032 15 C 5.727993 6.915271 3.170480 10.356410 6.766446 16 C 4.681945 6.409823 1.303353 8.889253 5.953008 17 C 5.983635 8.011763 2.305145 7.757167 7.300079 18 C 5.197032 7.331411 1.377311 6.860092 6.498364 19 C 8.210837 10.337961 6.484091 1.162016 9.048394 20 C 5.583648 7.822407 2.460840 5.391211 6.796490 21 C 6.493488 8.751400 3.730165 4.830019 7.663140 22 C 7.220373 9.469356 4.874550 3.508034 8.277855 23 C 7.151561 9.348819 5.086616 2.591456 8.110729 24 C 6.331499 8.480364 4.247781 3.510868 7.290588 25 C 5.495768 7.678225 2.867029 4.833140 6.592549 26 C 4.047797 4.375073 4.429344 11.356320 4.673518 27 C 4.426995 4.466420 5.190007 11.531328 4.796116 28 C 5.519059 5.054716 6.539372 12.847350 5.656070 29 C 6.211262 5.533482 7.210300 13.932694 6.339038 30 C 5.947881 5.455638 6.688420 13.798166 6.246263 31 C 4.934774 4.898437 5.362026 12.575457 5.464414 32 H 2.099310 2.149225 6.308747 9.585636 1.081598 33 H 3.231160 2.146963 6.147779 12.257583 3.143788 34 H 3.198254 4.959858 1.940036 8.170488 4.321219 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850773 8.902077 3.348495 7.711349 8.151833 37 H 6.858314 9.078502 4.070723 5.633919 8.056225 38 H 8.050658 10.283141 5.833972 3.487420 9.077210 39 H 6.597230 8.623155 4.888286 3.493157 7.431674 40 H 5.087759 7.157476 2.517918 5.648650 6.159694 41 H 4.208771 4.508555 4.934873 10.726431 4.582081 42 H 7.160699 6.261811 8.283992 14.935699 7.167747 43 H 6.743652 6.137926 7.447231 14.707750 7.019584 44 H 3.253562 3.964677 4.090117 10.980790 4.115315 45 H 2.502577 4.182253 2.757485 9.223704 3.735548 46 H 5.619887 6.927981 2.987942 9.629829 6.637204 47 H 6.623555 7.908472 3.466881 10.530169 7.726162 48 H 6.082408 6.931891 4.177894 11.320041 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520033 1.502987 2.479412 17 C 7.200644 4.781532 4.814414 3.912116 4.671187 18 C 6.653080 4.379668 4.269478 3.668593 4.344503 19 C 10.345583 8.967807 8.932332 8.917769 9.256023 20 C 7.362035 5.360791 5.283604 4.931353 5.474615 21 C 8.355247 6.404949 6.529037 6.143694 6.764597 22 C 9.231587 7.485511 7.596232 7.341414 7.878843 23 C 9.227475 7.676948 7.631445 7.540367 7.927112 24 C 8.336120 6.830738 6.599255 6.595190 6.865333 25 C 7.360769 5.630792 5.342871 5.233298 5.556217 26 C 3.298541 2.513519 1.523521 2.534446 2.996440 27 C 3.697008 3.578311 2.531584 3.620625 3.664306 28 C 4.367178 4.718798 3.806458 4.768363 4.659542 29 C 4.692713 5.077797 4.349494 5.121802 5.099158 30 C 4.379329 4.391189 3.847979 4.419980 4.640406 31 C 3.689186 3.108521 2.562031 3.122545 3.617473 32 H 3.127792 4.450581 5.212158 6.616901 7.616004 33 H 1.081251 2.861440 3.567819 4.866342 5.897120 34 H 4.331509 2.644311 1.922164 2.491937 3.088019 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121492 5.739916 5.873740 4.948481 5.670678 37 H 8.602742 6.557191 6.819711 6.309602 7.042934 38 H 10.072337 8.348316 8.559063 8.273628 8.858608 39 H 8.581076 7.288034 6.941251 7.071711 7.207655 40 H 6.804828 5.139528 4.623153 4.606734 4.782841 41 H 3.967100 3.815765 2.721547 3.861044 3.816140 42 H 5.525344 6.125504 5.433292 6.173160 6.064322 43 H 5.038022 5.072267 4.697020 5.094321 5.353671 44 H 2.734474 1.091648 2.187361 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170090 46 H 6.042054 4.213962 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238158 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719915 3.027770 2.501814 3.716848 1.401822 22 C 5.975463 4.404756 3.772669 2.451532 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941113 3.761870 2.452637 2.423041 25 C 4.156103 3.761270 2.484606 3.718625 1.401161 26 C 3.860883 6.241378 5.755246 10.300164 6.765643 27 C 4.871232 7.236134 6.556593 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756628 29 C 6.573434 8.982764 8.551638 12.922251 9.550058 30 C 5.866978 8.208801 7.960310 12.737007 9.094016 31 C 4.524785 6.846646 6.606913 11.493845 7.764304 32 H 6.732514 7.888370 6.999166 8.828261 7.084303 33 H 5.726785 7.628285 7.211467 11.266653 8.067331 34 H 2.451103 4.200380 3.185383 7.108880 3.792866 35 H 2.118397 4.258544 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213957 6.603452 2.937840 37 H 4.826424 2.740223 2.728120 4.582707 2.161615 38 H 6.864516 5.069580 4.647754 2.671565 3.407098 39 H 6.181796 5.880674 4.631872 2.674021 3.406832 40 H 3.774981 4.030349 2.683312 4.593830 2.150249 41 H 4.889459 7.136065 6.280205 9.778161 6.913794 42 H 7.638220 10.049857 9.628577 13.940957 10.620975 43 H 6.510792 8.766365 8.659660 13.628461 9.868005 44 H 3.388300 5.143708 5.011407 9.887129 6.131580 45 H 2.546028 3.913090 3.528342 8.131801 4.476690 46 H 2.764296 4.797987 4.187319 8.566614 5.081695 47 H 2.690422 4.481692 4.391617 9.421612 5.574940 48 H 3.434131 5.704589 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787388 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037604 9.080608 9.038035 7.930056 6.717715 27 C 8.707732 9.617755 9.376163 8.155195 7.068179 28 C 10.090601 11.001343 10.736284 9.493936 8.430746 29 C 10.847258 11.857702 11.719388 10.531988 9.387509 30 C 10.325634 11.435623 11.459813 10.366923 9.134050 31 C 8.970782 10.104172 10.188849 9.147703 7.883546 32 H 7.856387 8.302427 8.032866 7.270373 6.765223 33 H 9.090433 10.050082 10.099614 9.188379 8.133986 34 H 5.120956 6.012352 5.856929 4.738828 3.549820 35 H 6.800450 8.070161 8.399507 7.541859 6.166779 36 H 2.929405 4.249294 5.271606 5.283646 4.287657 37 H 1.085257 2.133311 3.389056 3.872391 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262541 9.057906 8.684972 7.412158 6.426441 42 H 11.924958 12.924547 12.757690 11.549900 10.427105 43 H 11.052812 12.215047 12.322644 11.275964 10.010494 44 H 7.097365 8.255530 8.567671 7.788481 6.551777 45 H 5.418712 6.521411 6.821674 6.100848 4.908225 46 H 6.437710 7.422968 7.300836 6.143236 4.914353 47 H 6.771930 7.925509 8.078725 7.113234 5.803313 48 H 7.827884 8.929387 8.929060 7.816117 6.534958 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638962 6.474509 7.246087 7.254670 33 H 3.121881 3.604815 4.014635 4.035511 3.598845 34 H 3.194433 3.608131 4.993255 5.875258 5.633193 35 H 2.758630 4.036918 4.994001 5.048546 4.095297 36 H 7.295114 8.312034 9.598533 10.022271 9.203344 37 H 8.338237 9.149186 10.518469 11.161006 10.515043 38 H 10.059390 10.641813 12.027403 12.854208 12.386091 39 H 8.155145 8.195941 9.481286 10.612240 10.588786 40 H 5.896973 6.131460 7.471919 8.478028 8.316498 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910843 4.965859 4.034616 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320582 3.653289 4.737906 5.443982 5.226279 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188243 3.928235 4.239075 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109036 4.159219 0.000000 34 H 4.433170 4.951919 4.910492 0.000000 35 H 2.824022 7.117038 4.795806 3.492951 0.000000 36 H 7.843571 8.688686 8.556275 5.241775 5.201963 37 H 9.137503 8.315139 9.275470 5.649717 6.813033 38 H 11.038957 9.057811 10.896053 7.036257 8.940056 39 H 9.446135 7.324175 9.455353 5.024234 8.080815 40 H 7.124796 6.403486 7.536286 2.762050 5.623160 41 H 3.368415 5.283109 4.149024 3.165930 4.518272 42 H 3.389596 8.032551 4.802499 6.928983 6.056091 43 H 2.135099 8.047860 4.125996 6.554352 4.566539 44 H 2.794043 5.150831 2.702175 3.633597 2.572182 45 H 4.099031 4.582079 3.798093 2.546471 3.019070 46 H 4.247927 7.379908 6.214277 2.662284 3.061599 47 H 4.429266 8.570764 6.827299 3.900316 2.516915 48 H 3.068385 7.874462 5.718094 3.756731 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309144 0.000000 38 H 4.710866 2.459146 0.000000 39 H 6.298203 4.957103 4.301407 0.000000 40 H 4.758653 4.297479 4.956860 2.475169 0.000000 41 H 8.213061 8.815040 10.103630 7.350885 5.444904 42 H 11.085365 12.244316 13.926240 11.589027 9.497595 43 H 9.711228 11.158590 13.134069 11.550432 9.235025 44 H 6.035339 7.109125 9.065110 8.302727 6.104937 45 H 4.819077 5.519208 7.341737 6.673078 4.592394 46 H 5.809592 6.874458 8.449160 6.369758 4.033480 47 H 5.372387 6.959668 8.856027 7.531700 5.145098 48 H 6.701133 8.108007 9.919663 8.081817 5.695778 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965286 4.514086 0.000000 45 H 4.563384 7.190072 6.074726 1.773866 0.000000 46 H 3.492366 6.400425 6.061846 4.762900 4.395576 47 H 4.894386 6.878348 5.989844 4.918713 4.817703 48 H 3.550525 5.137170 4.551637 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212654776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000035 -0.000006 0.000012 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1363 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1362 251. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000046 -0.000001073 -0.000000741 2 9 -0.000000003 -0.000000233 -0.000000105 3 9 0.000000952 0.000001377 0.000000567 4 8 0.000000234 0.000000218 0.000000280 5 7 -0.000000500 0.000000145 0.000000452 6 7 -0.000000768 0.000000612 0.000000947 7 7 -0.000000965 0.000000897 0.000001242 8 7 0.000000358 -0.000000463 -0.000000141 9 7 -0.000000167 -0.000000092 0.000000132 10 6 -0.000000796 0.000000395 0.000000918 11 6 -0.000000764 0.000000580 0.000000812 12 6 -0.000000464 -0.000000135 0.000000149 13 6 0.000000109 0.000000140 0.000000036 14 6 0.000000342 -0.000000193 -0.000000444 15 6 0.000000821 -0.000000122 -0.000000584 16 6 -0.000000205 -0.000000467 -0.000000713 17 6 -0.000000148 -0.000001111 -0.000000771 18 6 -0.000000341 -0.000000688 -0.000000240 19 6 -0.000000234 -0.000000301 0.000000010 20 6 -0.000000166 -0.000000530 -0.000000372 21 6 -0.000000496 -0.000000768 -0.000000499 22 6 -0.000000498 -0.000000657 -0.000000259 23 6 -0.000000179 -0.000000271 -0.000000196 24 6 0.000000066 -0.000000037 -0.000000202 25 6 0.000000116 -0.000000193 -0.000000119 26 6 0.000000223 0.000000378 0.000000125 27 6 0.000000632 0.000000736 0.000000191 28 6 0.000000666 0.000000986 0.000000443 29 6 0.000000642 0.000000836 0.000000288 30 6 0.000000424 0.000000410 0.000000040 31 6 0.000000101 0.000000199 0.000000077 32 1 -0.000001008 0.000000864 0.000001291 33 1 -0.000000650 0.000000457 0.000000710 34 1 0.000000202 0.000000222 -0.000000007 35 1 0.000000131 -0.000000455 -0.000000500 36 1 -0.000000254 -0.000001332 -0.000000988 37 1 -0.000000567 -0.000001096 -0.000000564 38 1 -0.000000650 -0.000000895 -0.000000318 39 1 0.000000261 0.000000241 0.000000068 40 1 0.000000296 0.000000048 -0.000000183 41 1 0.000000604 0.000000900 0.000000356 42 1 0.000000754 0.000001008 0.000000388 43 1 0.000000299 0.000000267 0.000000054 44 1 -0.000000561 -0.000000217 0.000000050 45 1 -0.000000605 -0.000000286 0.000000163 46 1 0.000000951 0.000000042 -0.000000466 47 1 0.000000897 -0.000000391 -0.000000838 48 1 0.000000954 0.000000048 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001377 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000058 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= -1.05D-11 DEPred=-1.86D-11 R= 5.61D-01 Trust test= 5.61D-01 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.05265086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.438666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961775 7.972961 6.685671 2 9 0 -2.018490 10.802728 2.800190 3 9 0 2.366573 9.395218 -0.054848 4 8 0 1.083376 8.432578 4.455565 5 7 0 1.115333 11.190447 5.099054 6 7 0 2.097017 10.918148 5.982103 7 7 0 2.730055 12.575640 4.579139 8 7 0 -0.484682 7.382121 6.489046 9 7 0 3.758514 4.215874 11.982161 10 6 0 3.039213 11.773531 5.629298 11 6 0 1.511151 12.175287 4.271206 12 6 0 -0.112705 10.433345 5.106643 13 6 0 -0.057032 9.194294 4.172750 14 6 0 -1.349038 8.335054 4.371637 15 6 0 -1.352174 7.108867 3.451823 16 6 0 -1.469125 7.889809 5.802128 17 6 0 -2.181895 7.279899 8.045552 18 6 0 -0.861541 7.036547 7.767929 19 6 0 2.977802 4.698295 11.269392 20 6 0 0.125556 6.445500 8.681324 21 6 0 -0.111898 6.374189 10.061047 22 6 0 0.817384 5.800585 10.912230 23 6 0 2.015283 5.290117 10.393831 24 6 0 2.267860 5.364717 9.018328 25 6 0 1.329323 5.937639 8.175089 26 6 0 0.056486 9.651384 2.723854 27 6 0 1.173930 9.306747 1.963450 28 6 0 1.281479 9.742303 0.651784 29 6 0 0.308408 10.522354 0.047122 30 6 0 -0.810996 10.873873 0.793772 31 6 0 -0.916156 10.437339 2.103754 32 1 0 3.982968 11.823853 6.155272 33 1 0 0.886144 12.564628 3.479446 34 1 0 0.931539 8.013624 5.323168 35 1 0 -2.212459 8.963228 4.133946 36 1 0 -2.731948 7.071853 8.951960 37 1 0 -1.024014 6.787114 10.479758 38 1 0 0.627644 5.752021 11.979097 39 1 0 3.196197 4.971154 8.618310 40 1 0 1.519942 5.990338 7.109038 41 1 0 1.954612 8.701580 2.407148 42 1 0 0.428273 10.844595 -0.981050 43 1 0 -1.604697 11.481729 0.373492 44 1 0 -0.937379 11.088955 4.820662 45 1 0 -0.265813 10.108329 6.137467 46 1 0 -0.463409 6.500619 3.634177 47 1 0 -2.239519 6.496785 3.633174 48 1 0 -1.354680 7.415216 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430688 3.905886 5.599211 2.832127 0.000000 6 N 5.895804 5.203391 6.231914 3.088016 1.348193 7 N 7.617024 5.371829 5.632144 4.460021 2.190068 8 N 2.554162 5.259351 7.416520 2.774403 4.358379 9 N 9.345095 12.691297 13.177735 9.032530 10.149297 10 C 7.181372 5.875940 6.198252 4.045357 2.079053 11 C 6.595168 4.062779 5.212991 3.771585 1.346074 12 C 4.082158 3.014661 5.819409 2.420245 1.442685 13 C 4.030379 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714196 3.809621 5.599395 2.948155 5.045915 16 C 1.736539 4.218831 7.161216 2.936510 4.250641 17 C 1.714008 6.320668 9.527834 4.987853 5.903046 18 C 2.541483 6.340432 8.785209 4.086974 5.318440 19 C 8.186117 11.573868 12.274898 7.997622 9.148218 20 C 3.980877 7.626933 9.489136 4.766858 6.027175 21 C 4.697982 8.715910 10.844389 6.089915 7.023091 22 C 6.071661 9.943280 11.644663 6.977583 7.932995 23 C 6.761598 10.213892 11.231659 6.782810 7.978625 24 C 6.292321 9.306449 9.928606 5.624373 7.115346 25 C 4.977391 7.985391 8.986802 4.485540 6.090958 26 C 5.255758 2.374225 3.622611 2.353469 3.021828 27 C 6.417352 3.623484 2.346008 2.642538 3.658384 28 C 7.585747 4.077983 1.340607 4.027825 4.680057 29 C 7.827121 3.615584 2.348804 4.939849 5.159408 30 C 6.910543 2.342822 3.606040 4.791377 4.727199 31 C 5.590319 1.354131 4.064713 3.680789 3.696748 32 H 7.958652 6.951026 6.861238 4.774660 3.120917 33 H 6.794833 3.464474 4.972732 4.250358 2.136359 34 H 4.125041 4.779874 5.735084 0.975353 3.190018 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051929 6.827098 37 H 4.422244 8.722952 11.369970 6.590868 7.274484 38 H 6.770293 10.805739 12.693013 7.999788 8.783467 39 H 7.118045 9.749397 9.771606 5.811533 7.442765 40 H 4.918925 7.365172 7.976920 3.632636 5.589711 41 H 6.558011 4.511634 2.590806 2.242192 3.761011 42 H 8.860999 4.504018 2.591438 5.983624 6.128566 43 H 7.348245 2.553650 4.506439 5.760762 5.460252 44 H 4.157626 2.309336 6.128250 3.357542 2.073989 45 H 3.482604 3.832947 6.766296 2.730797 2.038835 46 H 4.209660 4.649941 5.476898 2.607621 5.160696 47 H 3.466769 4.391340 6.574079 3.932589 5.952672 48 H 4.608272 3.474729 4.879400 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407453 6.399602 0.000000 9 N 9.147773 11.213748 7.629164 0.000000 10 C 1.320563 1.357126 5.695743 9.899214 0.000000 11 C 2.202454 1.319406 5.645937 11.307596 2.083457 12 C 2.425765 3.598468 3.370366 10.045697 3.464658 13 C 3.299296 4.400739 2.971882 10.016484 4.284942 14 C 4.597964 5.887668 2.477623 10.048622 5.715032 15 C 5.727989 6.915276 3.170479 10.356409 6.766445 16 C 4.681943 6.409823 1.303353 8.889252 5.953006 17 C 5.983624 8.011750 2.305145 7.757165 7.300068 18 C 5.197024 7.331404 1.377311 6.860092 6.498357 19 C 8.210833 10.337961 6.484091 1.162016 9.048392 20 C 5.583639 7.822401 2.460840 5.391210 6.796483 21 C 6.493431 8.751343 3.730159 4.830020 7.663080 22 C 7.220323 9.469304 4.874545 3.508034 8.277801 23 C 7.151556 9.348817 5.086615 2.591456 8.110725 24 C 6.331543 8.480415 4.247784 3.510868 7.290638 25 C 5.495817 7.678278 2.867034 4.833140 6.592603 26 C 4.047794 4.375080 4.429344 11.356321 4.673518 27 C 4.426993 4.466432 5.190009 11.531333 4.796118 28 C 5.519058 5.054729 6.539374 12.847356 5.656072 29 C 6.211261 5.533492 7.210301 13.932698 6.339040 30 C 5.947879 5.455644 6.688419 13.798167 6.246263 31 C 4.934772 4.898440 5.362024 12.575456 5.464413 32 H 2.099310 2.149225 6.308746 9.585633 1.081598 33 H 3.231160 2.146963 6.147782 12.257584 3.143788 34 H 3.198248 4.959862 1.940038 8.170488 4.321216 35 H 5.080253 6.138091 3.321387 10.944605 6.141168 36 H 6.850761 8.902062 3.348495 7.711344 8.151819 37 H 6.858219 9.078401 4.070712 5.633921 8.056124 38 H 8.050581 10.283058 5.833966 3.487421 9.077125 39 H 6.597311 8.623247 4.888292 3.493156 7.431768 40 H 5.087858 7.157581 2.517929 5.648651 6.159800 41 H 4.208770 4.508569 4.934878 10.726439 4.582083 42 H 7.160699 6.261822 8.283993 14.935704 7.167749 43 H 6.743650 6.137930 7.447229 14.707749 7.019583 44 H 3.253563 3.964673 4.090117 10.980788 4.115315 45 H 2.502581 4.182253 2.757484 9.223702 3.735550 46 H 5.619884 6.927990 2.987938 9.629825 6.637204 47 H 6.623553 7.908476 3.466883 10.530172 7.726162 48 H 6.082402 6.931895 4.177892 11.320038 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789380 2.543930 1.564330 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200632 4.781522 4.814410 3.912116 4.671192 18 C 6.653073 4.379661 4.269475 3.668593 4.344505 19 C 10.345583 8.967804 8.932332 8.917768 9.256022 20 C 7.362029 5.360785 5.283601 4.931353 5.474616 21 C 8.355195 6.404909 6.529015 6.143687 6.764605 22 C 9.231541 7.485478 7.596213 7.341409 7.878849 23 C 9.227472 7.676945 7.631444 7.540366 7.927111 24 C 8.336164 6.830765 6.599273 6.595194 6.865325 25 C 7.360816 5.630824 5.342892 5.233304 5.556208 26 C 3.298550 2.513518 1.523521 2.534445 2.996441 27 C 3.697022 3.578312 2.531584 3.620624 3.664305 28 C 4.367192 4.718798 3.806458 4.768362 4.659542 29 C 4.692724 5.077796 4.349494 5.121800 5.099158 30 C 4.379337 4.391188 3.847978 4.419978 4.640407 31 C 3.689191 3.108519 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212156 6.616900 7.616001 33 H 1.081251 2.861439 3.567829 4.866348 5.897131 34 H 4.331514 2.644311 1.922165 2.491940 3.088020 35 H 4.919495 2.741596 2.168124 1.093890 2.155003 36 H 8.121477 5.739906 5.873736 4.948482 5.670684 37 H 8.602650 6.557122 6.819671 6.309588 7.042946 38 H 10.072264 8.348265 8.559035 8.273620 8.858618 39 H 8.581155 7.288084 6.941283 7.071720 7.207641 40 H 6.804921 5.139594 4.623198 4.606745 4.782821 41 H 3.967115 3.815768 2.721549 3.861044 3.816139 42 H 5.525355 6.125503 5.433292 6.173158 6.064323 43 H 5.038026 5.072265 4.697019 5.094319 5.353673 44 H 2.734469 1.091648 2.187360 2.820472 4.229288 45 H 3.303460 1.091639 2.176962 2.726910 4.170089 46 H 6.042065 4.213963 2.776885 2.166411 1.092301 47 H 6.835203 4.710727 3.511545 2.171984 1.093121 48 H 5.861904 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300165 6.765642 27 C 4.871232 7.236134 6.556594 10.540035 7.376696 28 C 6.125651 8.527965 7.909056 11.876579 8.756630 29 C 6.573432 8.982761 8.551636 12.922255 9.550058 30 C 5.866976 8.208795 7.960307 12.737008 9.094014 31 C 4.524782 6.846640 6.606908 11.493844 7.764300 32 H 6.732513 7.888359 6.999158 8.828259 7.084296 33 H 5.726786 7.628272 7.211460 11.266654 8.067326 34 H 2.451106 4.200381 3.185384 7.108880 3.792866 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826415 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181800 5.880666 4.631872 2.674021 3.406832 40 H 3.774986 4.030338 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280209 9.778168 6.913799 42 H 7.638218 10.049854 9.628576 13.940962 10.620976 43 H 6.510788 8.766358 8.659655 13.628460 9.868001 44 H 3.388298 5.143699 5.011401 9.887128 6.131575 45 H 2.546025 3.913077 3.528333 8.131799 4.476683 46 H 2.764294 4.797989 4.187318 8.566611 5.081693 47 H 2.690424 4.481703 4.391624 9.421615 5.574946 48 H 3.434131 5.704594 5.400961 10.235584 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037584 9.080591 9.038035 7.930075 6.717736 27 C 8.707716 9.617742 9.376167 8.155218 7.068203 28 C 10.090585 11.001331 10.736289 9.493959 8.430769 29 C 10.847240 11.857687 11.719390 10.532009 9.387530 30 C 10.325612 11.435605 11.459813 10.366941 9.134068 31 C 8.970759 10.104153 10.188847 9.147720 7.883564 32 H 7.856325 8.302369 8.032862 7.270428 6.765279 33 H 9.090384 10.050039 10.099613 9.188420 8.134030 34 H 5.120937 6.012336 5.856928 4.738846 3.549845 35 H 6.800442 8.070155 8.399507 7.541865 6.166786 36 H 2.929415 4.249299 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143869 1.084241 41 H 8.262528 9.057896 8.684979 7.412184 6.426468 42 H 11.924940 12.924533 12.757693 11.549922 10.427127 43 H 11.052788 12.215027 12.322642 11.275980 10.010511 44 H 7.097328 8.255498 8.567668 7.788507 6.551807 45 H 5.418668 6.521375 6.821671 6.100878 4.908260 46 H 6.437717 7.422974 7.300832 6.143223 4.914338 47 H 6.771953 7.925529 8.078729 7.113221 5.803298 48 H 7.827888 8.929391 8.929058 7.816109 6.534949 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649027 5.638961 6.474509 7.246087 7.254669 33 H 3.121897 3.604837 4.014657 4.035530 3.598858 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295111 8.312034 9.598532 10.022268 9.203339 37 H 8.338199 9.149153 10.518436 11.160970 10.515003 38 H 10.059362 10.641789 12.027379 12.854182 12.386062 39 H 8.155179 8.195980 9.481326 10.612276 10.588819 40 H 5.897016 6.131506 7.471963 8.478068 8.316535 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974614 4.910840 4.965854 4.034610 45 H 3.459108 4.487518 5.711463 6.131350 5.425713 46 H 3.320588 3.653295 4.737913 5.443989 5.226286 47 H 4.006246 4.726045 5.640878 5.962962 5.409416 48 H 2.663619 3.188237 3.928230 4.239073 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506814 0.000000 33 H 3.109047 4.159219 0.000000 34 H 4.433170 4.951915 4.910500 0.000000 35 H 2.824018 7.117039 4.795809 3.492953 0.000000 36 H 7.843565 8.688674 8.556259 5.241774 5.201964 37 H 9.137462 8.315034 9.275383 5.649684 6.813017 38 H 11.038927 9.057719 10.895985 7.036234 8.940047 39 H 9.446167 7.324278 9.455427 5.024267 8.080826 40 H 7.124833 6.403597 7.536373 2.762106 5.623172 41 H 3.368415 5.283109 4.149046 3.165933 4.518271 42 H 3.389596 8.032552 4.802518 6.928985 6.056086 43 H 2.135099 8.047858 4.126004 6.554353 4.566534 44 H 2.794037 5.150832 2.702167 3.633597 2.572183 45 H 4.099028 4.582083 3.798090 2.546473 3.019070 46 H 4.247933 7.379906 6.214293 2.662284 3.061599 47 H 4.429264 8.570763 6.827307 3.900319 2.516912 48 H 3.068388 7.874455 5.718106 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309173 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956860 2.475171 0.000000 41 H 8.213064 8.815011 10.103610 7.350928 5.444955 42 H 11.085362 12.244280 13.926214 11.589064 9.497634 43 H 9.711221 11.158549 13.134038 11.550463 9.235059 44 H 6.035330 7.109058 9.065062 8.302775 6.104996 45 H 4.819063 5.519132 7.341684 6.673130 4.592463 46 H 5.809595 6.874470 8.449170 6.369738 4.033451 47 H 5.372399 6.959702 8.856055 7.531676 5.145062 48 H 6.701140 8.108014 9.919670 8.081804 5.695761 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965281 4.514079 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492372 6.400433 6.061853 4.762901 4.395575 47 H 4.894385 6.878345 5.989841 4.918712 4.817702 48 H 3.550517 5.137169 4.551641 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211858318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000038 0.000007 -0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2602 2510. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 -0.000001105 -0.000000751 2 9 -0.000000113 -0.000000175 -0.000000184 3 9 0.000000912 0.000001394 0.000000588 4 8 0.000000246 0.000000493 -0.000000034 5 7 -0.000000776 0.000000333 0.000000778 6 7 -0.000000681 0.000000130 0.000000476 7 7 -0.000000762 0.000000628 0.000001036 8 7 -0.000000005 -0.000000317 -0.000000595 9 7 -0.000000360 -0.000000100 -0.000000002 10 6 -0.000001055 0.000001004 0.000001247 11 6 -0.000000631 0.000000410 0.000000783 12 6 -0.000000356 0.000000056 0.000000259 13 6 0.000000109 0.000000031 0.000000036 14 6 0.000000278 -0.000000371 -0.000000376 15 6 0.000000770 -0.000000152 -0.000000563 16 6 0.000000233 -0.000000518 -0.000000299 17 6 -0.000000347 -0.000000988 -0.000000726 18 6 -0.000000035 -0.000000645 -0.000000587 19 6 -0.000000179 -0.000000098 -0.000000022 20 6 -0.000000102 -0.000000568 -0.000000334 21 6 -0.000000359 -0.000000860 -0.000000332 22 6 -0.000000419 -0.000000744 -0.000000381 23 6 -0.000000215 -0.000000365 -0.000000052 24 6 0.000000093 -0.000000038 0.000000051 25 6 0.000000100 -0.000000123 -0.000000276 26 6 0.000000359 0.000000309 0.000000121 27 6 0.000000465 0.000000771 0.000000390 28 6 0.000000745 0.000000999 0.000000290 29 6 0.000000618 0.000000798 0.000000341 30 6 0.000000351 0.000000413 0.000000168 31 6 0.000000335 0.000000182 -0.000000075 32 1 -0.000001033 0.000000846 0.000001272 33 1 -0.000000656 0.000000448 0.000000735 34 1 0.000000112 0.000000133 0.000000122 35 1 0.000000188 -0.000000475 -0.000000447 36 1 -0.000000427 -0.000001348 -0.000000822 37 1 -0.000000635 -0.000001152 -0.000000558 38 1 -0.000000664 -0.000000935 -0.000000397 39 1 0.000000276 0.000000280 0.000000050 40 1 0.000000333 0.000000062 -0.000000119 41 1 0.000000609 0.000000882 0.000000404 42 1 0.000000769 0.000001012 0.000000375 43 1 0.000000309 0.000000271 0.000000030 44 1 -0.000000535 -0.000000257 0.000000186 45 1 -0.000000531 -0.000000241 0.000000088 46 1 0.000000910 0.000000092 -0.000000488 47 1 0.000000944 -0.000000407 -0.000000876 48 1 0.000000938 0.000000003 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001394 RMS 0.000000564 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 0.000000052 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= 5.32D-11 DEPred=-2.44D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.08581254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 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2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 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0.00000 0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 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0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 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 0.000023 0.000004 NO Predicted change in Energy=-1.210469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972963 6.685676 2 9 0 -2.018489 10.802733 2.800188 3 9 0 2.366571 9.395206 -0.054846 4 8 0 1.083372 8.432577 4.455566 5 7 0 1.115339 11.190447 5.099049 6 7 0 2.097022 10.918149 5.982099 7 7 0 2.730068 12.575627 4.579122 8 7 0 -0.484685 7.382128 6.489051 9 7 0 3.758518 4.215876 11.982158 10 6 0 3.039221 11.773527 5.629290 11 6 0 1.511163 12.175276 4.271191 12 6 0 -0.112702 10.433349 5.106643 13 6 0 -0.057034 9.194296 4.172752 14 6 0 -1.349043 8.335060 4.371642 15 6 0 -1.352186 7.108873 3.451828 16 6 0 -1.469128 7.889816 5.802134 17 6 0 -2.181899 7.279898 8.045555 18 6 0 -0.861543 7.036549 7.767932 19 6 0 2.977806 4.698298 11.269391 20 6 0 0.125555 6.445501 8.681326 21 6 0 -0.111916 6.374149 10.061044 22 6 0 0.817367 5.800545 10.912226 23 6 0 2.015285 5.290119 10.393831 24 6 0 2.267879 5.364760 9.018333 25 6 0 1.329341 5.937681 8.175095 26 6 0 0.056484 9.651384 2.723855 27 6 0 1.173927 9.306742 1.963452 28 6 0 1.281478 9.742295 0.651785 29 6 0 0.308409 10.522348 0.047121 30 6 0 -0.810994 10.873871 0.793771 31 6 0 -0.916156 10.437340 2.103753 32 1 0 3.982975 11.823849 6.155264 33 1 0 0.886159 12.564613 3.479428 34 1 0 0.931534 8.013624 5.323170 35 1 0 -2.212462 8.963238 4.133953 36 1 0 -2.731952 7.071851 8.951963 37 1 0 -1.024049 6.787040 10.479753 38 1 0 0.627613 5.751949 11.979088 39 1 0 3.196232 4.971229 8.618318 40 1 0 1.519974 5.990409 7.109048 41 1 0 1.954607 8.701574 2.407152 42 1 0 0.428276 10.844586 -0.981051 43 1 0 -1.604693 11.481729 0.373489 44 1 0 -0.937375 11.088961 4.820665 45 1 0 -0.265806 10.108335 6.137468 46 1 0 -0.463420 6.500624 3.634178 47 1 0 -2.239530 6.496792 3.633185 48 1 0 -1.354697 7.415222 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430698 3.905889 5.599206 2.832125 0.000000 6 N 5.895812 5.203394 6.231912 3.088018 1.348193 7 N 7.617034 5.371830 5.632129 4.460015 2.190068 8 N 2.554162 5.259354 7.416517 2.774402 4.358379 9 N 9.345096 12.691300 13.177726 9.032528 10.149297 10 C 7.181382 5.875942 6.198247 4.045358 2.079052 11 C 6.595179 4.062779 5.212976 3.771577 1.346074 12 C 4.082167 3.014665 5.819408 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714190 3.809619 5.599396 2.948156 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250643 17 C 1.714008 6.320676 9.527833 4.987854 5.903055 18 C 2.541483 6.340438 8.785206 4.086975 5.318446 19 C 8.186118 11.573871 12.274889 7.997620 9.148218 20 C 3.980877 7.626938 9.489131 4.766858 6.027179 21 C 4.697981 8.715928 10.844396 6.089928 7.023124 22 C 6.071661 9.943295 11.644668 6.977593 7.933022 23 C 6.761599 10.213895 11.231651 6.782809 7.978626 24 C 6.292323 9.306441 9.928586 5.624358 7.115319 25 C 4.977394 7.985382 8.986783 4.485522 6.090928 26 C 5.255762 2.374225 3.622611 2.353468 3.021827 27 C 6.417354 3.623484 2.346008 2.642536 3.658380 28 C 7.585750 4.077983 1.340607 4.027822 4.680054 29 C 7.827126 3.615584 2.348804 4.939847 5.159406 30 C 6.910549 2.342822 3.606040 4.791376 4.727198 31 C 5.590326 1.354131 4.064713 3.680789 3.696748 32 H 7.958660 6.951028 6.861235 4.774662 3.120917 33 H 6.794844 3.464472 4.972711 4.250348 2.136359 34 H 4.125040 4.779874 5.735081 0.975353 3.190018 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229996 10.607334 6.051930 6.827109 37 H 4.422243 8.722983 11.369988 6.590892 7.274541 38 H 6.770291 10.805762 12.693025 7.999804 8.783511 39 H 7.118048 9.749379 9.771575 5.811507 7.442717 40 H 4.918929 7.365151 7.976888 3.632599 5.589652 41 H 6.558010 4.511634 2.590806 2.242189 3.761007 42 H 8.861004 4.504017 2.591438 5.983623 6.128564 43 H 7.348253 2.553650 4.506439 5.760761 5.460251 44 H 4.157634 2.309343 6.128252 3.357542 2.073989 45 H 3.482615 3.832953 6.766294 2.730795 2.038834 46 H 4.209657 4.649937 5.476893 2.607621 5.160694 47 H 3.466760 4.391341 6.574082 3.932589 5.952672 48 H 4.608266 3.474724 4.879406 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407454 6.399601 0.000000 9 N 9.147773 11.213746 7.629165 0.000000 10 C 1.320563 1.357126 5.695743 9.899213 0.000000 11 C 2.202454 1.319406 5.645934 11.307593 2.083457 12 C 2.425764 3.598468 3.370366 10.045697 3.464658 13 C 3.299298 4.400736 2.971881 10.016483 4.284943 14 C 4.597965 5.887665 2.477623 10.048623 5.715032 15 C 5.727991 6.915272 3.170480 10.356411 6.766446 16 C 4.681945 6.409823 1.303353 8.889253 5.953008 17 C 5.983634 8.011761 2.305145 7.757166 7.300078 18 C 5.197030 7.331409 1.377311 6.860092 6.498363 19 C 8.210833 10.337958 6.484091 1.162016 9.048391 20 C 5.583644 7.822404 2.460840 5.391210 6.796487 21 C 6.493468 8.751381 3.730163 4.830019 7.663119 22 C 7.220355 9.469337 4.874548 3.508034 8.277836 23 C 7.151557 9.348816 5.086616 2.591456 8.110726 24 C 6.331512 8.480378 4.247782 3.510868 7.290602 25 C 5.495783 7.678241 2.867031 4.833140 6.592566 26 C 4.047795 4.375074 4.429343 11.356319 4.673517 27 C 4.426993 4.466421 5.190007 11.531327 4.796115 28 C 5.519057 5.054717 6.539372 12.847349 5.656069 29 C 6.211260 5.533482 7.210300 13.932693 6.339036 30 C 5.947879 5.455638 6.688420 13.798165 6.246261 31 C 4.934773 4.898436 5.362025 12.575455 5.464413 32 H 2.099310 2.149225 6.308747 9.585632 1.081598 33 H 3.231160 2.146963 6.147779 12.257581 3.143788 34 H 3.198252 4.959859 1.940036 8.170487 4.321218 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850772 8.902075 3.348495 7.711348 8.151831 37 H 6.858282 9.078468 4.070719 5.633920 8.056192 38 H 8.050631 10.283112 5.833970 3.487420 9.077180 39 H 6.597255 8.623183 4.888288 3.493157 7.431703 40 H 5.087791 7.157510 2.517922 5.648651 6.159728 41 H 4.208769 4.508557 4.934874 10.726431 4.582080 42 H 7.160697 6.261811 8.283992 14.935699 7.167745 43 H 6.743651 6.137925 7.447230 14.707748 7.019582 44 H 3.253562 3.964676 4.090116 10.980787 4.115315 45 H 2.502578 4.182253 2.757484 9.223701 3.735548 46 H 5.619886 6.927983 2.987942 9.629829 6.637203 47 H 6.623555 7.908473 3.466882 10.530171 7.726162 48 H 6.082407 6.931892 4.177894 11.320041 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789377 2.543931 1.564330 0.000000 15 C 5.876952 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200643 4.781530 4.814413 3.912116 4.671188 18 C 6.653078 4.379666 4.269477 3.668593 4.344504 19 C 10.345580 8.967804 8.932331 8.917769 9.256024 20 C 7.362032 5.360788 5.283602 4.931353 5.474616 21 C 8.355229 6.404935 6.529029 6.143692 6.764600 22 C 9.231570 7.485498 7.596225 7.341412 7.878846 23 C 9.227472 7.676945 7.631443 7.540366 7.927113 24 C 8.336133 6.830745 6.599260 6.595191 6.865331 25 C 7.360783 5.630801 5.342877 5.233300 5.556215 26 C 3.298542 2.513518 1.523521 2.534446 2.996441 27 C 3.697010 3.578311 2.531584 3.620625 3.664306 28 C 4.367179 4.718798 3.806458 4.768363 4.659543 29 C 4.692713 5.077796 4.349494 5.121802 5.099158 30 C 4.379329 4.391189 3.847979 4.419980 4.640407 31 C 3.689186 3.108521 2.562031 3.122545 3.617474 32 H 3.127792 4.450580 5.212157 6.616901 7.616003 33 H 1.081251 2.861440 3.567821 4.866342 5.897122 34 H 4.331510 2.644311 1.922164 2.491938 3.088020 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121490 5.739915 5.873739 4.948482 5.670679 37 H 8.602711 6.557167 6.819697 6.309597 7.042938 38 H 10.072312 8.348297 8.559053 8.273625 8.858612 39 H 8.581099 7.288049 6.941260 7.071714 7.207651 40 H 6.804857 5.139549 4.623168 4.606738 4.782835 41 H 3.967102 3.815765 2.721547 3.861044 3.816140 42 H 5.525344 6.125503 5.433292 6.173160 6.064323 43 H 5.038021 5.072267 4.697020 5.094321 5.353672 44 H 2.734472 1.091648 2.187360 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726912 4.170090 46 H 6.042056 4.213962 2.776883 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861899 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451532 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423041 25 C 4.156104 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241378 5.755246 10.300163 6.765642 27 C 4.871232 7.236134 6.556593 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876573 8.756628 29 C 6.573434 8.982764 8.551637 12.922251 9.550057 30 C 5.866978 8.208800 7.960310 12.737006 9.094015 31 C 4.524785 6.846645 6.606912 11.493844 7.764303 32 H 6.732514 7.888369 6.999164 8.828258 7.084300 33 H 5.726785 7.628283 7.211464 11.266651 8.067328 34 H 2.451104 4.200381 3.185383 7.108879 3.792865 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826421 2.740228 2.728120 4.582708 2.161615 38 H 6.864514 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880672 4.631872 2.674021 3.406832 40 H 3.774983 4.030346 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280205 9.778161 6.913794 42 H 7.638220 10.049857 9.628576 13.940957 10.620975 43 H 6.510791 8.766365 8.659659 13.628460 9.868004 44 H 3.388299 5.143706 5.011404 9.887126 6.131577 45 H 2.546028 3.913088 3.528340 8.131798 4.476687 46 H 2.764296 4.797987 4.187319 8.566615 5.081695 47 H 2.690423 4.481694 4.391619 9.421614 5.574942 48 H 3.434131 5.704590 5.400960 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037597 9.080601 9.038034 7.930061 6.717721 27 C 8.707726 9.617749 9.376163 8.155201 7.068185 28 C 10.090595 11.001338 10.736284 9.493942 8.430752 29 C 10.847252 11.857696 11.719387 10.531993 9.387515 30 C 10.325626 11.435617 11.459812 10.366928 9.134055 31 C 8.970774 10.104165 10.188847 9.147708 7.883551 32 H 7.856366 8.302406 8.032862 7.270389 6.765240 33 H 9.090416 10.050066 10.099611 9.188390 8.133999 34 H 5.120949 6.012346 5.856928 4.738833 3.549827 35 H 6.800447 8.070159 8.399507 7.541861 6.166781 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262535 9.057900 8.684972 7.412165 6.426448 42 H 11.924951 12.924541 12.757689 11.549906 10.427111 43 H 11.052804 12.215040 12.322643 11.275968 10.010499 44 H 7.097352 8.255517 8.567668 7.788488 6.551785 45 H 5.418696 6.521397 6.821671 6.100856 4.908235 46 H 6.437713 7.422971 7.300836 6.143233 4.914349 47 H 6.771938 7.925516 8.078728 7.113231 5.803309 48 H 7.827886 8.929389 8.929060 7.816116 6.534956 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649027 5.638960 6.474506 7.246085 7.254668 33 H 3.121883 3.604818 4.014638 4.035513 3.598845 34 H 3.194433 3.608131 4.993255 5.875259 5.633194 35 H 2.758630 4.036917 4.994001 5.048545 4.095296 36 H 7.295114 8.312034 9.598533 10.022271 9.203344 37 H 8.338224 9.149174 10.518458 11.160994 10.515030 38 H 10.059380 10.641803 12.027393 12.854199 12.386081 39 H 8.155155 8.195952 9.481297 10.612250 10.588795 40 H 5.896987 6.131474 7.471932 8.478040 8.316510 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974615 4.910843 4.965858 4.034615 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320583 3.653290 4.737908 5.443984 5.226281 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188242 3.928235 4.239075 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506815 0.000000 33 H 3.109037 4.159219 0.000000 34 H 4.433170 4.951918 4.910493 0.000000 35 H 2.824021 7.117039 4.795806 3.492951 0.000000 36 H 7.843571 8.688686 8.556272 5.241775 5.201964 37 H 9.137489 8.315104 9.275441 5.649705 6.813028 38 H 11.038947 9.057779 10.896029 7.036248 8.940053 39 H 9.446145 7.324207 9.455374 5.024244 8.080819 40 H 7.124808 6.403523 7.536313 2.762068 5.623164 41 H 3.368415 5.283108 4.149027 3.165930 4.518272 42 H 3.389596 8.032549 4.802501 6.928983 6.056091 43 H 2.135099 8.047858 4.125995 6.554352 4.566538 44 H 2.794042 5.150831 2.702173 3.633597 2.572182 45 H 4.099031 4.582080 3.798092 2.546472 3.019071 46 H 4.247929 7.379907 6.214279 2.662284 3.061599 47 H 4.429266 8.570764 6.827300 3.900317 2.516915 48 H 3.068386 7.874460 5.718096 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309155 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298198 4.957104 4.301407 0.000000 40 H 4.758647 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815029 10.103621 7.350897 5.444919 42 H 11.085365 12.244303 13.926230 11.589037 9.497607 43 H 9.711228 11.158577 13.134059 11.550441 9.235036 44 H 6.035338 7.109101 9.065092 8.302741 6.104956 45 H 4.819075 5.519182 7.341717 6.673093 4.592416 46 H 5.809592 6.874463 8.449165 6.369753 4.033471 47 H 5.372389 6.959679 8.856037 7.531693 5.145086 48 H 6.701135 8.108009 9.919666 8.081814 5.695773 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965285 4.514085 0.000000 45 H 4.563384 7.190072 6.074726 1.773867 0.000000 46 H 3.492367 6.400427 6.061848 4.762900 4.395576 47 H 4.894386 6.878348 5.989845 4.918713 4.817703 48 H 3.550523 5.137171 4.551638 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213005919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000023 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1288. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3007 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2657 128. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000120 -0.000001007 -0.000000849 2 9 0.000000055 -0.000000252 -0.000000141 3 9 0.000000982 0.000001366 0.000000543 4 8 0.000000246 0.000000255 0.000000274 5 7 -0.000000519 0.000000190 0.000000383 6 7 -0.000000784 0.000000603 0.000000956 7 7 -0.000000947 0.000000806 0.000001161 8 7 0.000000100 -0.000000412 -0.000000142 9 7 -0.000000166 -0.000000107 0.000000135 10 6 -0.000000743 0.000000476 0.000000986 11 6 -0.000000823 0.000000606 0.000000869 12 6 -0.000000480 -0.000000171 0.000000119 13 6 0.000000064 0.000000136 0.000000012 14 6 0.000000289 -0.000000204 -0.000000393 15 6 0.000000823 -0.000000135 -0.000000579 16 6 -0.000000015 -0.000000537 -0.000000621 17 6 -0.000000067 -0.000001110 -0.000000758 18 6 -0.000000103 -0.000000721 -0.000000367 19 6 -0.000000260 -0.000000257 -0.000000014 20 6 -0.000000164 -0.000000527 -0.000000421 21 6 -0.000000450 -0.000000786 -0.000000535 22 6 -0.000000464 -0.000000677 -0.000000255 23 6 -0.000000196 -0.000000273 -0.000000225 24 6 0.000000037 -0.000000026 -0.000000189 25 6 0.000000088 -0.000000177 -0.000000091 26 6 0.000000235 0.000000366 0.000000095 27 6 0.000000591 0.000000746 0.000000245 28 6 0.000000682 0.000000972 0.000000478 29 6 0.000000644 0.000000839 0.000000253 30 6 0.000000373 0.000000419 0.000000096 31 6 0.000000085 0.000000195 0.000000128 32 1 -0.000000999 0.000000861 0.000001295 33 1 -0.000000627 0.000000450 0.000000755 34 1 0.000000196 0.000000212 -0.000000002 35 1 0.000000157 -0.000000462 -0.000000501 36 1 -0.000000329 -0.000001344 -0.000000890 37 1 -0.000000603 -0.000001104 -0.000000547 38 1 -0.000000653 -0.000000909 -0.000000327 39 1 0.000000245 0.000000260 0.000000085 40 1 0.000000302 0.000000049 -0.000000129 41 1 0.000000596 0.000000908 0.000000347 42 1 0.000000759 0.000001014 0.000000367 43 1 0.000000301 0.000000267 0.000000046 44 1 -0.000000546 -0.000000226 0.000000078 45 1 -0.000000578 -0.000000277 0.000000124 46 1 0.000000927 0.000000055 -0.000000479 47 1 0.000000911 -0.000000392 -0.000000849 48 1 0.000000950 0.000000037 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001366 RMS 0.000000561 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 0.000000047 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= -6.96D-11 DEPred=-1.21D-11 R= 5.75D+00 Trust test= 5.75D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.57157392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00517 D11 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13879 D12 -3.10432 0.00000 0.00000 -0.00000 -0.00000 -3.10432 D13 0.04525 -0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58356 -0.00000 0.00000 0.00001 0.00001 -1.58356 D15 2.55361 -0.00000 0.00000 0.00001 0.00001 2.55361 D16 0.51160 -0.00000 0.00000 0.00001 0.00001 0.51161 D17 1.51154 0.00000 0.00000 0.00001 0.00001 1.51155 D18 -0.63447 0.00000 0.00000 0.00001 0.00001 -0.63446 D19 -2.67648 0.00000 0.00000 0.00001 0.00001 -2.67647 D20 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D21 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D24 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00415 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01294 -0.00000 0.00000 0.00000 0.00000 0.01294 D29 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D30 0.90108 0.00000 0.00000 -0.00000 -0.00000 0.90108 D31 3.01985 0.00000 0.00000 -0.00000 -0.00000 3.01984 D32 -1.15020 -0.00000 0.00000 -0.00000 -0.00000 -1.15020 D33 3.03379 0.00000 0.00000 -0.00000 -0.00000 3.03379 D34 -1.13063 0.00000 0.00000 -0.00000 -0.00000 -1.13063 D35 0.98251 -0.00000 0.00000 -0.00000 -0.00000 0.98251 D36 -1.16052 0.00000 0.00000 -0.00000 -0.00000 -1.16052 D37 0.95825 -0.00000 0.00000 -0.00000 -0.00000 0.95824 D38 3.07139 -0.00000 0.00000 -0.00000 -0.00000 3.07139 D39 -1.04338 -0.00000 0.00000 0.00000 0.00000 -1.04338 D40 1.08499 0.00000 0.00000 0.00000 0.00000 1.08499 D41 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13419 D42 3.12512 -0.00000 0.00000 0.00000 0.00000 3.12512 D43 -1.02970 0.00000 0.00000 0.00000 0.00000 -1.02970 D44 1.03431 -0.00000 0.00000 0.00000 0.00000 1.03431 D45 1.01971 0.00000 0.00000 0.00000 0.00000 1.01971 D46 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D47 -1.07110 0.00000 0.00000 0.00000 0.00000 -1.07110 D48 -0.01880 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-3.14063 D85 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D87 -3.11563 0.00000 0.00000 0.00000 0.00000 -3.11563 D88 0.01631 0.00000 0.00000 0.00000 0.00000 0.01631 D89 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D91 0.00856 0.00000 0.00000 0.00000 0.00000 0.00856 D92 -3.12994 0.00000 0.00000 0.00000 0.00000 -3.12994 D93 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D94 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D95 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D96 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D97 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00430 0.00000 0.00000 -0.00000 -0.00000 0.00430 D101 -3.12461 0.00000 0.00000 -0.00000 -0.00000 -3.12462 D102 0.01295 0.00000 0.00000 -0.00000 -0.00000 0.01295 D103 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 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 0.000023 0.000004 NO Predicted change in Energy=-1.143776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972963 6.685672 2 9 0 -2.018490 10.802727 2.800189 3 9 0 2.366574 9.395218 -0.054848 4 8 0 1.083377 8.432578 4.455565 5 7 0 1.115333 11.190448 5.099054 6 7 0 2.097016 10.918149 5.982102 7 7 0 2.730054 12.575641 4.579137 8 7 0 -0.484682 7.382122 6.489046 9 7 0 3.758513 4.215871 11.982160 10 6 0 3.039213 11.773533 5.629297 11 6 0 1.511150 12.175288 4.271205 12 6 0 -0.112706 10.433345 5.106643 13 6 0 -0.057032 9.194294 4.172750 14 6 0 -1.349038 8.335054 4.371637 15 6 0 -1.352174 7.108866 3.451823 16 6 0 -1.469125 7.889809 5.802129 17 6 0 -2.181895 7.279901 8.045553 18 6 0 -0.861540 7.036548 7.767929 19 6 0 2.977802 4.698293 11.269392 20 6 0 0.125556 6.445500 8.681324 21 6 0 -0.111898 6.374188 10.061047 22 6 0 0.817384 5.800583 10.912230 23 6 0 2.015283 5.290116 10.393831 24 6 0 2.267860 5.364717 9.018328 25 6 0 1.329323 5.937639 8.175089 26 6 0 0.056486 9.651384 2.723854 27 6 0 1.173930 9.306747 1.963451 28 6 0 1.281480 9.742303 0.651785 29 6 0 0.308408 10.522354 0.047122 30 6 0 -0.810996 10.873872 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982967 11.823855 6.155271 33 1 0 0.886143 12.564628 3.479445 34 1 0 0.931539 8.013624 5.323168 35 1 0 -2.212459 8.963228 4.133946 36 1 0 -2.731947 7.071855 8.951961 37 1 0 -1.024014 6.787113 10.479758 38 1 0 0.627644 5.752019 11.979096 39 1 0 3.196197 4.971154 8.618310 40 1 0 1.519942 5.990338 7.109038 41 1 0 1.954613 8.701581 2.407149 42 1 0 0.428274 10.844594 -0.981050 43 1 0 -1.604697 11.481728 0.373491 44 1 0 -0.937379 11.088955 4.820662 45 1 0 -0.265813 10.108329 6.137467 46 1 0 -0.463409 6.500619 3.634178 47 1 0 -2.239519 6.496784 3.633176 48 1 0 -1.354680 7.415215 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430688 3.905886 5.599210 2.832127 0.000000 6 N 5.895803 5.203391 6.231913 3.088016 1.348193 7 N 7.617023 5.371829 5.632142 4.460021 2.190068 8 N 2.554162 5.259351 7.416520 2.774403 4.358380 9 N 9.345095 12.691298 13.177735 9.032531 10.149300 10 C 7.181372 5.875940 6.198251 4.045358 2.079053 11 C 6.595168 4.062778 5.212990 3.771585 1.346074 12 C 4.082157 3.014662 5.819409 2.420245 1.442685 13 C 4.030379 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714196 3.809621 5.599396 2.948155 5.045915 16 C 1.736538 4.218831 7.161216 2.936510 4.250641 17 C 1.714008 6.320668 9.527834 4.987852 5.903045 18 C 2.541483 6.340432 8.785208 4.086974 5.318440 19 C 8.186117 11.573869 12.274897 7.997623 9.148220 20 C 3.980877 7.626933 9.489135 4.766858 6.027176 21 C 4.697982 8.715911 10.844388 6.089916 7.023092 22 C 6.071661 9.943281 11.644663 6.977584 7.932996 23 C 6.761598 10.213892 11.231658 6.782811 7.978627 24 C 6.292321 9.306449 9.928605 5.624374 7.115348 25 C 4.977391 7.985392 8.986801 4.485540 6.090959 26 C 5.255758 2.374225 3.622611 2.353469 3.021828 27 C 6.417352 3.623484 2.346008 2.642538 3.658383 28 C 7.585747 4.077983 1.340607 4.027824 4.680056 29 C 7.827121 3.615584 2.348804 4.939849 5.159408 30 C 6.910543 2.342822 3.606040 4.791377 4.727199 31 C 5.590319 1.354131 4.064713 3.680789 3.696748 32 H 7.958651 6.951026 6.861237 4.774660 3.120918 33 H 6.794832 3.464473 4.972732 4.250358 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190018 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827098 37 H 4.422244 8.722953 11.369970 6.590869 7.274486 38 H 6.770292 10.805740 12.693013 7.999788 8.783470 39 H 7.118045 9.749397 9.771606 5.811533 7.442767 40 H 4.918925 7.365172 7.976919 3.632636 5.589712 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860999 4.504018 2.591438 5.983624 6.128566 43 H 7.348246 2.553650 4.506439 5.760762 5.460251 44 H 4.157624 2.309337 6.128250 3.357542 2.073989 45 H 3.482603 3.832948 6.766295 2.730796 2.038835 46 H 4.209660 4.649941 5.476898 2.607621 5.160696 47 H 3.466769 4.391340 6.574080 3.932589 5.952672 48 H 4.608272 3.474729 4.879400 3.345547 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407454 6.399603 0.000000 9 N 9.147776 11.213752 7.629164 0.000000 10 C 1.320563 1.357126 5.695744 9.899218 0.000000 11 C 2.202454 1.319406 5.645937 11.307599 2.083457 12 C 2.425765 3.598468 3.370367 10.045699 3.464658 13 C 3.299296 4.400739 2.971882 10.016485 4.284942 14 C 4.597964 5.887667 2.477623 10.048623 5.715032 15 C 5.727989 6.915276 3.170478 10.356408 6.766445 16 C 4.681944 6.409823 1.303353 8.889253 5.953006 17 C 5.983624 8.011750 2.305145 7.757165 7.300068 18 C 5.197025 7.331405 1.377311 6.860092 6.498358 19 C 8.210836 10.337964 6.484091 1.162016 9.048396 20 C 5.583641 7.822402 2.460840 5.391210 6.796484 21 C 6.493433 8.751345 3.730159 4.830020 7.663082 22 C 7.220326 9.469307 4.874546 3.508034 8.277804 23 C 7.151559 9.348820 5.086615 2.591456 8.110728 24 C 6.331545 8.480416 4.247785 3.510868 7.290641 25 C 5.495819 7.678280 2.867034 4.833140 6.592604 26 C 4.047794 4.375079 4.429344 11.356322 4.673518 27 C 4.426993 4.466431 5.190009 11.531333 4.796117 28 C 5.519058 5.054727 6.539373 12.847356 5.656071 29 C 6.211261 5.533490 7.210301 13.932698 6.339039 30 C 5.947879 5.455643 6.688419 13.798168 6.246262 31 C 4.934772 4.898440 5.362025 12.575456 5.464413 32 H 2.099310 2.149225 6.308747 9.585637 1.081598 33 H 3.231160 2.146963 6.147783 12.257586 3.143788 34 H 3.198249 4.959862 1.940038 8.170489 4.321217 35 H 5.080253 6.138091 3.321387 10.944605 6.141168 36 H 6.850761 8.902062 3.348495 7.711344 8.151819 37 H 6.858221 9.078403 4.070712 5.633921 8.056126 38 H 8.050584 10.283061 5.833966 3.487421 9.077128 39 H 6.597314 8.623249 4.888292 3.493156 7.431770 40 H 5.087860 7.157581 2.517929 5.648651 6.159801 41 H 4.208770 4.508568 4.934877 10.726439 4.582083 42 H 7.160698 6.261820 8.283993 14.935705 7.167748 43 H 6.743650 6.137929 7.447229 14.707750 7.019582 44 H 3.253563 3.964674 4.090117 10.980790 4.115315 45 H 2.502581 4.182253 2.757485 9.223703 3.735550 46 H 5.619884 6.927990 2.987938 9.629824 6.637204 47 H 6.623553 7.908476 3.466882 10.530171 7.726162 48 H 6.082402 6.931894 4.177892 11.320037 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789380 2.543930 1.564330 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200632 4.781521 4.814410 3.912116 4.671192 18 C 6.653074 4.379661 4.269475 3.668593 4.344505 19 C 10.345585 8.967806 8.932333 8.917769 9.256021 20 C 7.362030 5.360786 5.283601 4.931353 5.474616 21 C 8.355196 6.404910 6.529016 6.143687 6.764604 22 C 9.231543 7.485479 7.596214 7.341409 7.878849 23 C 9.227474 7.676946 7.631444 7.540366 7.927111 24 C 8.336166 6.830766 6.599273 6.595194 6.865324 25 C 7.360817 5.630824 5.342892 5.233303 5.556207 26 C 3.298550 2.513518 1.523521 2.534445 2.996441 27 C 3.697022 3.578312 2.531584 3.620624 3.664306 28 C 4.367192 4.718798 3.806458 4.768362 4.659542 29 C 4.692723 5.077796 4.349494 5.121800 5.099159 30 C 4.379336 4.391188 3.847978 4.419978 4.640407 31 C 3.689191 3.108519 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212156 6.616900 7.616001 33 H 1.081251 2.861439 3.567829 4.866348 5.897131 34 H 4.331515 2.644311 1.922165 2.491939 3.088019 35 H 4.919495 2.741596 2.168124 1.093890 2.155003 36 H 8.121476 5.739905 5.873736 4.948482 5.670684 37 H 8.602652 6.557123 6.819672 6.309588 7.042945 38 H 10.072267 8.348266 8.559035 8.273620 8.858617 39 H 8.581157 7.288085 6.941284 7.071720 7.207640 40 H 6.804922 5.139595 4.623199 4.606745 4.782821 41 H 3.967115 3.815767 2.721549 3.861044 3.816139 42 H 5.525355 6.125503 5.433292 6.173158 6.064323 43 H 5.038026 5.072265 4.697019 5.094319 5.353673 44 H 2.734469 1.091648 2.187360 2.820472 4.229288 45 H 3.303460 1.091639 2.176962 2.726910 4.170089 46 H 6.042065 4.213963 2.776885 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300166 6.765642 27 C 4.871232 7.236134 6.556594 10.540035 7.376696 28 C 6.125651 8.527965 7.909056 11.876579 8.756630 29 C 6.573432 8.982761 8.551636 12.922255 9.550058 30 C 5.866976 8.208795 7.960307 12.737008 9.094014 31 C 4.524782 6.846640 6.606909 11.493845 7.764301 32 H 6.732513 7.888359 6.999159 8.828263 7.084297 33 H 5.726786 7.628272 7.211460 11.266656 8.067327 34 H 2.451106 4.200381 3.185384 7.108881 3.792866 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826415 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069585 4.647754 2.671565 3.407097 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280208 9.778168 6.913799 42 H 7.638218 10.049854 9.628575 13.940962 10.620976 43 H 6.510788 8.766358 8.659655 13.628460 9.868001 44 H 3.388298 5.143698 5.011401 9.887129 6.131575 45 H 2.546025 3.913077 3.528334 8.131801 4.476684 46 H 2.764294 4.797989 4.187318 8.566610 5.081692 47 H 2.690424 4.481703 4.391624 9.421614 5.574945 48 H 3.434131 5.704594 5.400960 10.235584 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037584 9.080591 9.038036 7.930075 6.717736 27 C 8.707716 9.617742 9.376167 8.155218 7.068203 28 C 10.090585 11.001331 10.736289 9.493959 8.430769 29 C 10.847240 11.857687 11.719390 10.532009 9.387530 30 C 10.325613 11.435606 11.459813 10.366941 9.134068 31 C 8.970760 10.104153 10.188847 9.147720 7.883564 32 H 7.856327 8.302372 8.032865 7.270431 6.765281 33 H 9.090385 10.050041 10.099614 9.188421 8.134031 34 H 5.120937 6.012337 5.856929 4.738847 3.549845 35 H 6.800442 8.070155 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262528 9.057896 8.684979 7.412184 6.426468 42 H 11.924940 12.924533 12.757693 11.549921 10.427127 43 H 11.052789 12.215027 12.322642 11.275980 10.010511 44 H 7.097329 8.255499 8.567669 7.788508 6.551807 45 H 5.418669 6.521377 6.821672 6.100878 4.908260 46 H 6.437716 7.422973 7.300831 6.143222 4.914337 47 H 6.771952 7.925527 8.078728 7.113220 5.803297 48 H 7.827888 8.929390 8.929057 7.816108 6.534949 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649027 5.638961 6.474508 7.246086 7.254669 33 H 3.121896 3.604837 4.014657 4.035530 3.598857 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312034 9.598532 10.022268 9.203339 37 H 8.338200 9.149153 10.518437 11.160970 10.515004 38 H 10.059363 10.641790 12.027380 12.854183 12.386063 39 H 8.155179 8.195980 9.481325 10.612276 10.588819 40 H 5.897016 6.131505 7.471962 8.478068 8.316535 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974614 4.910840 4.965855 4.034610 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320588 3.653295 4.737913 5.443990 5.226286 47 H 4.006246 4.726046 5.640879 5.962962 5.409417 48 H 2.663620 3.188238 3.928231 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506814 0.000000 33 H 3.109047 4.159219 0.000000 34 H 4.433170 4.951916 4.910500 0.000000 35 H 2.824018 7.117039 4.795809 3.492953 0.000000 36 H 7.843565 8.688674 8.556258 5.241774 5.201964 37 H 9.137462 8.315036 9.275384 5.649684 6.813018 38 H 11.038928 9.057722 10.895987 7.036234 8.940047 39 H 9.446167 7.324281 9.455429 5.024267 8.080826 40 H 7.124833 6.403599 7.536373 2.762107 5.623172 41 H 3.368415 5.283108 4.149045 3.165933 4.518271 42 H 3.389596 8.032550 4.802518 6.928985 6.056087 43 H 2.135099 8.047858 4.126004 6.554353 4.566534 44 H 2.794038 5.150832 2.702167 3.633597 2.572182 45 H 4.099029 4.582082 3.798090 2.546473 3.019070 46 H 4.247933 7.379906 6.214293 2.662283 3.061599 47 H 4.429265 8.570763 6.827307 3.900319 2.516913 48 H 3.068388 7.874456 5.718106 3.756727 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309172 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815011 10.103610 7.350927 5.444954 42 H 11.085362 12.244280 13.926215 11.589064 9.497634 43 H 9.711221 11.158550 13.134039 11.550463 9.235059 44 H 6.035329 7.109058 9.065063 8.302775 6.104997 45 H 4.819063 5.519134 7.341685 6.673131 4.592464 46 H 5.809595 6.874469 8.449169 6.369737 4.033450 47 H 5.372399 6.959700 8.856054 7.531675 5.145061 48 H 6.701140 8.108013 9.919669 8.081803 5.695761 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965282 4.514080 0.000000 45 H 4.563387 7.190071 6.074722 1.773867 0.000000 46 H 3.492372 6.400433 6.061853 4.762901 4.395575 47 H 4.894385 6.878346 5.989842 4.918712 4.817702 48 H 3.550517 5.137170 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211698116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2743 2726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1362 251. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 3 cycles NFock= 3 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 -0.000000151 -0.000001087 -0.000000757 2 9 -0.000000083 -0.000000188 -0.000000188 3 9 0.000000921 0.000001391 0.000000582 4 8 0.000000242 0.000000462 0.000000013 5 7 -0.000000724 0.000000377 0.000000823 6 7 -0.000000718 0.000000157 0.000000483 7 7 -0.000000802 0.000000797 0.000001093 8 7 -0.000000003 -0.000000359 -0.000000453 9 7 -0.000000362 -0.000000077 -0.000000011 10 6 -0.000001051 0.000000852 0.000001205 11 6 -0.000000618 0.000000292 0.000000702 12 6 -0.000000377 0.000000051 0.000000273 13 6 0.000000136 0.000000070 0.000000027 14 6 0.000000271 -0.000000348 -0.000000386 15 6 0.000000786 -0.000000141 -0.000000571 16 6 0.000000221 -0.000000529 -0.000000335 17 6 -0.000000273 -0.000001041 -0.000000697 18 6 -0.000000033 -0.000000618 -0.000000623 19 6 0.000000038 -0.000000271 0.000000191 20 6 -0.000000155 -0.000000550 -0.000000365 21 6 -0.000000383 -0.000000851 -0.000000393 22 6 -0.000000591 -0.000000666 -0.000000306 23 6 -0.000000286 -0.000000300 -0.000000153 24 6 0.000000116 -0.000000022 -0.000000152 25 6 0.000000054 -0.000000098 -0.000000249 26 6 0.000000343 0.000000319 0.000000119 27 6 0.000000490 0.000000763 0.000000360 28 6 0.000000734 0.000000992 0.000000313 29 6 0.000000609 0.000000808 0.000000336 30 6 0.000000361 0.000000409 0.000000159 31 6 0.000000285 0.000000200 -0.000000051 32 1 -0.000001021 0.000000857 0.000001278 33 1 -0.000000653 0.000000452 0.000000717 34 1 0.000000126 0.000000135 0.000000106 35 1 0.000000179 -0.000000469 -0.000000456 36 1 -0.000000414 -0.000001341 -0.000000858 37 1 -0.000000622 -0.000001167 -0.000000552 38 1 -0.000000656 -0.000000959 -0.000000358 39 1 0.000000317 0.000000277 0.000000067 40 1 0.000000346 0.000000073 -0.000000119 41 1 0.000000609 0.000000882 0.000000397 42 1 0.000000768 0.000001012 0.000000375 43 1 0.000000314 0.000000269 0.000000030 44 1 -0.000000533 -0.000000253 0.000000174 45 1 -0.000000543 -0.000000252 0.000000095 46 1 0.000000917 0.000000086 -0.000000483 47 1 0.000000933 -0.000000408 -0.000000868 48 1 0.000000937 0.000000011 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000564 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 0.000000055 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= 5.28D-11 DEPred=-1.14D-11 R=-4.61D+00 Trust test=-4.61D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-6.13041115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00001 -0.00001 3.11786 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00001 0.00001 0.00364 D9 3.10720 0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 -0.00518 D11 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0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.301120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961781 7.972961 6.685676 2 9 0 -2.018488 10.802737 2.800188 3 9 0 2.366567 9.395200 -0.054848 4 8 0 1.083371 8.432577 4.455565 5 7 0 1.115343 11.190445 5.099049 6 7 0 2.097023 10.918147 5.982101 7 7 0 2.730077 12.575618 4.579119 8 7 0 -0.484686 7.382131 6.489052 9 7 0 3.758521 4.215881 11.982159 10 6 0 3.039226 11.773521 5.629290 11 6 0 1.511172 12.175270 4.271187 12 6 0 -0.112700 10.433350 5.106643 13 6 0 -0.057035 9.194297 4.172752 14 6 0 -1.349045 8.335063 4.371643 15 6 0 -1.352191 7.108876 3.451829 16 6 0 -1.469129 7.889818 5.802135 17 6 0 -2.181901 7.279896 8.045555 18 6 0 -0.861544 7.036550 7.767933 19 6 0 2.977809 4.698303 11.269392 20 6 0 0.125554 6.445502 8.681326 21 6 0 -0.111925 6.374133 10.061042 22 6 0 0.817359 5.800530 10.912224 23 6 0 2.015287 5.290123 10.393831 24 6 0 2.267888 5.364781 9.018336 25 6 0 1.329349 5.937700 8.175098 26 6 0 0.056483 9.651383 2.723854 27 6 0 1.173924 9.306739 1.963451 28 6 0 1.281475 9.742292 0.651784 29 6 0 0.308408 10.522346 0.047121 30 6 0 -0.810994 10.873872 0.793770 31 6 0 -0.916156 10.437341 2.103753 32 1 0 3.982979 11.823842 6.155266 33 1 0 0.886170 12.564605 3.479421 34 1 0 0.931532 8.013624 5.323169 35 1 0 -2.212463 8.963243 4.133956 36 1 0 -2.731954 7.071847 8.951962 37 1 0 -1.024065 6.787007 10.479751 38 1 0 0.627598 5.751920 11.979085 39 1 0 3.196248 4.971265 8.618323 40 1 0 1.519989 5.990442 7.109053 41 1 0 1.954604 8.701570 2.407151 42 1 0 0.428274 10.844584 -0.981052 43 1 0 -1.604693 11.481731 0.373489 44 1 0 -0.937371 11.088964 4.820665 45 1 0 -0.265804 10.108336 6.137468 46 1 0 -0.463426 6.500627 3.634177 47 1 0 -2.239535 6.496795 3.633188 48 1 0 -1.354705 7.415225 2.402882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898413 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641971 4.240219 4.787178 0.000000 5 N 5.430703 3.905890 5.599207 2.832124 0.000000 6 N 5.895815 5.203395 6.231916 3.088019 1.348193 7 N 7.617039 5.371832 5.632127 4.460011 2.190068 8 N 2.554161 5.259354 7.416517 2.774402 4.358377 9 N 9.345097 12.691300 13.177724 9.032528 10.149292 10 C 7.181385 5.875943 6.198251 4.045356 2.079052 11 C 6.595185 4.062780 5.212972 3.771572 1.346074 12 C 4.082172 3.014666 5.819408 2.420244 1.442685 13 C 4.030384 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001173 5.875670 2.435815 3.841293 15 C 3.714187 3.809619 5.599395 2.948157 5.045915 16 C 1.736538 4.218836 7.161215 2.936510 4.250643 17 C 1.714008 6.320679 9.527833 4.987855 5.903059 18 C 2.541483 6.340440 8.785206 4.086975 5.318446 19 C 8.186119 11.573871 12.274887 7.997620 9.148213 20 C 3.980877 7.626939 9.489131 4.766858 6.027178 21 C 4.697981 8.715935 10.844400 6.089934 7.023135 22 C 6.071661 9.943300 11.644671 6.977598 7.933031 23 C 6.761600 10.213896 11.231650 6.782808 7.978622 24 C 6.292324 9.306436 9.928580 5.624352 7.115303 25 C 4.977395 7.985377 8.986776 4.485515 6.090912 26 C 5.255763 2.374225 3.622611 2.353468 3.021828 27 C 6.417354 3.623484 2.346008 2.642536 3.658381 28 C 7.585750 4.077983 1.340607 4.027822 4.680054 29 C 7.827127 3.615584 2.348804 4.939847 5.159407 30 C 6.910551 2.342822 3.606040 4.791376 4.727200 31 C 5.590328 1.354131 4.064713 3.680789 3.696749 32 H 7.958663 6.951030 6.861240 4.774662 3.120917 33 H 6.794851 3.464473 4.972702 4.250342 2.136359 34 H 4.125040 4.779874 5.735081 0.975353 3.190017 35 H 2.837853 2.280417 6.220947 3.353738 4.118996 36 H 2.449668 7.229999 10.607333 6.051931 6.827114 37 H 4.422242 8.722995 11.369997 6.590902 7.274564 38 H 6.770291 10.805770 12.693031 7.999812 8.783527 39 H 7.118049 9.749370 9.771564 5.811495 7.442691 40 H 4.918931 7.365142 7.976876 3.632582 5.589623 41 H 6.558009 4.511634 2.590806 2.242188 3.761007 42 H 8.861005 4.504017 2.591438 5.983622 6.128565 43 H 7.348256 2.553650 4.506439 5.760761 5.460253 44 H 4.157640 2.309343 6.128253 3.357542 2.073990 45 H 3.482621 3.832953 6.766294 2.730795 2.038834 46 H 4.209654 4.649936 5.476890 2.607621 5.160693 47 H 3.466754 4.391342 6.574081 3.932589 5.952672 48 H 4.608263 3.474723 4.879406 3.345553 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407451 6.399597 0.000000 9 N 9.147767 11.213737 7.629166 0.000000 10 C 1.320563 1.357126 5.695739 9.899204 0.000000 11 C 2.202454 1.319406 5.645932 11.307587 2.083457 12 C 2.425764 3.598468 3.370366 10.045695 3.464658 13 C 3.299299 4.400734 2.971881 10.016483 4.284943 14 C 4.597965 5.887664 2.477623 10.048624 5.715032 15 C 5.727992 6.915270 3.170482 10.356414 6.766446 16 C 4.681945 6.409823 1.303353 8.889254 5.953007 17 C 5.983636 8.011765 2.305145 7.757168 7.300080 18 C 5.197030 7.331409 1.377311 6.860093 6.498362 19 C 8.210827 10.337949 6.484092 1.162016 9.048382 20 C 5.583642 7.822401 2.460840 5.391211 6.796484 21 C 6.493480 8.751393 3.730164 4.830020 7.663131 22 C 7.220364 9.469346 4.874550 3.508034 8.277844 23 C 7.151552 9.348809 5.086616 2.591456 8.110719 24 C 6.331492 8.480356 4.247781 3.510869 7.290579 25 C 5.495763 7.678220 2.867029 4.833141 6.592543 26 C 4.047798 4.375073 4.429343 11.356319 4.673519 27 C 4.426996 4.466419 5.190007 11.531326 4.796117 28 C 5.519061 5.054715 6.539371 12.847348 5.656072 29 C 6.211264 5.533482 7.210300 13.932693 6.339040 30 C 5.947882 5.455639 6.688420 13.798165 6.246264 31 C 4.934775 4.898437 5.362026 12.575455 5.464415 32 H 2.099310 2.149225 6.308743 9.585621 1.081598 33 H 3.231160 2.146963 6.147777 12.257575 3.143788 34 H 3.198252 4.959855 1.940035 8.170487 4.321217 35 H 5.080252 6.138089 3.321386 10.944605 6.141167 36 H 6.850775 8.902080 3.348495 7.711350 8.151835 37 H 6.858306 9.078494 4.070722 5.633920 8.056217 38 H 8.050647 10.283130 5.833971 3.487421 9.077198 39 H 6.597224 8.623147 4.888286 3.493157 7.431666 40 H 5.087756 7.157473 2.517919 5.648651 6.159690 41 H 4.208773 4.508554 4.934873 10.726430 4.582082 42 H 7.160701 6.261812 8.283992 14.935698 7.167748 43 H 6.743653 6.137927 7.447231 14.707748 7.019585 44 H 3.253561 3.964677 4.090115 10.980786 4.115315 45 H 2.502576 4.182253 2.757483 9.223699 3.735547 46 H 5.619887 6.927979 2.987945 9.629834 6.637203 47 H 6.623555 7.908471 3.466883 10.530174 7.726162 48 H 6.082409 6.931891 4.177896 11.320045 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369742 1.552580 0.000000 14 C 4.789375 2.543931 1.564330 0.000000 15 C 5.876950 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520033 1.502987 2.479412 17 C 7.200647 4.781534 4.814415 3.912116 4.671186 18 C 6.653079 4.379668 4.269477 3.668593 4.344504 19 C 10.345574 8.967802 8.932331 8.917770 9.256027 20 C 7.362031 5.360789 5.283602 4.931353 5.474617 21 C 8.355241 6.404945 6.529035 6.143694 6.764599 22 C 9.231579 7.485506 7.596230 7.341414 7.878845 23 C 9.227467 7.676944 7.631443 7.540367 7.927115 24 C 8.336114 6.830735 6.599254 6.595190 6.865336 25 C 7.360764 5.630790 5.342870 5.233298 5.556220 26 C 3.298539 2.513519 1.523521 2.534446 2.996440 27 C 3.697006 3.578311 2.531584 3.620624 3.664305 28 C 4.367176 4.718798 3.806458 4.768363 4.659542 29 C 4.692711 5.077797 4.349494 5.121802 5.099157 30 C 4.379329 4.391189 3.847979 4.419980 4.640406 31 C 3.689185 3.108521 2.562031 3.122546 3.617474 32 H 3.127792 4.450580 5.212158 6.616901 7.616004 33 H 1.081251 2.861440 3.567817 4.866341 5.897118 34 H 4.331506 2.644310 1.922164 2.491938 3.088020 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121495 5.739919 5.873741 4.948481 5.670677 37 H 8.602735 6.557186 6.819709 6.309601 7.042936 38 H 10.072328 8.348310 8.559060 8.273627 8.858610 39 H 8.581069 7.288032 6.941250 7.071712 7.207658 40 H 6.804825 5.139528 4.623154 4.606735 4.782844 41 H 3.967097 3.815766 2.721547 3.861043 3.816139 42 H 5.525343 6.125504 5.433292 6.173160 6.064322 43 H 5.038022 5.072267 4.697020 5.094322 5.353671 44 H 2.734474 1.091648 2.187361 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170090 46 H 6.042052 4.213962 2.776882 2.166411 1.092301 47 H 6.835197 4.710728 3.511545 2.171985 1.093121 48 H 5.861897 4.238158 2.825152 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609111 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719915 3.027771 2.501814 3.716849 1.401822 22 C 5.975463 4.404756 3.772668 2.451533 2.423116 23 C 6.323230 5.204804 4.268665 1.429442 2.799762 24 C 5.539410 4.941112 3.761870 2.452637 2.423042 25 C 4.156104 3.761269 2.484606 3.718625 1.401161 26 C 3.860883 6.241379 5.755246 10.300163 6.765642 27 C 4.871232 7.236135 6.556593 10.540029 7.376693 28 C 6.125651 8.527967 7.909055 11.876572 8.756627 29 C 6.573434 8.982765 8.551638 12.922250 9.550057 30 C 5.866979 8.208802 7.960311 12.737006 9.094015 31 C 4.524785 6.846647 6.606913 11.493844 7.764303 32 H 6.732513 7.888370 6.999163 8.828247 7.084296 33 H 5.726785 7.628289 7.211466 11.266645 8.067328 34 H 2.451104 4.200381 3.185383 7.108879 3.792865 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603453 2.937840 37 H 4.826423 2.740225 2.728120 4.582708 2.161615 38 H 6.864516 5.069581 4.647754 2.671565 3.407098 39 H 6.181797 5.880674 4.631873 2.674021 3.406832 40 H 3.774982 4.030348 2.683312 4.593831 2.150249 41 H 4.889459 7.136065 6.280205 9.778159 6.913794 42 H 7.638220 10.049858 9.628577 13.940956 10.620975 43 H 6.510792 8.766367 8.659660 13.628459 9.868005 44 H 3.388301 5.143711 5.011407 9.887125 6.131578 45 H 2.546029 3.913093 3.528342 8.131797 4.476687 46 H 2.764296 4.797986 4.187320 8.566619 5.081697 47 H 2.690422 4.481690 4.391618 9.421616 5.574942 48 H 3.434131 5.704588 5.400961 10.235591 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037603 9.080606 9.038034 7.930055 6.717715 27 C 8.707731 9.617753 9.376162 8.155195 7.068178 28 C 10.090599 11.001342 10.736283 9.493935 8.430745 29 C 10.847257 11.857700 11.719386 10.531987 9.387509 30 C 10.325632 11.435621 11.459812 10.366923 9.134050 31 C 8.970780 10.104170 10.188847 9.147703 7.883546 32 H 7.856377 8.302415 8.032854 7.270363 6.765216 33 H 9.090428 10.050075 10.099607 9.188373 8.133982 34 H 5.120954 6.012350 5.856927 4.738827 3.549819 35 H 6.800449 8.070161 8.399507 7.541860 6.166780 36 H 2.929406 4.249295 5.271606 5.283645 4.287656 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262539 9.057904 8.684971 7.412158 6.426441 42 H 11.924956 12.924545 12.757688 11.549900 10.427106 43 H 11.052810 12.215045 12.322643 11.275963 10.010494 44 H 7.097362 8.255525 8.567667 7.788479 6.551775 45 H 5.418707 6.521405 6.821670 6.100845 4.908223 46 H 6.437713 7.422972 7.300840 6.143239 4.914356 47 H 6.771933 7.925513 8.078729 7.113237 5.803316 48 H 7.827885 8.929390 8.929063 7.816120 6.534960 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638964 6.474511 7.246089 7.254672 33 H 3.121878 3.604811 4.014630 4.035507 3.598842 34 H 3.194433 3.608131 4.993255 5.875258 5.633194 35 H 2.758630 4.036917 4.994001 5.048546 4.095297 36 H 7.295115 8.312034 9.598533 10.022272 9.203345 37 H 8.338235 9.149184 10.518467 11.161004 10.515040 38 H 10.059387 10.641810 12.027400 12.854206 12.386089 39 H 8.155145 8.195941 9.481286 10.612240 10.588786 40 H 5.896974 6.131461 7.471920 8.478029 8.316499 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910843 4.965859 4.034615 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320581 3.653287 4.737905 5.443981 5.226279 47 H 4.006247 4.726046 5.640881 5.962965 5.409420 48 H 2.663621 3.188243 3.928235 4.239075 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506817 0.000000 33 H 3.109034 4.159219 0.000000 34 H 4.433170 4.951917 4.910488 0.000000 35 H 2.824022 7.117038 4.795806 3.492951 0.000000 36 H 7.843573 8.688688 8.556279 5.241775 5.201964 37 H 9.137500 8.315129 9.275465 5.649715 6.813032 38 H 11.038955 9.057797 10.896046 7.036255 8.940055 39 H 9.446135 7.324166 9.455347 5.024234 8.080816 40 H 7.124797 6.403483 7.536284 2.762051 5.623161 41 H 3.368415 5.283111 4.149019 3.165930 4.518271 42 H 3.389596 8.032553 4.802496 6.928983 6.056091 43 H 2.135099 8.047861 4.125994 6.554352 4.566539 44 H 2.794043 5.150831 2.702176 3.633596 2.572182 45 H 4.099031 4.582078 3.798094 2.546471 3.019069 46 H 4.247927 7.379907 6.214273 2.662285 3.061599 47 H 4.429267 8.570764 6.827298 3.900317 2.516915 48 H 3.068385 7.874463 5.718092 3.756732 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309147 0.000000 38 H 4.710868 2.459146 0.000000 39 H 6.298202 4.957104 4.301407 0.000000 40 H 4.758652 4.297479 4.956860 2.475169 0.000000 41 H 8.213061 8.815038 10.103628 7.350885 5.444905 42 H 11.085366 12.244313 13.926237 11.589027 9.497596 43 H 9.711230 11.158588 13.134067 11.550432 9.235026 44 H 6.035343 7.109120 9.065105 8.302725 6.104937 45 H 4.819080 5.519203 7.341731 6.673076 4.592394 46 H 5.809591 6.874460 8.449164 6.369762 4.033483 47 H 5.372384 6.959670 8.856031 7.531703 5.145100 48 H 6.701132 8.108008 9.919666 8.081820 5.695780 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459622 5.965286 4.514085 0.000000 45 H 4.563384 7.190072 6.074726 1.773866 0.000000 46 H 3.492365 6.400424 6.061846 4.762900 4.395576 47 H 4.894385 6.878349 5.989845 4.918714 4.817703 48 H 3.550524 5.137171 4.551637 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213488189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000030 -0.000009 0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2121. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2788 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000084 -0.000001017 -0.000000813 2 9 0.000000021 -0.000000241 -0.000000100 3 9 0.000000973 0.000001370 0.000000551 4 8 0.000000214 0.000000184 0.000000341 5 7 -0.000000477 0.000000122 0.000000199 6 7 -0.000000791 0.000000682 0.000001161 7 7 -0.000001039 0.000000746 0.000001174 8 7 0.000000203 -0.000000380 -0.000000234 9 7 -0.000000154 -0.000000085 0.000000139 10 6 -0.000000695 0.000000443 0.000000845 11 6 -0.000000769 0.000000779 0.000000968 12 6 -0.000000511 -0.000000233 0.000000117 13 6 0.000000061 0.000000141 0.000000012 14 6 0.000000290 -0.000000188 -0.000000389 15 6 0.000000833 -0.000000129 -0.000000595 16 6 -0.000000034 -0.000000528 -0.000000661 17 6 -0.000000190 -0.000001092 -0.000000727 18 6 -0.000000190 -0.000000720 -0.000000360 19 6 -0.000000388 -0.000000236 -0.000000121 20 6 -0.000000124 -0.000000554 -0.000000320 21 6 -0.000000455 -0.000000780 -0.000000517 22 6 -0.000000394 -0.000000710 -0.000000284 23 6 -0.000000167 -0.000000269 -0.000000173 24 6 0.000000050 -0.000000036 -0.000000110 25 6 0.000000119 -0.000000205 -0.000000104 26 6 0.000000217 0.000000387 0.000000108 27 6 0.000000601 0.000000751 0.000000210 28 6 0.000000660 0.000000980 0.000000480 29 6 0.000000641 0.000000845 0.000000263 30 6 0.000000415 0.000000413 0.000000040 31 6 0.000000132 0.000000152 0.000000122 32 1 -0.000001025 0.000000851 0.000001289 33 1 -0.000000620 0.000000434 0.000000770 34 1 0.000000226 0.000000239 -0.000000038 35 1 0.000000146 -0.000000480 -0.000000496 36 1 -0.000000294 -0.000001350 -0.000000908 37 1 -0.000000594 -0.000001091 -0.000000554 38 1 -0.000000652 -0.000000896 -0.000000335 39 1 0.000000242 0.000000250 0.000000076 40 1 0.000000292 0.000000051 -0.000000158 41 1 0.000000601 0.000000912 0.000000343 42 1 0.000000753 0.000001009 0.000000383 43 1 0.000000294 0.000000268 0.000000052 44 1 -0.000000535 -0.000000215 0.000000054 45 1 -0.000000594 -0.000000270 0.000000151 46 1 0.000000928 0.000000046 -0.000000475 47 1 0.000000910 -0.000000386 -0.000000847 48 1 0.000000954 0.000000037 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000565 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 0.000000060 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= -1.27D-11 DEPred=-2.30D-11 R= 5.53D-01 Trust test= 5.53D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-7.26905777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 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 0.000215 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.492719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972963 6.685672 2 9 0 -2.018490 10.802727 2.800190 3 9 0 2.366574 9.395218 -0.054848 4 8 0 1.083377 8.432578 4.455565 5 7 0 1.115333 11.190448 5.099053 6 7 0 2.097017 10.918150 5.982102 7 7 0 2.730053 12.575642 4.579137 8 7 0 -0.484681 7.382122 6.489046 9 7 0 3.758512 4.215870 11.982161 10 6 0 3.039213 11.773534 5.629296 11 6 0 1.511149 12.175289 4.271205 12 6 0 -0.112705 10.433346 5.106643 13 6 0 -0.057032 9.194294 4.172750 14 6 0 -1.349038 8.335054 4.371637 15 6 0 -1.352173 7.108866 3.451823 16 6 0 -1.469124 7.889809 5.802129 17 6 0 -2.181895 7.279901 8.045553 18 6 0 -0.861540 7.036548 7.767929 19 6 0 2.977801 4.698292 11.269392 20 6 0 0.125556 6.445500 8.681324 21 6 0 -0.111898 6.374189 10.061047 22 6 0 0.817384 5.800583 10.912230 23 6 0 2.015282 5.290115 10.393831 24 6 0 2.267859 5.364715 9.018328 25 6 0 1.329323 5.937638 8.175089 26 6 0 0.056487 9.651384 2.723854 27 6 0 1.173930 9.306747 1.963450 28 6 0 1.281480 9.742303 0.651784 29 6 0 0.308408 10.522354 0.047122 30 6 0 -0.810996 10.873872 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982968 11.823856 6.155269 33 1 0 0.886142 12.564629 3.479446 34 1 0 0.931540 8.013624 5.323169 35 1 0 -2.212458 8.963228 4.133946 36 1 0 -2.731947 7.071855 8.951961 37 1 0 -1.024014 6.787114 10.479758 38 1 0 0.627644 5.752019 11.979097 39 1 0 3.196197 4.971152 8.618310 40 1 0 1.519942 5.990337 7.109038 41 1 0 1.954613 8.701581 2.407149 42 1 0 0.428273 10.844594 -0.981050 43 1 0 -1.604697 11.481728 0.373492 44 1 0 -0.937379 11.088955 4.820662 45 1 0 -0.265813 10.108330 6.137467 46 1 0 -0.463408 6.500618 3.634179 47 1 0 -2.239518 6.496784 3.633175 48 1 0 -1.354678 7.415215 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787181 0.000000 5 N 5.430687 3.905886 5.599211 2.832127 0.000000 6 N 5.895803 5.203391 6.231914 3.088017 1.348193 7 N 7.617023 5.371828 5.632143 4.460021 2.190068 8 N 2.554162 5.259351 7.416520 2.774403 4.358380 9 N 9.345095 12.691298 13.177736 9.032531 10.149301 10 C 7.181372 5.875939 6.198251 4.045358 2.079053 11 C 6.595167 4.062778 5.212992 3.771586 1.346074 12 C 4.082157 3.014661 5.819409 2.420245 1.442685 13 C 4.030379 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714196 3.809621 5.599395 2.948154 5.045916 16 C 1.736539 4.218830 7.161216 2.936510 4.250641 17 C 1.714008 6.320667 9.527834 4.987853 5.903046 18 C 2.541483 6.340432 8.785209 4.086974 5.318441 19 C 8.186117 11.573869 12.274899 7.997623 9.148222 20 C 3.980877 7.626933 9.489136 4.766858 6.027177 21 C 4.697982 8.715910 10.844389 6.089916 7.023093 22 C 6.071661 9.943280 11.644664 6.977584 7.932997 23 C 6.761598 10.213892 11.231660 6.782811 7.978628 24 C 6.292321 9.306449 9.928606 5.624374 7.115349 25 C 4.977391 7.985392 8.986802 4.485541 6.090961 26 C 5.255758 2.374225 3.622611 2.353469 3.021828 27 C 6.417352 3.623484 2.346008 2.642538 3.658384 28 C 7.585747 4.077983 1.340607 4.027825 4.680057 29 C 7.827121 3.615584 2.348804 4.939849 5.159408 30 C 6.910542 2.342822 3.606040 4.791377 4.727199 31 C 5.590319 1.354131 4.064713 3.680789 3.696747 32 H 7.958652 6.951025 6.861237 4.774660 3.120917 33 H 6.794831 3.464473 4.972734 4.250359 2.136359 34 H 4.125040 4.779873 5.735084 0.975353 3.190019 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051929 6.827098 37 H 4.422244 8.722952 11.369970 6.590869 7.274486 38 H 6.770293 10.805739 12.693014 7.999789 8.783470 39 H 7.118045 9.749397 9.771608 5.811534 7.442769 40 H 4.918925 7.365173 7.976921 3.632637 5.589714 41 H 6.558011 4.511634 2.590805 2.242192 3.761011 42 H 8.860998 4.504018 2.591438 5.983625 6.128566 43 H 7.348245 2.553651 4.506439 5.760762 5.460251 44 H 4.157624 2.309336 6.128250 3.357542 2.073989 45 H 3.482603 3.832947 6.766296 2.730796 2.038835 46 H 4.209660 4.649942 5.476899 2.607621 5.160696 47 H 3.466770 4.391340 6.574079 3.932589 5.952672 48 H 4.608273 3.474729 4.879399 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407455 6.399604 0.000000 9 N 9.147778 11.213754 7.629165 0.000000 10 C 1.320563 1.357126 5.695744 9.899221 0.000000 11 C 2.202454 1.319406 5.645938 11.307601 2.083457 12 C 2.425765 3.598468 3.370367 10.045699 3.464658 13 C 3.299297 4.400739 2.971882 10.016485 4.284942 14 C 4.597964 5.887668 2.477623 10.048623 5.715032 15 C 5.727989 6.915276 3.170478 10.356408 6.766445 16 C 4.681944 6.409823 1.303353 8.889253 5.953007 17 C 5.983625 8.011750 2.305145 7.757165 7.300068 18 C 5.197026 7.331405 1.377311 6.860092 6.498358 19 C 8.210838 10.337966 6.484091 1.162016 9.048398 20 C 5.583642 7.822403 2.460840 5.391210 6.796486 21 C 6.493434 8.751345 3.730159 4.830020 7.663083 22 C 7.220327 9.469308 4.874546 3.508035 8.277805 23 C 7.151560 9.348822 5.086615 2.591457 8.110730 24 C 6.331548 8.480419 4.247784 3.510869 7.290643 25 C 5.495821 7.678282 2.867034 4.833140 6.592607 26 C 4.047794 4.375079 4.429344 11.356322 4.673517 27 C 4.426993 4.466431 5.190009 11.531334 4.796117 28 C 5.519058 5.054728 6.539374 12.847357 5.656071 29 C 6.211261 5.533491 7.210301 13.932699 6.339039 30 C 5.947879 5.455643 6.688419 13.798168 6.246262 31 C 4.934772 4.898439 5.362024 12.575457 5.464413 32 H 2.099310 2.149225 6.308748 9.585640 1.081598 33 H 3.231160 2.146963 6.147783 12.257588 3.143788 34 H 3.198250 4.959863 1.940038 8.170489 4.321217 35 H 5.080254 6.138091 3.321387 10.944605 6.141168 36 H 6.850762 8.902062 3.348495 7.711344 8.151820 37 H 6.858222 9.078403 4.070712 5.633921 8.056127 38 H 8.050585 10.283062 5.833966 3.487421 9.077129 39 H 6.597316 8.623252 4.888292 3.493156 7.431773 40 H 5.087862 7.157584 2.517929 5.648651 6.159804 41 H 4.208771 4.508568 4.934878 10.726440 4.582083 42 H 7.160698 6.261821 8.283993 14.935706 7.167748 43 H 6.743650 6.137928 7.447229 14.707750 7.019582 44 H 3.253563 3.964673 4.090117 10.980790 4.115315 45 H 2.502581 4.182253 2.757485 9.223704 3.735550 46 H 5.619885 6.927991 2.987937 9.629823 6.637204 47 H 6.623554 7.908476 3.466882 10.530171 7.726162 48 H 6.082402 6.931894 4.177892 11.320037 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789380 2.543930 1.564330 0.000000 15 C 5.876958 3.914955 2.558542 1.532841 0.000000 16 C 5.439770 2.965324 2.520032 1.502987 2.479412 17 C 7.200632 4.781521 4.814410 3.912116 4.671192 18 C 6.653074 4.379661 4.269475 3.668593 4.344505 19 C 10.345587 8.967806 8.932333 8.917769 9.256021 20 C 7.362031 5.360786 5.283602 4.931353 5.474615 21 C 8.355197 6.404910 6.529016 6.143687 6.764604 22 C 9.231544 7.485479 7.596214 7.341409 7.878848 23 C 9.227476 7.676947 7.631445 7.540366 7.927110 24 C 8.336168 6.830767 6.599274 6.595194 6.865324 25 C 7.360819 5.630825 5.342893 5.233303 5.556207 26 C 3.298550 2.513518 1.523521 2.534445 2.996441 27 C 3.697023 3.578312 2.531584 3.620624 3.664305 28 C 4.367193 4.718798 3.806458 4.768362 4.659542 29 C 4.692724 5.077796 4.349494 5.121800 5.099158 30 C 4.379336 4.391188 3.847978 4.419978 4.640407 31 C 3.689191 3.108519 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212156 6.616900 7.616001 33 H 1.081251 2.861439 3.567829 4.866348 5.897132 34 H 4.331515 2.644311 1.922165 2.491939 3.088019 35 H 4.919495 2.741596 2.168124 1.093890 2.155003 36 H 8.121476 5.739905 5.873736 4.948482 5.670684 37 H 8.602651 6.557122 6.819672 6.309588 7.042945 38 H 10.072267 8.348267 8.559035 8.273620 8.858617 39 H 8.581160 7.288086 6.941284 7.071720 7.207640 40 H 6.804925 5.139596 4.623199 4.606745 4.782820 41 H 3.967117 3.815768 2.721549 3.861044 3.816139 42 H 5.525356 6.125503 5.433292 6.173158 6.064323 43 H 5.038026 5.072265 4.697019 5.094319 5.353673 44 H 2.734468 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726910 4.170089 46 H 6.042066 4.213963 2.776885 2.166411 1.092301 47 H 6.835203 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300166 6.765642 27 C 4.871232 7.236134 6.556594 10.540037 7.376697 28 C 6.125651 8.527965 7.909056 11.876580 8.756630 29 C 6.573432 8.982761 8.551636 12.922256 9.550058 30 C 5.866975 8.208795 7.960307 12.737009 9.094014 31 C 4.524782 6.846639 6.606908 11.493845 7.764301 32 H 6.732513 7.888360 6.999160 8.828266 7.084299 33 H 5.726786 7.628272 7.211461 11.266657 8.067327 34 H 2.451106 4.200381 3.185384 7.108881 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826415 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407098 39 H 6.181800 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030338 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280209 9.778170 6.913800 42 H 7.638218 10.049854 9.628575 13.940963 10.620976 43 H 6.510788 8.766358 8.659654 13.628461 9.868001 44 H 3.388298 5.143698 5.011401 9.887130 6.131575 45 H 2.546025 3.913076 3.528334 8.131801 4.476684 46 H 2.764294 4.797989 4.187317 8.566609 5.081692 47 H 2.690425 4.481704 4.391624 9.421614 5.574945 48 H 3.434131 5.704594 5.400960 10.235583 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037584 9.080591 9.038036 7.930076 6.717737 27 C 8.707716 9.617743 9.376168 8.155219 7.068204 28 C 10.090585 11.001331 10.736290 9.493960 8.430770 29 C 10.847240 11.857687 11.719391 10.532009 9.387531 30 C 10.325612 11.435606 11.459813 10.366942 9.134069 31 C 8.970759 10.104153 10.188847 9.147720 7.883564 32 H 7.856328 8.302374 8.032868 7.270433 6.765283 33 H 9.090385 10.050041 10.099616 9.188423 8.134033 34 H 5.120938 6.012337 5.856929 4.738847 3.549845 35 H 6.800442 8.070155 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394928 2.143868 1.084241 41 H 8.262529 9.057897 8.684980 7.412185 6.426469 42 H 11.924940 12.924533 12.757694 11.549922 10.427127 43 H 11.052788 12.215027 12.322643 11.275980 10.010511 44 H 7.097328 8.255499 8.567670 7.788509 6.551807 45 H 5.418669 6.521377 6.821673 6.100879 4.908261 46 H 6.437715 7.422972 7.300830 6.143221 4.914336 47 H 6.771952 7.925528 8.078728 7.113220 5.803297 48 H 7.827887 8.929390 8.929056 7.816107 6.534948 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638960 6.474507 7.246086 7.254668 33 H 3.121898 3.604839 4.014659 4.035532 3.598858 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295111 8.312034 9.598532 10.022268 9.203338 37 H 8.338200 9.149154 10.518437 11.160970 10.515003 38 H 10.059363 10.641790 12.027380 12.854183 12.386063 39 H 8.155180 8.195981 9.481327 10.612277 10.588819 40 H 5.897016 6.131507 7.471963 8.478068 8.316536 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974614 4.910840 4.965854 4.034610 45 H 3.459108 4.487518 5.711463 6.131350 5.425713 46 H 3.320588 3.653296 4.737914 5.443990 5.226287 47 H 4.006245 4.726045 5.640878 5.962962 5.409416 48 H 2.663619 3.188237 3.928230 4.239073 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506813 0.000000 33 H 3.109047 4.159219 0.000000 34 H 4.433170 4.951916 4.910501 0.000000 35 H 2.824018 7.117039 4.795809 3.492953 0.000000 36 H 7.843565 8.688675 8.556258 5.241774 5.201964 37 H 9.137462 8.315037 9.275384 5.649684 6.813018 38 H 11.038928 9.057724 10.895987 7.036234 8.940047 39 H 9.446167 7.324284 9.455431 5.024268 8.080826 40 H 7.124834 6.403601 7.536376 2.762107 5.623172 41 H 3.368415 5.283108 4.149048 3.165933 4.518271 42 H 3.389596 8.032550 4.802519 6.928985 6.056086 43 H 2.135099 8.047857 4.126004 6.554353 4.566534 44 H 2.794038 5.150832 2.702167 3.633597 2.572182 45 H 4.099029 4.582083 3.798090 2.546473 3.019071 46 H 4.247934 7.379906 6.214294 2.662284 3.061599 47 H 4.429264 8.570763 6.827307 3.900319 2.516912 48 H 3.068388 7.874455 5.718107 3.756727 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309172 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956860 2.475171 0.000000 41 H 8.213064 8.815011 10.103611 7.350929 5.444956 42 H 11.085362 12.244280 13.926215 11.589065 9.497635 43 H 9.711221 11.158549 13.134039 11.550464 9.235059 44 H 6.035329 7.109058 9.065063 8.302776 6.104997 45 H 4.819063 5.519133 7.341685 6.673132 4.592464 46 H 5.809595 6.874468 8.449169 6.369736 4.033449 47 H 5.372400 6.959701 8.856054 7.531674 5.145061 48 H 6.701140 8.108013 9.919669 8.081803 5.695760 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965282 4.514079 0.000000 45 H 4.563388 7.190071 6.074722 1.773867 0.000000 46 H 3.492372 6.400433 6.061854 4.762901 4.395575 47 H 4.894385 6.878345 5.989841 4.918711 4.817702 48 H 3.550516 5.137169 4.551641 4.417714 4.731349 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211018170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000029 0.000009 -0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2125 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3321 1963. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000001124 -0.000000710 2 9 -0.000000130 -0.000000173 -0.000000182 3 9 0.000000904 0.000001397 0.000000597 4 8 0.000000269 0.000000515 -0.000000060 5 7 -0.000000894 0.000000406 0.000000978 6 7 -0.000000620 0.000000035 0.000000319 7 7 -0.000000766 0.000000773 0.000001214 8 7 0.000000067 -0.000000380 -0.000000534 9 7 -0.000000357 -0.000000108 0.000000002 10 6 -0.000001067 0.000001001 0.000001225 11 6 -0.000000527 0.000000191 0.000000588 12 6 -0.000000345 0.000000110 0.000000285 13 6 0.000000138 0.000000039 0.000000033 14 6 0.000000295 -0.000000364 -0.000000393 15 6 0.000000761 -0.000000137 -0.000000553 16 6 0.000000137 -0.000000503 -0.000000343 17 6 -0.000000334 -0.000001014 -0.000000744 18 6 -0.000000109 -0.000000608 -0.000000520 19 6 -0.000000104 -0.000000127 0.000000043 20 6 -0.000000124 -0.000000560 -0.000000358 21 6 -0.000000390 -0.000000852 -0.000000337 22 6 -0.000000483 -0.000000715 -0.000000346 23 6 -0.000000219 -0.000000370 -0.000000068 24 6 0.000000117 -0.000000047 -0.000000011 25 6 0.000000081 -0.000000103 -0.000000279 26 6 0.000000347 0.000000313 0.000000136 27 6 0.000000488 0.000000763 0.000000369 28 6 0.000000743 0.000001007 0.000000271 29 6 0.000000618 0.000000792 0.000000358 30 6 0.000000361 0.000000406 0.000000167 31 6 0.000000326 0.000000211 -0.000000101 32 1 -0.000001038 0.000000851 0.000001276 33 1 -0.000000689 0.000000461 0.000000685 34 1 0.000000103 0.000000116 0.000000145 35 1 0.000000181 -0.000000456 -0.000000457 36 1 -0.000000397 -0.000001333 -0.000000877 37 1 -0.000000615 -0.000001153 -0.000000561 38 1 -0.000000657 -0.000000935 -0.000000390 39 1 0.000000283 0.000000276 0.000000054 40 1 0.000000337 0.000000062 -0.000000135 41 1 0.000000615 0.000000874 0.000000411 42 1 0.000000769 0.000001011 0.000000380 43 1 0.000000312 0.000000268 0.000000032 44 1 -0.000000561 -0.000000250 0.000000176 45 1 -0.000000541 -0.000000259 0.000000103 46 1 0.000000928 0.000000087 -0.000000482 47 1 0.000000942 -0.000000407 -0.000000871 48 1 0.000000938 0.000000012 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001397 RMS 0.000000567 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 0.000000057 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= 4.41D-11 DEPred=-2.49D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-5.79440764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 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2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 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0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 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=-1.398172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972961 6.685675 2 9 0 -2.018489 10.802734 2.800188 3 9 0 2.366571 9.395206 -0.054846 4 8 0 1.083372 8.432577 4.455566 5 7 0 1.115340 11.190445 5.099050 6 7 0 2.097022 10.918147 5.982099 7 7 0 2.730068 12.575627 4.579124 8 7 0 -0.484685 7.382128 6.489050 9 7 0 3.758519 4.215878 11.982159 10 6 0 3.039221 11.773526 5.629291 11 6 0 1.511164 12.175275 4.271192 12 6 0 -0.112702 10.433348 5.106643 13 6 0 -0.057035 9.194296 4.172752 14 6 0 -1.349043 8.335060 4.371642 15 6 0 -1.352186 7.108873 3.451828 16 6 0 -1.469128 7.889815 5.802133 17 6 0 -2.181899 7.279897 8.045554 18 6 0 -0.861544 7.036549 7.767932 19 6 0 2.977807 4.698300 11.269391 20 6 0 0.125554 6.445501 8.681325 21 6 0 -0.111915 6.374151 10.061044 22 6 0 0.817368 5.800548 10.912226 23 6 0 2.015286 5.290121 10.393831 24 6 0 2.267879 5.364759 9.018333 25 6 0 1.329340 5.937680 8.175095 26 6 0 0.056484 9.651384 2.723855 27 6 0 1.173927 9.306742 1.963452 28 6 0 1.281478 9.742296 0.651785 29 6 0 0.308409 10.522349 0.047122 30 6 0 -0.810994 10.873872 0.793771 31 6 0 -0.916156 10.437340 2.103753 32 1 0 3.982975 11.823848 6.155266 33 1 0 0.886160 12.564611 3.479428 34 1 0 0.931533 8.013623 5.323169 35 1 0 -2.212462 8.963238 4.133953 36 1 0 -2.731953 7.071849 8.951962 37 1 0 -1.024048 6.787043 10.479753 38 1 0 0.627615 5.751954 11.979089 39 1 0 3.196231 4.971228 8.618318 40 1 0 1.519972 5.990407 7.109047 41 1 0 1.954607 8.701574 2.407152 42 1 0 0.428276 10.844587 -0.981050 43 1 0 -1.604693 11.481730 0.373489 44 1 0 -0.937374 11.088961 4.820665 45 1 0 -0.265807 10.108334 6.137469 46 1 0 -0.463421 6.500625 3.634177 47 1 0 -2.239530 6.496792 3.633184 48 1 0 -1.354698 7.415222 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898410 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641970 4.240219 4.787178 0.000000 5 N 5.430698 3.905889 5.599206 2.832125 0.000000 6 N 5.895813 5.203394 6.231911 3.088017 1.348193 7 N 7.617034 5.371830 5.632130 4.460015 2.190068 8 N 2.554162 5.259354 7.416517 2.774402 4.358378 9 N 9.345096 12.691299 13.177725 9.032528 10.149294 10 C 7.181382 5.875942 6.198248 4.045357 2.079053 11 C 6.595180 4.062779 5.212975 3.771576 1.346074 12 C 4.082167 3.014665 5.819408 2.420244 1.442685 13 C 4.030383 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714190 3.809619 5.599396 2.948156 5.045915 16 C 1.736538 4.218835 7.161215 2.936510 4.250643 17 C 1.714008 6.320676 9.527833 4.987854 5.903055 18 C 2.541483 6.340438 8.785206 4.086975 5.318445 19 C 8.186119 11.573871 12.274889 7.997620 9.148215 20 C 3.980877 7.626937 9.489131 4.766857 6.027178 21 C 4.697981 8.715927 10.844395 6.089927 7.023121 22 C 6.071661 9.943294 11.644667 6.977592 7.933019 23 C 6.761599 10.213895 11.231651 6.782808 7.978624 24 C 6.292323 9.306441 9.928586 5.624358 7.115318 25 C 4.977393 7.985382 8.986783 4.485522 6.090928 26 C 5.255762 2.374225 3.622611 2.353468 3.021827 27 C 6.417354 3.623484 2.346008 2.642536 3.658380 28 C 7.585750 4.077983 1.340607 4.027822 4.680053 29 C 7.827126 3.615584 2.348804 4.939847 5.159405 30 C 6.910550 2.342822 3.606040 4.791376 4.727198 31 C 5.590326 1.354131 4.064713 3.680789 3.696747 32 H 7.958660 6.951028 6.861236 4.774662 3.120917 33 H 6.794844 3.464472 4.972709 4.250347 2.136359 34 H 4.125040 4.779875 5.735081 0.975353 3.190018 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229996 10.607333 6.051930 6.827109 37 H 4.422243 8.722982 11.369987 6.590891 7.274538 38 H 6.770292 10.805760 12.693024 7.999803 8.783507 39 H 7.118047 9.749379 9.771576 5.811507 7.442716 40 H 4.918929 7.365152 7.976889 3.632600 5.589653 41 H 6.558010 4.511634 2.590806 2.242188 3.761006 42 H 8.861004 4.504017 2.591437 5.983622 6.128563 43 H 7.348254 2.553650 4.506439 5.760761 5.460251 44 H 4.157635 2.309343 6.128252 3.357542 2.073989 45 H 3.482616 3.832953 6.766294 2.730795 2.038834 46 H 4.209657 4.649937 5.476893 2.607621 5.160693 47 H 3.466759 4.391341 6.574082 3.932589 5.952672 48 H 4.608266 3.474724 4.879406 3.345551 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407453 6.399600 0.000000 9 N 9.147770 11.213743 7.629165 0.000000 10 C 1.320563 1.357126 5.695742 9.899210 0.000000 11 C 2.202454 1.319406 5.645934 11.307591 2.083457 12 C 2.425764 3.598468 3.370366 10.045696 3.464658 13 C 3.299297 4.400736 2.971881 10.016483 4.284943 14 C 4.597965 5.887666 2.477623 10.048623 5.715032 15 C 5.727991 6.915272 3.170481 10.356412 6.766446 16 C 4.681945 6.409823 1.303353 8.889253 5.953008 17 C 5.983634 8.011761 2.305145 7.757167 7.300078 18 C 5.197029 7.331409 1.377311 6.860093 6.498362 19 C 8.210830 10.337955 6.484091 1.162016 9.048388 20 C 5.583643 7.822403 2.460840 5.391211 6.796486 21 C 6.493465 8.751377 3.730162 4.830020 7.663116 22 C 7.220352 9.469334 4.874548 3.508034 8.277832 23 C 7.151555 9.348814 5.086616 2.591456 8.110723 24 C 6.331510 8.480377 4.247782 3.510869 7.290601 25 C 5.495782 7.678241 2.867031 4.833140 6.592565 26 C 4.047795 4.375074 4.429343 11.356319 4.673518 27 C 4.426992 4.466422 5.190007 11.531327 4.796115 28 C 5.519056 5.054717 6.539372 12.847349 5.656069 29 C 6.211260 5.533482 7.210300 13.932693 6.339037 30 C 5.947879 5.455638 6.688420 13.798165 6.246262 31 C 4.934773 4.898437 5.362025 12.575455 5.464413 32 H 2.099310 2.149225 6.308746 9.585628 1.081598 33 H 3.231160 2.146964 6.147778 12.257578 3.143788 34 H 3.198251 4.959859 1.940036 8.170487 4.321218 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850773 8.902075 3.348495 7.711348 8.151831 37 H 6.858279 9.078464 4.070719 5.633920 8.056187 38 H 8.050627 10.283107 5.833969 3.487421 9.077175 39 H 6.597254 8.623182 4.888288 3.493157 7.431702 40 H 5.087791 7.157511 2.517923 5.648651 6.159729 41 H 4.208768 4.508558 4.934873 10.726431 4.582080 42 H 7.160697 6.261812 8.283992 14.935699 7.167745 43 H 6.743651 6.137926 7.447230 14.707748 7.019582 44 H 3.253562 3.964676 4.090115 10.980786 4.115315 45 H 2.502578 4.182253 2.757484 9.223700 3.735548 46 H 5.619885 6.927983 2.987942 9.629830 6.637203 47 H 6.623554 7.908473 3.466882 10.530173 7.726162 48 H 6.082406 6.931892 4.177894 11.320043 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369744 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520033 1.502987 2.479412 17 C 7.200643 4.781530 4.814413 3.912116 4.671188 18 C 6.653077 4.379665 4.269476 3.668593 4.344504 19 C 10.345578 8.967802 8.932331 8.917769 9.256025 20 C 7.362031 5.360788 5.283602 4.931353 5.474616 21 C 8.355226 6.404933 6.529028 6.143691 6.764601 22 C 9.231567 7.485496 7.596224 7.341412 7.878846 23 C 9.227469 7.676944 7.631443 7.540366 7.927114 24 C 8.336131 6.830745 6.599260 6.595191 6.865332 25 C 7.360782 5.630801 5.342877 5.233300 5.556215 26 C 3.298541 2.513518 1.523521 2.534446 2.996440 27 C 3.697009 3.578311 2.531584 3.620625 3.664306 28 C 4.367178 4.718798 3.806458 4.768363 4.659543 29 C 4.692712 5.077796 4.349494 5.121802 5.099158 30 C 4.379329 4.391189 3.847979 4.419980 4.640407 31 C 3.689185 3.108521 2.562031 3.122545 3.617474 32 H 3.127792 4.450581 5.212158 6.616901 7.616004 33 H 1.081251 2.861440 3.567820 4.866342 5.897121 34 H 4.331509 2.644311 1.922164 2.491938 3.088020 35 H 4.919493 2.741595 2.168124 1.093890 2.155003 36 H 8.121490 5.739915 5.873739 4.948482 5.670679 37 H 8.602708 6.557164 6.819696 6.309597 7.042939 38 H 10.072308 8.348295 8.559051 8.273625 8.858613 39 H 8.581098 7.288049 6.941261 7.071714 7.207652 40 H 6.804858 5.139550 4.623169 4.606738 4.782836 41 H 3.967100 3.815765 2.721547 3.861044 3.816140 42 H 5.525343 6.125503 5.433292 6.173160 6.064323 43 H 5.038021 5.072267 4.697020 5.094321 5.353672 44 H 2.734473 1.091648 2.187360 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170090 46 H 6.042055 4.213962 2.776883 2.166411 1.092301 47 H 6.835198 4.710728 3.511545 2.171985 1.093121 48 H 5.861898 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609110 5.698091 0.000000 20 C 3.594273 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423041 25 C 4.156104 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241378 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556593 10.540030 7.376694 28 C 6.125651 8.527966 7.909055 11.876572 8.756628 29 C 6.573434 8.982764 8.551637 12.922250 9.550057 30 C 5.866978 8.208800 7.960310 12.737006 9.094015 31 C 4.524785 6.846645 6.606912 11.493844 7.764302 32 H 6.732514 7.888369 6.999163 8.828254 7.084299 33 H 5.726785 7.628283 7.211464 11.266648 8.067327 34 H 2.451104 4.200381 3.185383 7.108879 3.792865 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826420 2.740228 2.728120 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774983 4.030345 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280205 9.778160 6.913794 42 H 7.638220 10.049857 9.628576 13.940956 10.620975 43 H 6.510792 8.766365 8.659659 13.628459 9.868004 44 H 3.388300 5.143707 5.011404 9.887125 6.131576 45 H 2.546028 3.913088 3.528339 8.131797 4.476686 46 H 2.764296 4.797987 4.187319 8.566616 5.081696 47 H 2.690422 4.481694 4.391620 9.421615 5.574942 48 H 3.434131 5.704590 5.400961 10.235589 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037596 9.080600 9.038033 7.930061 6.717721 27 C 8.707725 9.617749 9.376162 8.155201 7.068185 28 C 10.090594 11.001337 10.736283 9.493942 8.430752 29 C 10.847251 11.857695 11.719387 10.531993 9.387515 30 C 10.325625 11.435616 11.459812 10.366928 9.134055 31 C 8.970773 10.104164 10.188847 9.147708 7.883552 32 H 7.856362 8.302402 8.032859 7.270387 6.765240 33 H 9.090414 10.050063 10.099609 9.188389 8.133998 34 H 5.120948 6.012345 5.856927 4.738833 3.549827 35 H 6.800446 8.070159 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287652 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262534 9.057900 8.684972 7.412165 6.426448 42 H 11.924950 12.924540 12.757689 11.549906 10.427112 43 H 11.052803 12.215039 12.322642 11.275968 10.010499 44 H 7.097350 8.255516 8.567667 7.788488 6.551785 45 H 5.418694 6.521395 6.821670 6.100856 4.908235 46 H 6.437714 7.422972 7.300837 6.143233 4.914349 47 H 6.771939 7.925518 8.078729 7.113231 5.803309 48 H 7.827886 8.929390 8.929061 7.816116 6.534956 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649028 5.638961 6.474507 7.246086 7.254669 33 H 3.121882 3.604817 4.014636 4.035512 3.598844 34 H 3.194433 3.608131 4.993255 5.875258 5.633194 35 H 2.758630 4.036917 4.994000 5.048545 4.095296 36 H 7.295114 8.312034 9.598533 10.022271 9.203344 37 H 8.338223 9.149173 10.518456 11.160992 10.515028 38 H 10.059378 10.641802 12.027392 12.854197 12.386080 39 H 8.155156 8.195953 9.481298 10.612250 10.588796 40 H 5.896988 6.131475 7.471933 8.478041 8.316511 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965858 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320583 3.653290 4.737907 5.443983 5.226281 47 H 4.006247 4.726047 5.640881 5.962965 5.409419 48 H 2.663621 3.188242 3.928235 4.239075 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506815 0.000000 33 H 3.109036 4.159219 0.000000 34 H 4.433170 4.951918 4.910492 0.000000 35 H 2.824021 7.117039 4.795806 3.492952 0.000000 36 H 7.843571 8.688685 8.556273 5.241775 5.201964 37 H 9.137488 8.315099 9.275438 5.649704 6.813027 38 H 11.038945 9.057773 10.896026 7.036248 8.940052 39 H 9.446145 7.324206 9.455374 5.024244 8.080819 40 H 7.124809 6.403524 7.536313 2.762069 5.623164 41 H 3.368415 5.283108 4.149026 3.165930 4.518272 42 H 3.389596 8.032549 4.802500 6.928983 6.056090 43 H 2.135099 8.047858 4.125995 6.554353 4.566538 44 H 2.794042 5.150831 2.702173 3.633597 2.572182 45 H 4.099031 4.582080 3.798093 2.546472 3.019070 46 H 4.247929 7.379907 6.214278 2.662284 3.061599 47 H 4.429266 8.570764 6.827299 3.900317 2.516915 48 H 3.068386 7.874461 5.718095 3.756731 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309156 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298197 4.957104 4.301407 0.000000 40 H 4.758646 4.297479 4.956860 2.475170 0.000000 41 H 8.213062 8.815027 10.103620 7.350897 5.444920 42 H 11.085365 12.244302 13.926229 11.589038 9.497608 43 H 9.711228 11.158576 13.134057 11.550442 9.235037 44 H 6.035338 7.109099 9.065090 8.302741 6.104957 45 H 4.819075 5.519179 7.341715 6.673094 4.592417 46 H 5.809592 6.874464 8.449166 6.369753 4.033471 47 H 5.372389 6.959680 8.856039 7.531693 5.145086 48 H 6.701135 8.108010 9.919667 8.081814 5.695773 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965285 4.514084 0.000000 45 H 4.563384 7.190072 6.074725 1.773867 0.000000 46 H 3.492367 6.400427 6.061848 4.762900 4.395576 47 H 4.894385 6.878348 5.989845 4.918713 4.817703 48 H 3.550523 5.137171 4.551638 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213416258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000018 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3101 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2967 2756. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000158 -0.000000996 -0.000000881 2 9 0.000000061 -0.000000247 -0.000000145 3 9 0.000000985 0.000001366 0.000000540 4 8 0.000000214 0.000000243 0.000000295 5 7 -0.000000316 0.000000071 0.000000180 6 7 -0.000000892 0.000000720 0.000001125 7 7 -0.000000904 0.000000647 0.000000917 8 7 0.000000052 -0.000000361 -0.000000171 9 7 -0.000000165 -0.000000098 0.000000135 10 6 -0.000000781 0.000000456 0.000001032 11 6 -0.000000985 0.000000876 0.000001110 12 6 -0.000000472 -0.000000206 0.000000099 13 6 0.000000054 0.000000110 0.000000009 14 6 0.000000269 -0.000000218 -0.000000384 15 6 0.000000824 -0.000000148 -0.000000596 16 6 0.000000071 -0.000000548 -0.000000569 17 6 -0.000000087 -0.000001082 -0.000000732 18 6 -0.000000045 -0.000000747 -0.000000468 19 6 -0.000000370 -0.000000215 -0.000000109 20 6 -0.000000149 -0.000000533 -0.000000398 21 6 -0.000000421 -0.000000806 -0.000000492 22 6 -0.000000386 -0.000000707 -0.000000294 23 6 -0.000000181 -0.000000271 -0.000000202 24 6 0.000000024 -0.000000028 -0.000000094 25 6 0.000000127 -0.000000196 -0.000000096 26 6 0.000000243 0.000000364 0.000000084 27 6 0.000000575 0.000000753 0.000000259 28 6 0.000000690 0.000000961 0.000000490 29 6 0.000000637 0.000000849 0.000000246 30 6 0.000000365 0.000000426 0.000000094 31 6 0.000000102 0.000000164 0.000000137 32 1 -0.000000981 0.000000856 0.000001294 33 1 -0.000000597 0.000000443 0.000000798 34 1 0.000000196 0.000000228 -0.000000021 35 1 0.000000166 -0.000000478 -0.000000490 36 1 -0.000000354 -0.000001351 -0.000000852 37 1 -0.000000619 -0.000001103 -0.000000547 38 1 -0.000000661 -0.000000905 -0.000000348 39 1 0.000000229 0.000000268 0.000000078 40 1 0.000000298 0.000000048 -0.000000119 41 1 0.000000589 0.000000914 0.000000340 42 1 0.000000758 0.000001015 0.000000363 43 1 0.000000300 0.000000268 0.000000042 44 1 -0.000000519 -0.000000235 0.000000092 45 1 -0.000000564 -0.000000260 0.000000104 46 1 0.000000916 0.000000059 -0.000000481 47 1 0.000000914 -0.000000395 -0.000000855 48 1 0.000000949 0.000000029 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001366 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000055 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -1.10D-10 DEPred=-1.40D-11 R= 7.87D+00 Trust test= 7.87D+00 RLast= 7.42D-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 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-6.34808570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A60 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A61 2.09116 -0.00000 0.00000 -0.00000 -0.00000 2.09116 A62 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 -0.00000 2.10818 A64 2.08135 -0.00000 0.00000 -0.00000 -0.00000 2.08135 A65 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A66 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A67 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A68 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 A69 2.09477 -0.00000 0.00000 -0.00000 -0.00000 2.09477 A70 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A71 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A72 2.07166 -0.00000 0.00000 -0.00000 -0.00000 2.07166 A73 2.07604 -0.00000 0.00000 -0.00000 -0.00000 2.07604 A74 2.13548 0.00000 0.00000 0.00000 0.00000 2.13548 A75 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A76 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A77 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00363 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00001 0.00001 -0.00517 D11 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13879 D12 -3.10432 0.00000 0.00000 0.00000 0.00000 -3.10432 D13 0.04525 -0.00000 0.00000 -0.00000 -0.00000 0.04525 D14 -1.58356 -0.00000 0.00000 0.00000 0.00000 -1.58356 D15 2.55361 -0.00000 0.00000 0.00000 0.00000 2.55361 D16 0.51161 -0.00000 0.00000 0.00000 0.00000 0.51161 D17 1.51154 0.00000 0.00000 0.00001 0.00001 1.51155 D18 -0.63448 0.00000 0.00000 0.00001 0.00001 -0.63446 D19 -2.67648 0.00000 0.00000 0.00001 0.00001 -2.67647 D20 -0.00107 0.00000 0.00000 0.00001 0.00001 -0.00107 D21 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D22 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D23 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D24 0.00415 -0.00000 0.00000 -0.00001 -0.00001 0.00414 D25 3.13741 0.00000 0.00000 0.00000 0.00000 3.13741 D26 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D28 0.01294 -0.00000 0.00000 -0.00000 -0.00000 0.01294 D29 3.13921 0.00000 0.00000 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-0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.459534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972964 6.685672 2 9 0 -2.018490 10.802727 2.800189 3 9 0 2.366574 9.395218 -0.054848 4 8 0 1.083377 8.432579 4.455565 5 7 0 1.115332 11.190449 5.099053 6 7 0 2.097016 10.918152 5.982103 7 7 0 2.730054 12.575641 4.579135 8 7 0 -0.484681 7.382122 6.489046 9 7 0 3.758512 4.215869 11.982161 10 6 0 3.039212 11.773534 5.629296 11 6 0 1.511149 12.175289 4.271205 12 6 0 -0.112706 10.433346 5.106643 13 6 0 -0.057032 9.194294 4.172750 14 6 0 -1.349038 8.335054 4.371637 15 6 0 -1.352173 7.108866 3.451824 16 6 0 -1.469124 7.889810 5.802129 17 6 0 -2.181894 7.279902 8.045553 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977801 4.698291 11.269392 20 6 0 0.125556 6.445500 8.681324 21 6 0 -0.111898 6.374188 10.061047 22 6 0 0.817384 5.800582 10.912230 23 6 0 2.015282 5.290115 10.393831 24 6 0 2.267859 5.364716 9.018328 25 6 0 1.329324 5.937639 8.175089 26 6 0 0.056486 9.651384 2.723854 27 6 0 1.173931 9.306747 1.963450 28 6 0 1.281480 9.742303 0.651785 29 6 0 0.308408 10.522353 0.047122 30 6 0 -0.810996 10.873872 0.793771 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982967 11.823856 6.155269 33 1 0 0.886142 12.564629 3.479445 34 1 0 0.931539 8.013625 5.323169 35 1 0 -2.212459 8.963228 4.133946 36 1 0 -2.731946 7.071857 8.951962 37 1 0 -1.024015 6.787112 10.479758 38 1 0 0.627643 5.752017 11.979097 39 1 0 3.196197 4.971153 8.618310 40 1 0 1.519943 5.990339 7.109038 41 1 0 1.954613 8.701581 2.407149 42 1 0 0.428274 10.844593 -0.981050 43 1 0 -1.604697 11.481727 0.373491 44 1 0 -0.937380 11.088955 4.820663 45 1 0 -0.265813 10.108330 6.137467 46 1 0 -0.463408 6.500619 3.634179 47 1 0 -2.239518 6.496784 3.633176 48 1 0 -1.354679 7.415215 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430687 3.905886 5.599210 2.832127 0.000000 6 N 5.895803 5.203392 6.231914 3.088017 1.348193 7 N 7.617023 5.371829 5.632140 4.460020 2.190068 8 N 2.554162 5.259351 7.416520 2.774403 4.358380 9 N 9.345095 12.691299 13.177735 9.032532 10.149302 10 C 7.181372 5.875939 6.198251 4.045357 2.079052 11 C 6.595167 4.062778 5.212991 3.771586 1.346074 12 C 4.082156 3.014662 5.819409 2.420245 1.442685 13 C 4.030378 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841294 15 C 3.714196 3.809621 5.599396 2.948155 5.045916 16 C 1.736538 4.218831 7.161216 2.936510 4.250641 17 C 1.714008 6.320668 9.527834 4.987852 5.903045 18 C 2.541483 6.340432 8.785208 4.086974 5.318441 19 C 8.186117 11.573870 12.274898 7.997624 9.148223 20 C 3.980877 7.626933 9.489135 4.766858 6.027177 21 C 4.697982 8.715911 10.844389 6.089916 7.023094 22 C 6.071661 9.943281 11.644664 6.977584 7.932998 23 C 6.761598 10.213893 11.231659 6.782811 7.978629 24 C 6.292321 9.306450 9.928606 5.624374 7.115349 25 C 4.977392 7.985392 8.986801 4.485540 6.090960 26 C 5.255758 2.374225 3.622611 2.353469 3.021828 27 C 6.417352 3.623484 2.346008 2.642538 3.658384 28 C 7.585747 4.077983 1.340607 4.027824 4.680057 29 C 7.827121 3.615584 2.348804 4.939849 5.159408 30 C 6.910543 2.342822 3.606040 4.791377 4.727199 31 C 5.590319 1.354131 4.064713 3.680789 3.696748 32 H 7.958651 6.951026 6.861236 4.774660 3.120917 33 H 6.794831 3.464473 4.972733 4.250359 2.136359 34 H 4.125040 4.779874 5.735084 0.975353 3.190019 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827097 37 H 4.422244 8.722954 11.369970 6.590869 7.274487 38 H 6.770292 10.805741 12.693014 7.999789 8.783472 39 H 7.118045 9.749398 9.771606 5.811534 7.442769 40 H 4.918925 7.365173 7.976920 3.632636 5.589713 41 H 6.558010 4.511634 2.590806 2.242192 3.761011 42 H 8.860999 4.504017 2.591438 5.983624 6.128566 43 H 7.348245 2.553650 4.506439 5.760762 5.460252 44 H 4.157623 2.309337 6.128251 3.357542 2.073989 45 H 3.482603 3.832948 6.766295 2.730796 2.038835 46 H 4.209661 4.649941 5.476899 2.607621 5.160696 47 H 3.466770 4.391340 6.574080 3.932589 5.952672 48 H 4.608273 3.474729 4.879400 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407455 6.399603 0.000000 9 N 9.147779 11.213755 7.629165 0.000000 10 C 1.320563 1.357126 5.695744 9.899222 0.000000 11 C 2.202454 1.319406 5.645938 11.307601 2.083457 12 C 2.425765 3.598468 3.370367 10.045700 3.464658 13 C 3.299297 4.400739 2.971882 10.016486 4.284942 14 C 4.597965 5.887667 2.477623 10.048623 5.715032 15 C 5.727990 6.915275 3.170478 10.356408 6.766445 16 C 4.681944 6.409822 1.303353 8.889253 5.953006 17 C 5.983624 8.011750 2.305145 7.757165 7.300068 18 C 5.197025 7.331405 1.377311 6.860092 6.498358 19 C 8.210839 10.337967 6.484091 1.162016 9.048399 20 C 5.583642 7.822403 2.460840 5.391210 6.796486 21 C 6.493435 8.751347 3.730159 4.830020 7.663084 22 C 7.220328 9.469309 4.874546 3.508034 8.277806 23 C 7.151561 9.348822 5.086615 2.591456 8.110731 24 C 6.331548 8.480418 4.247785 3.510869 7.290643 25 C 5.495821 7.678281 2.867034 4.833140 6.592606 26 C 4.047795 4.375078 4.429344 11.356323 4.673517 27 C 4.426994 4.466429 5.190009 11.531334 4.796117 28 C 5.519058 5.054726 6.539373 12.847357 5.656071 29 C 6.211261 5.533489 7.210301 13.932699 6.339038 30 C 5.947879 5.455642 6.688419 13.798169 6.246262 31 C 4.934772 4.898439 5.362025 12.575457 5.464413 32 H 2.099310 2.149225 6.308748 9.585641 1.081598 33 H 3.231160 2.146963 6.147783 12.257589 3.143788 34 H 3.198250 4.959862 1.940038 8.170490 4.321217 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850761 8.902062 3.348495 7.711344 8.151819 37 H 6.858223 9.078405 4.070712 5.633921 8.056128 38 H 8.050586 10.283064 5.833966 3.487421 9.077131 39 H 6.597316 8.623251 4.888292 3.493156 7.431772 40 H 5.087862 7.157582 2.517929 5.648651 6.159802 41 H 4.208771 4.508566 4.934877 10.726439 4.582082 42 H 7.160699 6.261819 8.283993 14.935706 7.167747 43 H 6.743651 6.137928 7.447229 14.707751 7.019582 44 H 3.253563 3.964674 4.090117 10.980791 4.115315 45 H 2.502580 4.182253 2.757485 9.223705 3.735550 46 H 5.619885 6.927989 2.987937 9.629823 6.637204 47 H 6.623554 7.908476 3.466882 10.530170 7.726162 48 H 6.082403 6.931893 4.177892 11.320037 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369750 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876959 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200631 4.781521 4.814410 3.912116 4.671192 18 C 6.653074 4.379661 4.269475 3.668593 4.344504 19 C 10.345588 8.967807 8.932334 8.917769 9.256021 20 C 7.362031 5.360786 5.283602 4.931353 5.474615 21 C 8.355198 6.404911 6.529016 6.143687 6.764604 22 C 9.231545 7.485480 7.596215 7.341409 7.878848 23 C 9.227477 7.676947 7.631445 7.540366 7.927110 24 C 8.336168 6.830767 6.599274 6.595194 6.865323 25 C 7.360819 5.630825 5.342893 5.233303 5.556207 26 C 3.298550 2.513518 1.523521 2.534445 2.996441 27 C 3.697023 3.578312 2.531584 3.620624 3.664306 28 C 4.367193 4.718798 3.806458 4.768362 4.659543 29 C 4.692724 5.077796 4.349494 5.121800 5.099159 30 C 4.379337 4.391188 3.847978 4.419978 4.640408 31 C 3.689191 3.108519 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212156 6.616900 7.616001 33 H 1.081251 2.861439 3.567829 4.866348 5.897132 34 H 4.331516 2.644311 1.922164 2.491939 3.088019 35 H 4.919495 2.741596 2.168124 1.093890 2.155003 36 H 8.121476 5.739905 5.873736 4.948482 5.670684 37 H 8.602653 6.557124 6.819672 6.309588 7.042945 38 H 10.072269 8.348268 8.559036 8.273620 8.858617 39 H 8.581159 7.288086 6.941284 7.071720 7.207640 40 H 6.804924 5.139595 4.623199 4.606745 4.782820 41 H 3.967116 3.815767 2.721549 3.861044 3.816140 42 H 5.525356 6.125503 5.433292 6.173158 6.064323 43 H 5.038026 5.072265 4.697019 5.094319 5.353673 44 H 2.734469 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042066 4.213963 2.776885 2.166411 1.092301 47 H 6.835204 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027774 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941107 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300167 6.765642 27 C 4.871232 7.236134 6.556594 10.540036 7.376696 28 C 6.125651 8.527965 7.909056 11.876580 8.756630 29 C 6.573432 8.982761 8.551637 12.922256 9.550058 30 C 5.866976 8.208795 7.960307 12.737009 9.094014 31 C 4.524782 6.846640 6.606909 11.493846 7.764301 32 H 6.732513 7.888359 6.999160 8.828267 7.084299 33 H 5.726786 7.628272 7.211461 11.266658 8.067328 34 H 2.451105 4.200380 3.185383 7.108882 3.792866 35 H 2.118397 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826415 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069585 4.647754 2.671565 3.407098 39 H 6.181801 5.880667 4.631872 2.674021 3.406832 40 H 3.774986 4.030339 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280208 9.778169 6.913799 42 H 7.638218 10.049854 9.628576 13.940963 10.620976 43 H 6.510788 8.766358 8.659655 13.628461 9.868002 44 H 3.388298 5.143697 5.011401 9.887130 6.131576 45 H 2.546025 3.913076 3.528334 8.131802 4.476684 46 H 2.764294 4.797989 4.187317 8.566609 5.081692 47 H 2.690425 4.481703 4.391623 9.421613 5.574944 48 H 3.434131 5.704594 5.400960 10.235583 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037585 9.080592 9.038036 7.930076 6.717736 27 C 8.707716 9.617743 9.376168 8.155219 7.068203 28 C 10.090585 11.001331 10.736289 9.493959 8.430769 29 C 10.847241 11.857688 11.719391 10.532009 9.387530 30 C 10.325613 11.435606 11.459814 10.366942 9.134069 31 C 8.970760 10.104154 10.188848 9.147720 7.883564 32 H 7.856329 8.302375 8.032868 7.270433 6.765283 33 H 9.090387 10.050042 10.099616 9.188423 8.134032 34 H 5.120938 6.012337 5.856929 4.738847 3.549845 35 H 6.800442 8.070156 8.399507 7.541865 6.166786 36 H 2.929414 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262528 9.057896 8.684979 7.412184 6.426468 42 H 11.924941 12.924533 12.757693 11.549922 10.427127 43 H 11.052789 12.215028 12.322643 11.275980 10.010511 44 H 7.097329 8.255500 8.567670 7.788509 6.551807 45 H 5.418670 6.521378 6.821673 6.100879 4.908261 46 H 6.437715 7.422972 7.300830 6.143221 4.914336 47 H 6.771951 7.925527 8.078727 7.113220 5.803296 48 H 7.827887 8.929390 8.929056 7.816107 6.534948 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638960 6.474507 7.246085 7.254668 33 H 3.121897 3.604838 4.014658 4.035531 3.598858 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312034 9.598532 10.022268 9.203339 37 H 8.338200 9.149154 10.518437 11.160971 10.515004 38 H 10.059364 10.641790 12.027380 12.854184 12.386064 39 H 8.155180 8.195981 9.481326 10.612277 10.588819 40 H 5.897016 6.131506 7.471962 8.478068 8.316535 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974614 4.910840 4.965855 4.034611 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320588 3.653296 4.737914 5.443990 5.226287 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188237 3.928231 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506814 0.000000 33 H 3.109047 4.159219 0.000000 34 H 4.433170 4.951916 4.910501 0.000000 35 H 2.824019 7.117039 4.795809 3.492953 0.000000 36 H 7.843565 8.688674 8.556258 5.241774 5.201964 37 H 9.137463 8.315038 9.275386 5.649685 6.813018 38 H 11.038929 9.057726 10.895989 7.036235 8.940047 39 H 9.446167 7.324283 9.455431 5.024268 8.080826 40 H 7.124834 6.403600 7.536375 2.762107 5.623172 41 H 3.368415 5.283107 4.149047 3.165933 4.518271 42 H 3.389596 8.032549 4.802519 6.928985 6.056087 43 H 2.135099 8.047857 4.126004 6.554353 4.566534 44 H 2.794038 5.150832 2.702167 3.633597 2.572183 45 H 4.099029 4.582082 3.798090 2.546473 3.019071 46 H 4.247933 7.379906 6.214294 2.662283 3.061599 47 H 4.429264 8.570763 6.827307 3.900318 2.516912 48 H 3.068388 7.874455 5.718107 3.756727 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309171 0.000000 38 H 4.710877 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758635 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815011 10.103611 7.350928 5.444955 42 H 11.085362 12.244281 13.926215 11.589065 9.497634 43 H 9.711221 11.158550 13.134040 11.550464 9.235059 44 H 6.035328 7.109059 9.065064 8.302776 6.104997 45 H 4.819063 5.519135 7.341686 6.673131 4.592464 46 H 5.809595 6.874468 8.449169 6.369737 4.033449 47 H 5.372400 6.959700 8.856053 7.531674 5.145061 48 H 6.701140 8.108013 9.919668 8.081803 5.695760 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965282 4.514080 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492372 6.400433 6.061853 4.762901 4.395575 47 H 4.894385 6.878346 5.989842 4.918712 4.817702 48 H 3.550517 5.137170 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0210946055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000017 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3133 2917. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3351 930. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000091 -0.000001103 -0.000000717 2 9 -0.000000093 -0.000000194 -0.000000177 3 9 0.000000928 0.000001387 0.000000580 4 8 0.000000278 0.000000471 -0.000000003 5 7 -0.000000954 0.000000561 0.000001071 6 7 -0.000000594 0.000000019 0.000000245 7 7 -0.000000868 0.000001026 0.000001378 8 7 0.000000046 -0.000000383 -0.000000509 9 7 -0.000000318 -0.000000120 0.000000033 10 6 -0.000000991 0.000000847 0.000001184 11 6 -0.000000443 -0.000000084 0.000000404 12 6 -0.000000400 0.000000098 0.000000304 13 6 0.000000141 0.000000107 0.000000019 14 6 0.000000285 -0.000000332 -0.000000394 15 6 0.000000789 -0.000000128 -0.000000552 16 6 0.000000151 -0.000000527 -0.000000382 17 6 -0.000000331 -0.000001053 -0.000000719 18 6 -0.000000117 -0.000000574 -0.000000536 19 6 -0.000000343 0.000000000 -0.000000168 20 6 -0.000000141 -0.000000557 -0.000000356 21 6 -0.000000365 -0.000000877 -0.000000270 22 6 -0.000000308 -0.000000795 -0.000000401 23 6 -0.000000164 -0.000000392 -0.000000021 24 6 0.000000094 -0.000000062 0.000000171 25 6 0.000000152 -0.000000146 -0.000000245 26 6 0.000000324 0.000000321 0.000000134 27 6 0.000000498 0.000000758 0.000000357 28 6 0.000000714 0.000001010 0.000000305 29 6 0.000000616 0.000000797 0.000000340 30 6 0.000000368 0.000000401 0.000000166 31 6 0.000000293 0.000000222 -0.000000061 32 1 -0.000001037 0.000000870 0.000001278 33 1 -0.000000676 0.000000457 0.000000680 34 1 0.000000134 0.000000119 0.000000122 35 1 0.000000170 -0.000000452 -0.000000467 36 1 -0.000000388 -0.000001338 -0.000000887 37 1 -0.000000631 -0.000001152 -0.000000573 38 1 -0.000000678 -0.000000934 -0.000000437 39 1 0.000000245 0.000000314 0.000000052 40 1 0.000000330 0.000000087 -0.000000157 41 1 0.000000617 0.000000875 0.000000401 42 1 0.000000769 0.000001010 0.000000382 43 1 0.000000316 0.000000266 0.000000035 44 1 -0.000000561 -0.000000247 0.000000160 45 1 -0.000000559 -0.000000270 0.000000107 46 1 0.000000924 0.000000084 -0.000000482 47 1 0.000000931 -0.000000406 -0.000000862 48 1 0.000000938 0.000000018 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001387 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000070 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 9.96D-11 DEPred=-1.46D-11 R=-6.82D+00 Trust test=-6.82D+00 RLast= 7.21D-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 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.09955754D-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= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.851034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961781 7.972959 6.685675 2 9 0 -2.018488 10.802737 2.800189 3 9 0 2.366567 9.395200 -0.054848 4 8 0 1.083370 8.432576 4.455565 5 7 0 1.115343 11.190444 5.099049 6 7 0 2.097024 10.918144 5.982100 7 7 0 2.730077 12.575619 4.579122 8 7 0 -0.484686 7.382131 6.489052 9 7 0 3.758522 4.215884 11.982158 10 6 0 3.039226 11.773520 5.629291 11 6 0 1.511173 12.175268 4.271187 12 6 0 -0.112700 10.433350 5.106643 13 6 0 -0.057035 9.194296 4.172752 14 6 0 -1.349045 8.335063 4.371643 15 6 0 -1.352191 7.108876 3.451829 16 6 0 -1.469130 7.889817 5.802135 17 6 0 -2.181901 7.279894 8.045554 18 6 0 -0.861545 7.036549 7.767933 19 6 0 2.977809 4.698306 11.269391 20 6 0 0.125554 6.445502 8.681326 21 6 0 -0.111924 6.374134 10.061042 22 6 0 0.817361 5.800533 10.912224 23 6 0 2.015287 5.290125 10.393831 24 6 0 2.267888 5.364781 9.018336 25 6 0 1.329348 5.937699 8.175098 26 6 0 0.056483 9.651383 2.723855 27 6 0 1.173924 9.306739 1.963451 28 6 0 1.281475 9.742292 0.651784 29 6 0 0.308408 10.522347 0.047121 30 6 0 -0.810994 10.873873 0.793771 31 6 0 -0.916156 10.437342 2.103754 32 1 0 3.982979 11.823842 6.155268 33 1 0 0.886171 12.564604 3.479421 34 1 0 0.931532 8.013623 5.323169 35 1 0 -2.212463 8.963243 4.133956 36 1 0 -2.731955 7.071845 8.951961 37 1 0 -1.024064 6.787010 10.479751 38 1 0 0.627600 5.751924 11.979085 39 1 0 3.196247 4.971264 8.618322 40 1 0 1.519987 5.990439 7.109052 41 1 0 1.954604 8.701569 2.407151 42 1 0 0.428274 10.844585 -0.981051 43 1 0 -1.604692 11.481732 0.373490 44 1 0 -0.937371 11.088963 4.820666 45 1 0 -0.265805 10.108335 6.137468 46 1 0 -0.463426 6.500627 3.634176 47 1 0 -2.239536 6.496795 3.633187 48 1 0 -1.354705 7.415225 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898413 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641971 4.240219 4.787177 0.000000 5 N 5.430703 3.905889 5.599207 2.832124 0.000000 6 N 5.895816 5.203395 6.231914 3.088017 1.348193 7 N 7.617040 5.371832 5.632129 4.460012 2.190068 8 N 2.554161 5.259354 7.416516 2.774401 4.358377 9 N 9.345096 12.691298 13.177723 9.032527 10.149289 10 C 7.181386 5.875943 6.198251 4.045357 2.079053 11 C 6.595185 4.062780 5.212970 3.771571 1.346074 12 C 4.082172 3.014665 5.819408 2.420244 1.442685 13 C 4.030385 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001173 5.875669 2.435816 3.841293 15 C 3.714187 3.809619 5.599395 2.948157 5.045915 16 C 1.736538 4.218836 7.161215 2.936511 4.250643 17 C 1.714008 6.320679 9.527833 4.987855 5.903059 18 C 2.541483 6.340439 8.785206 4.086975 5.318446 19 C 8.186119 11.573869 12.274886 7.997618 9.148210 20 C 3.980877 7.626938 9.489130 4.766857 6.027177 21 C 4.697981 8.715933 10.844399 6.089933 7.023133 22 C 6.071661 9.943299 11.644670 6.977597 7.933028 23 C 6.761600 10.213895 11.231649 6.782807 7.978620 24 C 6.292324 9.306436 9.928579 5.624352 7.115302 25 C 4.977395 7.985377 8.986776 4.485515 6.090911 26 C 5.255763 2.374225 3.622611 2.353468 3.021827 27 C 6.417354 3.623484 2.346008 2.642535 3.658381 28 C 7.585750 4.077983 1.340607 4.027822 4.680054 29 C 7.827127 3.615584 2.348804 4.939847 5.159406 30 C 6.910552 2.342822 3.606040 4.791376 4.727199 31 C 5.590328 1.354131 4.064713 3.680789 3.696748 32 H 7.958664 6.951030 6.861241 4.774663 3.120917 33 H 6.794851 3.464473 4.972701 4.250341 2.136359 34 H 4.125041 4.779874 5.735081 0.975353 3.190016 35 H 2.837854 2.280417 6.220947 3.353738 4.118996 36 H 2.449669 7.229999 10.607333 6.051931 6.827114 37 H 4.422243 8.722993 11.369996 6.590901 7.274561 38 H 6.770291 10.805768 12.693030 7.999810 8.783523 39 H 7.118048 9.749370 9.771564 5.811496 7.442691 40 H 4.918931 7.365142 7.976877 3.632583 5.589624 41 H 6.558009 4.511634 2.590806 2.242188 3.761006 42 H 8.861005 4.504017 2.591438 5.983622 6.128564 43 H 7.348256 2.553651 4.506439 5.760761 5.460252 44 H 4.157641 2.309343 6.128253 3.357542 2.073990 45 H 3.482621 3.832953 6.766294 2.730795 2.038834 46 H 4.209654 4.649936 5.476889 2.607621 5.160692 47 H 3.466754 4.391342 6.574081 3.932589 5.952671 48 H 4.608263 3.474723 4.879406 3.345553 5.255733 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407451 6.399598 0.000000 9 N 9.147763 11.213733 7.629165 0.000000 10 C 1.320563 1.357126 5.695739 9.899201 0.000000 11 C 2.202454 1.319406 5.645931 11.307584 2.083457 12 C 2.425764 3.598468 3.370365 10.045693 3.464658 13 C 3.299298 4.400735 2.971881 10.016482 4.284943 14 C 4.597964 5.887665 2.477623 10.048623 5.715032 15 C 5.727991 6.915271 3.170482 10.356414 6.766446 16 C 4.681945 6.409823 1.303353 8.889253 5.953007 17 C 5.983637 8.011765 2.305145 7.757167 7.300080 18 C 5.197029 7.331409 1.377311 6.860092 6.498361 19 C 8.210823 10.337946 6.484091 1.162016 9.048379 20 C 5.583641 7.822401 2.460840 5.391210 6.796483 21 C 6.493477 8.751390 3.730164 4.830019 7.663128 22 C 7.220361 9.469343 4.874549 3.508034 8.277841 23 C 7.151549 9.348807 5.086616 2.591456 8.110716 24 C 6.331491 8.480356 4.247781 3.510868 7.290579 25 C 5.495762 7.678220 2.867029 4.833140 6.592543 26 C 4.047796 4.375074 4.429343 11.356317 4.673519 27 C 4.426995 4.466421 5.190006 11.531325 4.796118 28 C 5.519059 5.054717 6.539371 12.847347 5.656072 29 C 6.211262 5.533483 7.210300 13.932691 6.339040 30 C 5.947881 5.455639 6.688420 13.798163 6.246264 31 C 4.934774 4.898437 5.362025 12.575453 5.464415 32 H 2.099310 2.149225 6.308743 9.585617 1.081598 33 H 3.231160 2.146964 6.147776 12.257572 3.143788 34 H 3.198251 4.959856 1.940035 8.170486 4.321217 35 H 5.080252 6.138089 3.321386 10.944604 6.141167 36 H 6.850776 8.902080 3.348495 7.711349 8.151835 37 H 6.858303 9.078490 4.070722 5.633919 8.056213 38 H 8.050643 10.283125 5.833971 3.487420 9.077193 39 H 6.597223 8.623148 4.888286 3.493157 7.431666 40 H 5.087757 7.157475 2.517920 5.648650 6.159692 41 H 4.208771 4.508556 4.934872 10.726428 4.582082 42 H 7.160699 6.261813 8.283992 14.935696 7.167748 43 H 6.743652 6.137927 7.447230 14.707746 7.019584 44 H 3.253562 3.964677 4.090115 10.980784 4.115315 45 H 2.502577 4.182253 2.757483 9.223697 3.735547 46 H 5.619886 6.927980 2.987945 9.629834 6.637203 47 H 6.623554 7.908472 3.466883 10.530174 7.726162 48 H 6.082408 6.931892 4.177896 11.320045 6.979333 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369741 1.552580 0.000000 14 C 4.789375 2.543930 1.564330 0.000000 15 C 5.876949 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965328 2.520033 1.502987 2.479412 17 C 7.200647 4.781535 4.814415 3.912116 4.671186 18 C 6.653078 4.379667 4.269477 3.668593 4.344504 19 C 10.345571 8.967800 8.932329 8.917769 9.256027 20 C 7.362030 5.360788 5.283602 4.931354 5.474617 21 C 8.355238 6.404943 6.529034 6.143693 6.764600 22 C 9.231576 7.485504 7.596228 7.341414 7.878846 23 C 9.227464 7.676943 7.631442 7.540367 7.927116 24 C 8.336113 6.830734 6.599254 6.595190 6.865337 25 C 7.360764 5.630790 5.342870 5.233299 5.556220 26 C 3.298538 2.513518 1.523521 2.534446 2.996440 27 C 3.697004 3.578311 2.531584 3.620624 3.664305 28 C 4.367174 4.718798 3.806458 4.768363 4.659542 29 C 4.692710 5.077796 4.349494 5.121802 5.099157 30 C 4.379328 4.391189 3.847979 4.419980 4.640406 31 C 3.689184 3.108521 2.562031 3.122546 3.617474 32 H 3.127793 4.450581 5.212158 6.616901 7.616005 33 H 1.081251 2.861440 3.567817 4.866340 5.897117 34 H 4.331505 2.644311 1.922164 2.491938 3.088020 35 H 4.919492 2.741595 2.168124 1.093890 2.155003 36 H 8.121496 5.739920 5.873741 4.948481 5.670677 37 H 8.602732 6.557184 6.819707 6.309600 7.042936 38 H 10.072325 8.348307 8.559059 8.273627 8.858611 39 H 8.581068 7.288031 6.941250 7.071712 7.207658 40 H 6.804826 5.139529 4.623155 4.606736 4.782844 41 H 3.967095 3.815766 2.721547 3.861043 3.816139 42 H 5.525341 6.125503 5.433292 6.173160 6.064322 43 H 5.038021 5.072267 4.697020 5.094322 5.353671 44 H 2.734475 1.091648 2.187361 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170090 46 H 6.042051 4.213962 2.776882 2.166411 1.092301 47 H 6.835196 4.710728 3.511545 2.171985 1.093121 48 H 5.861896 4.238157 2.825152 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719915 3.027771 2.501814 3.716848 1.401822 22 C 5.975463 4.404756 3.772669 2.451532 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941112 3.761870 2.452637 2.423041 25 C 4.156104 3.761269 2.484606 3.718625 1.401161 26 C 3.860883 6.241379 5.755246 10.300161 6.765642 27 C 4.871231 7.236135 6.556593 10.540028 7.376693 28 C 6.125651 8.527967 7.909055 11.876570 8.756627 29 C 6.573434 8.982765 8.551638 12.922248 9.550057 30 C 5.866979 8.208802 7.960310 12.737004 9.094015 31 C 4.524785 6.846647 6.606913 11.493842 7.764303 32 H 6.732514 7.888371 6.999163 8.828244 7.084295 33 H 5.726785 7.628289 7.211465 11.266642 8.067326 34 H 2.451104 4.200381 3.185383 7.108878 3.792865 35 H 2.118398 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603452 2.937840 37 H 4.826423 2.740225 2.728120 4.582707 2.161615 38 H 6.864516 5.069581 4.647754 2.671565 3.407098 39 H 6.181797 5.880673 4.631872 2.674021 3.406832 40 H 3.774982 4.030348 2.683312 4.593830 2.150249 41 H 4.889459 7.136065 6.280204 9.778158 6.913793 42 H 7.638220 10.049858 9.628577 13.940954 10.620974 43 H 6.510792 8.766367 8.659660 13.628458 9.868004 44 H 3.388301 5.143711 5.011406 9.887123 6.131577 45 H 2.546029 3.913093 3.528341 8.131794 4.476686 46 H 2.764296 4.797986 4.187320 8.566619 5.081698 47 H 2.690421 4.481690 4.391618 9.421617 5.574942 48 H 3.434131 5.704588 5.400961 10.235591 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787388 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037602 9.080604 9.038033 7.930055 6.717715 27 C 8.707730 9.617752 9.376161 8.155194 7.068178 28 C 10.090598 11.001340 10.736282 9.493935 8.430746 29 C 10.847256 11.857699 11.719385 10.531987 9.387509 30 C 10.325631 11.435620 11.459811 10.366922 9.134050 31 C 8.970779 10.104169 10.188846 9.147702 7.883546 32 H 7.856374 8.302411 8.032851 7.270363 6.765216 33 H 9.090425 10.050072 10.099605 9.188372 8.133982 34 H 5.120953 6.012349 5.856926 4.738826 3.549820 35 H 6.800448 8.070160 8.399507 7.541860 6.166780 36 H 2.929407 4.249295 5.271606 5.283645 4.287655 37 H 1.085257 2.133311 3.389056 3.872391 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262538 9.057903 8.684970 7.412157 6.426441 42 H 11.924955 12.924544 12.757687 11.549899 10.427106 43 H 11.052809 12.215043 12.322642 11.275963 10.010494 44 H 7.097360 8.255523 8.567666 7.788478 6.551775 45 H 5.418705 6.521403 6.821668 6.100845 4.908223 46 H 6.437714 7.422973 7.300840 6.143240 4.914356 47 H 6.771934 7.925514 8.078730 7.113238 5.803316 48 H 7.827886 8.929390 8.929064 7.816121 6.534961 26 27 28 29 30 26 C 0.000000 27 C 1.394872 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638965 6.474512 7.246090 7.254672 33 H 3.121877 3.604809 4.014628 4.035506 3.598841 34 H 3.194433 3.608131 4.993255 5.875258 5.633193 35 H 2.758630 4.036917 4.994001 5.048546 4.095297 36 H 7.295115 8.312034 9.598533 10.022272 9.203345 37 H 8.338233 9.149183 10.518466 11.161002 10.515039 38 H 10.059386 10.641809 12.027399 12.854204 12.386087 39 H 8.155145 8.195941 9.481286 10.612240 10.588786 40 H 5.896975 6.131461 7.471921 8.478029 8.316500 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974616 4.910843 4.965858 4.034615 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320581 3.653287 4.737904 5.443981 5.226278 47 H 4.006247 4.726046 5.640880 5.962965 5.409420 48 H 2.663621 3.188242 3.928235 4.239075 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109033 4.159219 0.000000 34 H 4.433170 4.951918 4.910488 0.000000 35 H 2.824022 7.117038 4.795805 3.492951 0.000000 36 H 7.843573 8.688689 8.556280 5.241776 5.201964 37 H 9.137499 8.315125 9.275462 5.649714 6.813031 38 H 11.038953 9.057792 10.896042 7.036254 8.940055 39 H 9.446135 7.324167 9.455346 5.024234 8.080816 40 H 7.124798 6.403485 7.536284 2.762052 5.623161 41 H 3.368415 5.283112 4.149018 3.165929 4.518271 42 H 3.389596 8.032554 4.802494 6.928983 6.056091 43 H 2.135099 8.047861 4.125993 6.554352 4.566539 44 H 2.794042 5.150831 2.702176 3.633597 2.572182 45 H 4.099031 4.582079 3.798094 2.546471 3.019069 46 H 4.247927 7.379908 6.214272 2.662285 3.061599 47 H 4.429267 8.570764 6.827297 3.900317 2.516915 48 H 3.068385 7.874463 5.718090 3.756732 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309148 0.000000 38 H 4.710869 2.459146 0.000000 39 H 6.298201 4.957103 4.301407 0.000000 40 H 4.758651 4.297479 4.956860 2.475169 0.000000 41 H 8.213061 8.815036 10.103626 7.350885 5.444905 42 H 11.085366 12.244312 13.926236 11.589027 9.497596 43 H 9.711230 11.158586 13.134065 11.550432 9.235027 44 H 6.035343 7.109118 9.065102 8.302725 6.104938 45 H 4.819080 5.519200 7.341728 6.673076 4.592395 46 H 5.809591 6.874461 8.449165 6.369762 4.033483 47 H 5.372384 6.959671 8.856032 7.531703 5.145099 48 H 6.701132 8.108008 9.919666 8.081820 5.695780 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965285 4.514085 0.000000 45 H 4.563384 7.190072 6.074726 1.773867 0.000000 46 H 3.492364 6.400424 6.061846 4.762900 4.395576 47 H 4.894384 6.878348 5.989845 4.918714 4.817702 48 H 3.550524 5.137170 4.551637 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214597883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000026 -0.000009 0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3136 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 610. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000132 -0.000001005 -0.000000868 2 9 0.000000028 -0.000000232 -0.000000114 3 9 0.000000962 0.000001376 0.000000556 4 8 0.000000177 0.000000175 0.000000355 5 7 -0.000000188 -0.000000138 -0.000000088 6 7 -0.000000938 0.000000864 0.000001437 7 7 -0.000000918 0.000000448 0.000000813 8 7 0.000000149 -0.000000343 -0.000000195 9 7 -0.000000153 -0.000000069 0.000000136 10 6 -0.000000791 0.000000457 0.000000885 11 6 -0.000001002 0.000001257 0.000001355 12 6 -0.000000474 -0.000000291 0.000000075 13 6 0.000000050 0.000000091 0.000000025 14 6 0.000000268 -0.000000209 -0.000000367 15 6 0.000000825 -0.000000147 -0.000000614 16 6 0.000000029 -0.000000530 -0.000000608 17 6 -0.000000142 -0.000001065 -0.000000714 18 6 -0.000000107 -0.000000778 -0.000000431 19 6 -0.000000230 -0.000000371 0.000000037 20 6 -0.000000139 -0.000000540 -0.000000358 21 6 -0.000000490 -0.000000760 -0.000000547 22 6 -0.000000551 -0.000000632 -0.000000232 23 6 -0.000000162 -0.000000253 -0.000000207 24 6 0.000000047 -0.000000006 -0.000000296 25 6 0.000000105 -0.000000191 -0.000000130 26 6 0.000000249 0.000000382 0.000000091 27 6 0.000000596 0.000000755 0.000000212 28 6 0.000000684 0.000000957 0.000000491 29 6 0.000000637 0.000000856 0.000000258 30 6 0.000000402 0.000000425 0.000000032 31 6 0.000000121 0.000000131 0.000000129 32 1 -0.000001012 0.000000836 0.000001283 33 1 -0.000000601 0.000000438 0.000000802 34 1 0.000000212 0.000000264 -0.000000058 35 1 0.000000162 -0.000000499 -0.000000484 36 1 -0.000000321 -0.000001355 -0.000000867 37 1 -0.000000598 -0.000001098 -0.000000547 38 1 -0.000000659 -0.000000902 -0.000000289 39 1 0.000000273 0.000000235 0.000000068 40 1 0.000000291 0.000000042 -0.000000122 41 1 0.000000589 0.000000921 0.000000337 42 1 0.000000752 0.000001012 0.000000375 43 1 0.000000291 0.000000272 0.000000046 44 1 -0.000000502 -0.000000221 0.000000069 45 1 -0.000000573 -0.000000249 0.000000133 46 1 0.000000919 0.000000050 -0.000000477 47 1 0.000000915 -0.000000388 -0.000000855 48 1 0.000000953 0.000000028 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001437 RMS 0.000000578 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 0.000000082 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= -5.73D-11 DEPred=-2.85D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.05D-04 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 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.55931558D-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= 2.41177662D-03 Quartic linear search produced a step of -0.14728. Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 -0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 -0.00000 0.00000 3.23900 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 -0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 0.00000 -0.00000 0.00000 0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 -0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 -0.00000 0.00000 0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 -0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 -0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 -0.00000 0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 -0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 -0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 -0.00000 0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 -0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 -0.00000 0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 -0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 -0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 -0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 -0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 -0.00000 0.00000 0.00000 2.63770 R45 2.61967 -0.00000 -0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 -0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 -0.00000 0.00000 0.00000 2.62809 R49 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 -0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 -0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 -0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 -0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 0.00000 -0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 -0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 -0.00000 0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85521 A18 1.92709 -0.00000 -0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 -0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 -0.00000 0.00000 0.00000 1.91270 A26 1.92543 -0.00000 -0.00000 0.00000 -0.00000 1.92543 A27 1.94420 0.00000 -0.00000 0.00000 0.00000 1.94420 A28 1.92806 -0.00000 -0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 -0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A34 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 -0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00430 D101 -3.12461 0.00000 -0.00000 0.00000 0.00000 -3.12461 D102 0.01295 0.00000 -0.00000 0.00000 0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 0.00000 -0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 -0.00000 0.00000 0.00000 -3.14091 D120 0.00163 -0.00000 -0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 -0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.915830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961779 7.972970 6.685679 2 9 0 -2.018488 10.802734 2.800187 3 9 0 2.366567 9.395198 -0.054850 4 8 0 1.083370 8.432576 4.455566 5 7 0 1.115343 11.190444 5.099050 6 7 0 2.097019 10.918150 5.982107 7 7 0 2.730081 12.575613 4.579120 8 7 0 -0.484686 7.382130 6.489052 9 7 0 3.758523 4.215880 11.982156 10 6 0 3.039225 11.773519 5.629294 11 6 0 1.511174 12.175268 4.271189 12 6 0 -0.112700 10.433350 5.106641 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349045 8.335063 4.371643 15 6 0 -1.352193 7.108876 3.451829 16 6 0 -1.469129 7.889819 5.802135 17 6 0 -2.181898 7.279906 8.045558 18 6 0 -0.861544 7.036553 7.767934 19 6 0 2.977809 4.698302 11.269389 20 6 0 0.125554 6.445504 8.681327 21 6 0 -0.111929 6.374122 10.061041 22 6 0 0.817356 5.800520 10.912222 23 6 0 2.015287 5.290123 10.393830 24 6 0 2.267893 5.364791 9.018336 25 6 0 1.329354 5.937712 8.175100 26 6 0 0.056483 9.651381 2.723853 27 6 0 1.173925 9.306737 1.963449 28 6 0 1.281475 9.742290 0.651783 29 6 0 0.308407 10.522344 0.047119 30 6 0 -0.810995 10.873869 0.793769 31 6 0 -0.916157 10.437339 2.103752 32 1 0 3.982978 11.823840 6.155272 33 1 0 0.886175 12.564603 3.479420 34 1 0 0.931531 8.013624 5.323170 35 1 0 -2.212463 8.963243 4.133956 36 1 0 -2.731951 7.071864 8.951967 37 1 0 -1.024073 6.786989 10.479750 38 1 0 0.627591 5.751901 11.979082 39 1 0 3.196256 4.971283 8.618323 40 1 0 1.519996 5.990461 7.109055 41 1 0 1.954605 8.701569 2.407149 42 1 0 0.428273 10.844581 -0.981053 43 1 0 -1.604694 11.481728 0.373487 44 1 0 -0.937371 11.088964 4.820662 45 1 0 -0.265807 10.108336 6.137466 46 1 0 -0.463425 6.500629 3.634172 47 1 0 -2.239535 6.496793 3.633193 48 1 0 -1.354713 7.415224 2.402882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641969 4.240219 4.787179 0.000000 5 N 5.430696 3.905891 5.599210 2.832125 0.000000 6 N 5.895806 5.203397 6.231925 3.088024 1.348193 7 N 7.617032 5.371835 5.632127 4.460009 2.190068 8 N 2.554161 5.259354 7.416518 2.774401 4.358378 9 N 9.345097 12.691298 13.177723 9.032526 10.149290 10 C 7.181377 5.875946 6.198256 4.045357 2.079053 11 C 6.595179 4.062784 5.212974 3.771573 1.346074 12 C 4.082166 3.014664 5.819408 2.420244 1.442685 13 C 4.030382 2.884147 4.877173 1.400259 2.493413 14 C 2.843727 3.001171 5.875670 2.435816 3.841293 15 C 3.714190 3.809617 5.599397 2.948158 5.045916 16 C 1.736538 4.218834 7.161216 2.936510 4.250642 17 C 1.714008 6.320675 9.527833 4.987853 5.903052 18 C 2.541484 6.340438 8.785207 4.086974 5.318444 19 C 8.186120 11.573870 12.274887 7.997618 9.148212 20 C 3.980877 7.626937 9.489132 4.766857 6.027176 21 C 4.697981 8.715938 10.844404 6.089936 7.023141 22 C 6.071661 9.943303 11.644674 6.977600 7.933036 23 C 6.761600 10.213895 11.231650 6.782807 7.978621 24 C 6.292325 9.306431 9.928576 5.624347 7.115294 25 C 4.977395 7.985372 8.986773 4.485509 6.090902 26 C 5.255762 2.374225 3.622611 2.353468 3.021830 27 C 6.417354 3.623484 2.346008 2.642537 3.658384 28 C 7.585750 4.077983 1.340607 4.027824 4.680057 29 C 7.827126 3.615584 2.348804 4.939848 5.159409 30 C 6.910549 2.342822 3.606040 4.791377 4.727202 31 C 5.590325 1.354131 4.064713 3.680789 3.696751 32 H 7.958654 6.951032 6.861247 4.774662 3.120917 33 H 6.794846 3.464478 4.972701 4.250341 2.136359 34 H 4.125038 4.779873 5.735082 0.975353 3.190017 35 H 2.837852 2.280415 6.220948 3.353738 4.118995 36 H 2.449668 7.229994 10.607333 6.051929 6.827104 37 H 4.422242 8.723001 11.370004 6.590908 7.274576 38 H 6.770290 10.805774 12.693036 7.999815 8.783535 39 H 7.118049 9.749363 9.771558 5.811487 7.442678 40 H 4.918932 7.365133 7.976870 3.632571 5.589605 41 H 6.558010 4.511634 2.590806 2.242190 3.761009 42 H 8.861004 4.504017 2.591437 5.983623 6.128568 43 H 7.348253 2.553651 4.506439 5.760762 5.460255 44 H 4.157635 2.309341 6.128251 3.357542 2.073990 45 H 3.482612 3.832950 6.766294 2.730795 2.038834 46 H 4.209662 4.649932 5.476886 2.607620 5.160692 47 H 3.466757 4.391343 6.574085 3.932588 5.952672 48 H 4.608263 3.474719 4.879413 3.345559 5.255738 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407452 6.399596 0.000000 9 N 9.147764 11.213731 7.629165 0.000000 10 C 1.320563 1.357126 5.695739 9.899199 0.000000 11 C 2.202454 1.319406 5.645932 11.307584 2.083457 12 C 2.425764 3.598468 3.370367 10.045696 3.464658 13 C 3.299302 4.400734 2.971882 10.016482 4.284944 14 C 4.597966 5.887664 2.477623 10.048623 5.715032 15 C 5.727996 6.915270 3.170482 10.356414 6.766447 16 C 4.681943 6.409820 1.303353 8.889253 5.953005 17 C 5.983626 8.011757 2.305144 7.757168 7.300070 18 C 5.197025 7.331405 1.377311 6.860093 6.498356 19 C 8.210825 10.337945 6.484091 1.162016 9.048378 20 C 5.583639 7.822397 2.460840 5.391211 6.796480 21 C 6.493484 8.751398 3.730166 4.830019 7.663135 22 C 7.220368 9.469350 4.874551 3.508034 8.277847 23 C 7.151550 9.348805 5.086616 2.591456 8.110714 24 C 6.331483 8.480343 4.247780 3.510869 7.290566 25 C 5.495752 7.678206 2.867027 4.833140 6.592529 26 C 4.047803 4.375074 4.429344 11.356317 4.673522 27 C 4.427004 4.466419 5.190008 11.531325 4.796121 28 C 5.519069 5.054716 6.539372 12.847347 5.656077 29 C 6.211270 5.533485 7.210300 13.932691 6.339045 30 C 5.947887 5.455642 6.688420 13.798163 6.246269 31 C 4.934779 4.898440 5.362026 12.575454 5.464419 32 H 2.099310 2.149225 6.308742 9.585615 1.081598 33 H 3.231160 2.146963 6.147778 12.257572 3.143788 34 H 3.198255 4.959853 1.940035 8.170486 4.321216 35 H 5.080252 6.138088 3.321386 10.944604 6.141166 36 H 6.850762 8.902070 3.348495 7.711351 8.151822 37 H 6.858316 9.078506 4.070725 5.633919 8.056228 38 H 8.050655 10.283139 5.833973 3.487421 9.077206 39 H 6.597210 8.623127 4.888284 3.493157 7.431647 40 H 5.087738 7.157451 2.517915 5.648650 6.159668 41 H 4.208781 4.508552 4.934874 10.726429 4.582085 42 H 7.160708 6.261814 8.283992 14.935697 7.167754 43 H 6.743657 6.137931 7.447231 14.707747 7.019589 44 H 3.253561 3.964678 4.090118 10.980787 4.115316 45 H 2.502575 4.182253 2.757484 9.223701 3.735547 46 H 5.619890 6.927975 2.987948 9.629836 6.637202 47 H 6.623556 7.908471 3.466878 10.530168 7.726162 48 H 6.082417 6.931895 4.177897 11.320047 6.979339 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965327 2.520033 1.502987 2.479412 17 C 7.200640 4.781529 4.814413 3.912116 4.671189 18 C 6.653076 4.379667 4.269477 3.668594 4.344506 19 C 10.345572 8.967803 8.932330 8.917769 9.256026 20 C 7.362029 5.360789 5.283602 4.931354 5.474618 21 C 8.355247 6.404952 6.529039 6.143695 6.764599 22 C 9.231583 7.485512 7.596233 7.341415 7.878845 23 C 9.227465 7.676945 7.631443 7.540367 7.927115 24 C 8.336104 6.830730 6.599250 6.595189 6.865337 25 C 7.360754 5.630783 5.342865 5.233297 5.556222 26 C 3.298542 2.513519 1.523521 2.534446 2.996440 27 C 3.697008 3.578311 2.531584 3.620625 3.664306 28 C 4.367178 4.718798 3.806458 4.768363 4.659543 29 C 4.692715 5.077796 4.349494 5.121802 5.099158 30 C 4.379333 4.391189 3.847979 4.419980 4.640405 31 C 3.689189 3.108521 2.562031 3.122545 3.617472 32 H 3.127793 4.450581 5.212159 6.616900 7.616006 33 H 1.081251 2.861440 3.567818 4.866342 5.897119 34 H 4.331505 2.644311 1.922164 2.491937 3.088021 35 H 4.919493 2.741593 2.168123 1.093890 2.155004 36 H 8.121486 5.739913 5.873738 4.948481 5.670681 37 H 8.602748 6.557198 6.819716 6.309604 7.042935 38 H 10.072338 8.348319 8.559065 8.273629 8.858609 39 H 8.581054 7.288023 6.941243 7.071709 7.207659 40 H 6.804807 5.139515 4.623145 4.606732 4.782846 41 H 3.967098 3.815766 2.721548 3.861044 3.816142 42 H 5.525346 6.125503 5.433292 6.173160 6.064322 43 H 5.038026 5.072266 4.697020 5.094321 5.353670 44 H 2.734475 1.091648 2.187361 2.820472 4.229288 45 H 3.303462 1.091639 2.176962 2.726909 4.170089 46 H 6.042050 4.213961 2.776880 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861902 4.238159 2.825155 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609111 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719916 3.027769 2.501814 3.716848 1.401822 22 C 5.975464 4.404755 3.772669 2.451533 2.423116 23 C 6.323230 5.204804 4.268666 1.429442 2.799762 24 C 5.539409 4.941114 3.761870 2.452637 2.423042 25 C 4.156103 3.761271 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755246 10.300162 6.765642 27 C 4.871232 7.236134 6.556593 10.540028 7.376694 28 C 6.125652 8.527966 7.909056 11.876571 8.756628 29 C 6.573434 8.982764 8.551638 12.922249 9.550058 30 C 5.866978 8.208800 7.960310 12.737005 9.094015 31 C 4.524784 6.846645 6.606912 11.493843 7.764303 32 H 6.732511 7.888359 6.999157 8.828242 7.084291 33 H 5.726785 7.628284 7.211464 11.266643 8.067326 34 H 2.451103 4.200379 3.185382 7.108878 3.792864 35 H 2.118397 4.258543 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603454 2.937841 37 H 4.826426 2.740222 2.728120 4.582707 2.161615 38 H 6.864517 5.069580 4.647754 2.671565 3.407098 39 H 6.181795 5.880675 4.631872 2.674021 3.406832 40 H 3.774979 4.030351 2.683312 4.593830 2.150249 41 H 4.889460 7.136066 6.280206 9.778159 6.913795 42 H 7.638220 10.049857 9.628577 13.940955 10.620975 43 H 6.510791 8.766364 8.659659 13.628458 9.868004 44 H 3.388301 5.143707 5.011407 9.887127 6.131579 45 H 2.546026 3.913085 3.528340 8.131799 4.476688 46 H 2.764300 4.797994 4.187326 8.566622 5.081702 47 H 2.690420 4.481691 4.391615 9.421611 5.574938 48 H 3.434131 5.704590 5.400962 10.235593 6.523068 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037606 9.080608 9.038033 7.930051 6.717710 27 C 8.707735 9.617756 9.376161 8.155191 7.068174 28 C 10.090603 11.001344 10.736283 9.493932 8.430742 29 C 10.847260 11.857703 11.719386 10.531983 9.387505 30 C 10.325635 11.435624 11.459811 10.366919 9.134045 31 C 8.970784 10.104173 10.188846 9.147699 7.883541 32 H 7.856380 8.302417 8.032848 7.270348 6.765200 33 H 9.090435 10.050080 10.099605 9.188364 8.133972 34 H 5.120957 6.012352 5.856926 4.738822 3.549814 35 H 6.800450 8.070162 8.399507 7.541858 6.166778 36 H 2.929403 4.249293 5.271607 5.283648 4.287659 37 H 1.085257 2.133311 3.389056 3.872391 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262544 9.057907 8.684971 7.412154 6.426437 42 H 11.924960 12.924548 12.757688 11.549896 10.427102 43 H 11.052813 12.215047 12.322642 11.275959 10.010490 44 H 7.097370 8.255532 8.567669 7.788475 6.551770 45 H 5.418715 6.521412 6.821672 6.100842 4.908217 46 H 6.437716 7.422975 7.300843 6.143244 4.914362 47 H 6.771926 7.925506 8.078724 7.113235 5.803314 48 H 7.827887 8.929391 8.929066 7.816124 6.534964 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649033 5.638968 6.474517 7.246095 7.254677 33 H 3.121879 3.604810 4.014629 4.035508 3.598845 34 H 3.194433 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036918 4.994001 5.048546 4.095296 36 H 7.295113 8.312034 9.598533 10.022271 9.203343 37 H 8.338242 9.149191 10.518474 11.161011 10.515047 38 H 10.059392 10.641815 12.027405 12.854211 12.386093 39 H 8.155138 8.195934 9.481280 10.612233 10.588779 40 H 5.896966 6.131453 7.471913 8.478021 8.316492 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910841 4.965856 4.034613 45 H 3.459109 4.487516 5.711462 6.131350 5.425714 46 H 3.320577 3.653283 4.737900 5.443976 5.226273 47 H 4.006248 4.726049 5.640884 5.962968 5.409423 48 H 2.663624 3.188249 3.928240 4.239077 3.853193 31 32 33 34 35 31 C 0.000000 32 H 6.506821 0.000000 33 H 3.109038 4.159219 0.000000 34 H 4.433170 4.951916 4.910487 0.000000 35 H 2.824021 7.117037 4.795807 3.492950 0.000000 36 H 7.843569 8.688674 8.556272 5.241773 5.201963 37 H 9.137507 8.315139 9.275478 5.649720 6.813035 38 H 11.038959 9.057804 10.896055 7.036259 8.940057 39 H 9.446128 7.324145 9.455333 5.024227 8.080813 40 H 7.124789 6.403459 7.536267 2.762040 5.623157 41 H 3.368415 5.283115 4.149017 3.165931 4.518272 42 H 3.389596 8.032560 4.802497 6.928984 6.056091 43 H 2.135099 8.047866 4.125998 6.554352 4.566538 44 H 2.794041 5.150831 2.702177 3.633597 2.572180 45 H 4.099030 4.582079 3.798094 2.546472 3.019066 46 H 4.247922 7.379907 6.214270 2.662286 3.061599 47 H 4.429269 8.570763 6.827300 3.900315 2.516918 48 H 3.068385 7.874469 5.718095 3.756737 2.475624 36 37 38 39 40 36 H 0.000000 37 H 2.309138 0.000000 38 H 4.710865 2.459146 0.000000 39 H 6.298206 4.957104 4.301407 0.000000 40 H 4.758656 4.297479 4.956860 2.475169 0.000000 41 H 8.213062 8.815045 10.103633 7.350878 5.444897 42 H 11.085365 12.244320 13.926242 11.589020 9.497589 43 H 9.711227 11.158595 13.134071 11.550425 9.235018 44 H 6.035337 7.109134 9.065115 8.302718 6.104926 45 H 4.819071 5.519216 7.341741 6.673069 4.592382 46 H 5.809601 6.874464 8.449167 6.369766 4.033490 47 H 5.372387 6.959662 8.856023 7.531701 5.145101 48 H 6.701134 8.108008 9.919666 8.081824 5.695785 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514083 0.000000 45 H 4.563385 7.190071 6.074724 1.773866 0.000000 46 H 3.492362 6.400419 6.061840 4.762898 4.395576 47 H 4.894387 6.878352 5.989848 4.918714 4.817700 48 H 3.550533 5.137173 4.551635 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214292436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000011 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3547 3336. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2410 2234. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000149 -0.000000957 -0.000000766 2 9 -0.000000020 -0.000000222 -0.000000150 3 9 0.000001007 0.000001360 0.000000529 4 8 0.000000244 0.000000331 0.000000163 5 7 -0.000000701 0.000000502 0.000000730 6 7 -0.000000675 0.000000178 0.000000525 7 7 -0.000001042 0.000001215 0.000001478 8 7 0.000000097 -0.000000287 -0.000000289 9 7 -0.000000278 -0.000000068 0.000000043 10 6 -0.000000832 0.000000533 0.000000963 11 6 -0.000000547 0.000000001 0.000000494 12 6 -0.000000567 0.000000002 0.000000353 13 6 0.000000134 0.000000192 -0.000000026 14 6 0.000000235 -0.000000213 -0.000000364 15 6 0.000000870 -0.000000091 -0.000000597 16 6 0.000000215 -0.000000632 -0.000000439 17 6 -0.000000313 -0.000001205 -0.000000745 18 6 -0.000000067 -0.000000570 -0.000000619 19 6 -0.000000072 -0.000000315 0.000000131 20 6 -0.000000160 -0.000000574 -0.000000311 21 6 -0.000000382 -0.000000697 -0.000000424 22 6 -0.000000525 -0.000000696 -0.000000278 23 6 -0.000000296 -0.000000251 -0.000000167 24 6 0.000000124 -0.000000030 -0.000000169 25 6 0.000000011 -0.000000258 -0.000000250 26 6 0.000000238 0.000000378 0.000000142 27 6 0.000000524 0.000000758 0.000000299 28 6 0.000000638 0.000000999 0.000000455 29 6 0.000000621 0.000000832 0.000000286 30 6 0.000000391 0.000000404 0.000000103 31 6 0.000000248 0.000000160 0.000000067 32 1 -0.000001021 0.000000875 0.000001293 33 1 -0.000000634 0.000000433 0.000000714 34 1 0.000000207 0.000000152 0.000000048 35 1 0.000000114 -0.000000520 -0.000000494 36 1 -0.000000360 -0.000001373 -0.000000895 37 1 -0.000000577 -0.000001114 -0.000000556 38 1 -0.000000640 -0.000000915 -0.000000345 39 1 0.000000290 0.000000241 0.000000067 40 1 0.000000311 0.000000071 -0.000000130 41 1 0.000000618 0.000000886 0.000000357 42 1 0.000000756 0.000001008 0.000000378 43 1 0.000000307 0.000000266 0.000000045 44 1 -0.000000534 -0.000000246 0.000000079 45 1 -0.000000591 -0.000000235 0.000000111 46 1 0.000000914 0.000000041 -0.000000443 47 1 0.000000904 -0.000000384 -0.000000875 48 1 0.000000964 0.000000032 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000053 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= 2.00D-11 DEPred=-1.92D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 4.68D-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= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-8.25131343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54772 -0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10641 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85521 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 -0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90431 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 -0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 -0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 -0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 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2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 -0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11055 0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 0.00000 0.00000 0.00001 0.00001 0.00364 D9 3.10720 0.00000 0.00000 0.00001 0.00001 3.10720 D10 -0.00517 -0.00000 0.00000 -0.00001 -0.00001 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0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.092966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972958 6.685670 2 9 0 -2.018488 10.802731 2.800192 3 9 0 2.366572 9.395214 -0.054848 4 8 0 1.083376 8.432577 4.455565 5 7 0 1.115336 11.190446 5.099052 6 7 0 2.097020 10.918147 5.982099 7 7 0 2.730057 12.575639 4.579135 8 7 0 -0.484682 7.382123 6.489047 9 7 0 3.758516 4.215878 11.982162 10 6 0 3.039216 11.773531 5.629294 11 6 0 1.511155 12.175282 4.271200 12 6 0 -0.112703 10.433345 5.106644 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349039 8.335056 4.371638 15 6 0 -1.352178 7.108870 3.451823 16 6 0 -1.469126 7.889809 5.802129 17 6 0 -2.181897 7.279895 8.045551 18 6 0 -0.861542 7.036546 7.767929 19 6 0 2.977803 4.698298 11.269394 20 6 0 0.125555 6.445499 8.681324 21 6 0 -0.111903 6.374180 10.061046 22 6 0 0.817380 5.800577 10.912230 23 6 0 2.015283 5.290119 10.393832 24 6 0 2.267864 5.364728 9.018330 25 6 0 1.329327 5.937649 8.175091 26 6 0 0.056486 9.651384 2.723855 27 6 0 1.173929 9.306745 1.963451 28 6 0 1.281478 9.742301 0.651785 29 6 0 0.308408 10.522354 0.047123 30 6 0 -0.810995 10.873874 0.793774 31 6 0 -0.916155 10.437340 2.103756 32 1 0 3.982970 11.823854 6.155268 33 1 0 0.886148 12.564621 3.479440 34 1 0 0.931539 8.013622 5.323168 35 1 0 -2.212459 8.963232 4.133948 36 1 0 -2.731950 7.071847 8.951958 37 1 0 -1.024023 6.787097 10.479756 38 1 0 0.627636 5.752006 11.979095 39 1 0 3.196206 4.971172 8.618313 40 1 0 1.519949 5.990354 7.109040 41 1 0 1.954611 8.701577 2.407149 42 1 0 0.428273 10.844594 -0.981049 43 1 0 -1.604695 11.481731 0.373493 44 1 0 -0.937377 11.088956 4.820666 45 1 0 -0.265809 10.108329 6.137469 46 1 0 -0.463413 6.500621 3.634175 47 1 0 -2.239522 6.496788 3.633176 48 1 0 -1.354686 7.415220 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898403 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641969 4.240218 4.787180 0.000000 5 N 5.430693 3.905885 5.599209 2.832127 0.000000 6 N 5.895810 5.203390 6.231911 3.088016 1.348193 7 N 7.617029 5.371827 5.632142 4.460022 2.190068 8 N 2.554162 5.259351 7.416519 2.774402 4.358379 9 N 9.345095 12.691296 13.177733 9.032530 10.149296 10 C 7.181379 5.875938 6.198251 4.045359 2.079053 11 C 6.595173 4.062775 5.212984 3.771582 1.346074 12 C 4.082162 3.014662 5.819409 2.420245 1.442685 13 C 4.030381 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714193 3.809620 5.599394 2.948155 5.045915 16 C 1.736539 4.218832 7.161215 2.936511 4.250642 17 C 1.714008 6.320670 9.527834 4.987854 5.903051 18 C 2.541483 6.340433 8.785208 4.086975 5.318443 19 C 8.186118 11.573867 12.274896 7.997622 9.148217 20 C 3.980877 7.626933 9.489135 4.766858 6.027176 21 C 4.697982 8.715913 10.844390 6.089918 7.023099 22 C 6.071661 9.943282 11.644664 6.977585 7.933001 23 C 6.761598 10.213891 11.231657 6.782810 7.978625 24 C 6.292322 9.306446 9.928602 5.624370 7.115339 25 C 4.977392 7.985389 8.986798 4.485536 6.090951 26 C 5.255759 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642537 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827122 3.615584 2.348804 4.939848 5.159406 30 C 6.910545 2.342822 3.606040 4.791376 4.727197 31 C 5.590321 1.354131 4.064713 3.680789 3.696746 32 H 7.958658 6.951024 6.861238 4.774663 3.120917 33 H 6.794837 3.464469 4.972724 4.250354 2.136359 34 H 4.125042 4.779874 5.735083 0.975353 3.190018 35 H 2.837852 2.280414 6.220944 3.353738 4.118996 36 H 2.449670 7.229990 10.607334 6.051930 6.827105 37 H 4.422244 8.722958 11.369974 6.590874 7.274498 38 H 6.770292 10.805742 12.693016 7.999792 8.783477 39 H 7.118046 9.749392 9.771600 5.811527 7.442754 40 H 4.918926 7.365167 7.976913 3.632628 5.589698 41 H 6.558010 4.511634 2.590805 2.242191 3.761010 42 H 8.861000 4.504018 2.591438 5.983624 6.128564 43 H 7.348247 2.553650 4.506439 5.760762 5.460249 44 H 4.157628 2.309338 6.128252 3.357542 2.073989 45 H 3.482611 3.832949 6.766295 2.730795 2.038835 46 H 4.209658 4.649939 5.476894 2.607621 5.160695 47 H 3.466764 4.391340 6.574078 3.932589 5.952671 48 H 4.608269 3.474727 4.879400 3.345548 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407454 6.399603 0.000000 9 N 9.147772 11.213748 7.629165 0.000000 10 C 1.320563 1.357126 5.695744 9.899214 0.000000 11 C 2.202454 1.319406 5.645935 11.307594 2.083457 12 C 2.425765 3.598468 3.370365 10.045695 3.464658 13 C 3.299296 4.400739 2.971881 10.016484 4.284943 14 C 4.597964 5.887667 2.477623 10.048623 5.715033 15 C 5.727989 6.915276 3.170480 10.356412 6.766445 16 C 4.681945 6.409824 1.303353 8.889253 5.953008 17 C 5.983631 8.011756 2.305145 7.757166 7.300075 18 C 5.197028 7.331408 1.377311 6.860092 6.498361 19 C 8.210833 10.337961 6.484091 1.162016 9.048393 20 C 5.583642 7.822403 2.460840 5.391210 6.796486 21 C 6.493441 8.751353 3.730159 4.830020 7.663091 22 C 7.220331 9.469313 4.874546 3.508035 8.277811 23 C 7.151556 9.348818 5.086615 2.591457 8.110727 24 C 6.331536 8.480408 4.247784 3.510869 7.290631 25 C 5.495810 7.678272 2.867034 4.833140 6.592596 26 C 4.047792 4.375078 4.429343 11.356320 4.673517 27 C 4.426991 4.466431 5.190008 11.531331 4.796116 28 C 5.519055 5.054726 6.539373 12.847355 5.656070 29 C 6.211258 5.533488 7.210300 13.932697 6.339037 30 C 5.947877 5.455640 6.688419 13.798166 6.246260 31 C 4.934770 4.898437 5.362024 12.575455 5.464411 32 H 2.099310 2.149225 6.308748 9.585634 1.081598 33 H 3.231160 2.146963 6.147780 12.257582 3.143788 34 H 3.198249 4.959864 1.940038 8.170488 4.321218 35 H 5.080253 6.138090 3.321386 10.944605 6.141167 36 H 6.850770 8.902069 3.348495 7.711345 8.151828 37 H 6.858236 9.078418 4.070713 5.633921 8.056142 38 H 8.050593 10.283071 5.833966 3.487421 9.077139 39 H 6.597297 8.623234 4.888292 3.493157 7.431754 40 H 5.087843 7.157567 2.517928 5.648651 6.159785 41 H 4.208768 4.508569 4.934876 10.726437 4.582083 42 H 7.160695 6.261818 8.283992 14.935703 7.167746 43 H 6.743648 6.137925 7.447229 14.707748 7.019580 44 H 3.253563 3.964674 4.090114 10.980785 4.115315 45 H 2.502580 4.182252 2.757483 9.223698 3.735549 46 H 5.619884 6.927989 2.987941 9.629830 6.637204 47 H 6.623553 7.908476 3.466883 10.530175 7.726162 48 H 6.082402 6.931894 4.177894 11.320042 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369747 1.552580 0.000000 14 C 4.789378 2.543930 1.564330 0.000000 15 C 5.876954 3.914954 2.558541 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200637 4.781525 4.814411 3.912116 4.671191 18 C 6.653075 4.379662 4.269475 3.668593 4.344505 19 C 10.345581 8.967802 8.932331 8.917769 9.256025 20 C 7.362030 5.360785 5.283601 4.931353 5.474617 21 C 8.355203 6.404914 6.529018 6.143688 6.764605 22 C 9.231547 7.485480 7.596215 7.341410 7.878850 23 C 9.227472 7.676943 7.631443 7.540366 7.927114 24 C 8.336156 6.830759 6.599270 6.595194 6.865329 25 C 7.360808 5.630817 5.342889 5.233303 5.556212 26 C 3.298545 2.513518 1.523521 2.534445 2.996440 27 C 3.697016 3.578312 2.531584 3.620624 3.664304 28 C 4.367186 4.718798 3.806458 4.768362 4.659541 29 C 4.692717 5.077796 4.349494 5.121800 5.099157 30 C 4.379330 4.391188 3.847978 4.419978 4.640406 31 C 3.689186 3.108519 2.562030 3.122544 3.617474 32 H 3.127793 4.450581 5.212157 6.616901 7.616003 33 H 1.081251 2.861440 3.567825 4.866344 5.897125 34 H 4.331513 2.644311 1.922165 2.491940 3.088020 35 H 4.919493 2.741596 2.168124 1.093890 2.155003 36 H 8.121484 5.739910 5.873738 4.948482 5.670682 37 H 8.602665 6.557131 6.819676 6.309589 7.042945 38 H 10.072275 8.348270 8.559038 8.273620 8.858618 39 H 8.581141 7.288074 6.941278 7.071719 7.207646 40 H 6.804906 5.139583 4.623192 4.606745 4.782827 41 H 3.967110 3.815768 2.721549 3.861044 3.816138 42 H 5.525349 6.125503 5.433292 6.173158 6.064321 43 H 5.038020 5.072265 4.697019 5.094319 5.353671 44 H 2.734470 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170090 46 H 6.042060 4.213962 2.776884 2.166411 1.092301 47 H 6.835200 4.710727 3.511545 2.171984 1.093121 48 H 5.861900 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719911 3.027774 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268665 1.429442 2.799761 24 C 5.539411 4.941107 3.761870 2.452637 2.423041 25 C 4.156106 3.761264 2.484605 3.718625 1.401161 26 C 3.860882 6.241376 5.755244 10.300164 6.765641 27 C 4.871232 7.236134 6.556593 10.540034 7.376696 28 C 6.125651 8.527965 7.909055 11.876578 8.756629 29 C 6.573432 8.982762 8.551636 12.922254 9.550058 30 C 5.866976 8.208796 7.960307 12.737007 9.094013 31 C 4.524782 6.846641 6.606909 11.493844 7.764300 32 H 6.732516 7.888367 6.999164 8.828261 7.084300 33 H 5.726785 7.628277 7.211461 11.266652 8.067326 34 H 2.451106 4.200382 3.185384 7.108880 3.792866 35 H 2.118398 4.258543 4.329308 9.800156 5.699466 36 H 3.490733 1.080471 2.213956 6.603448 2.937838 37 H 4.826415 2.740233 2.728119 4.582709 2.161615 38 H 6.864512 5.069585 4.647754 2.671565 3.407098 39 H 6.181800 5.880668 4.631872 2.674021 3.406832 40 H 3.774986 4.030340 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778167 6.913798 42 H 7.638218 10.049854 9.628575 13.940961 10.620975 43 H 6.510789 8.766359 8.659655 13.628459 9.868001 44 H 3.388298 5.143701 5.011400 9.887124 6.131573 45 H 2.546027 3.913082 3.528335 8.131796 4.476682 46 H 2.764295 4.797989 4.187319 8.566616 5.081696 47 H 2.690424 4.481699 4.391623 9.421617 5.574946 48 H 3.434131 5.704592 5.400961 10.235588 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037586 9.080592 9.038034 7.930072 6.717733 27 C 8.707718 9.617744 9.376166 8.155214 7.068199 28 C 10.090587 11.001332 10.736288 9.493955 8.430765 29 C 10.847242 11.857688 11.719389 10.532005 9.387527 30 C 10.325615 11.435607 11.459812 10.366938 9.134065 31 C 8.970762 10.104154 10.188846 9.147717 7.883561 32 H 7.856337 8.302380 8.032864 7.270421 6.765273 33 H 9.090391 10.050044 10.099611 9.188412 8.134022 34 H 5.120940 6.012338 5.856928 4.738843 3.549840 35 H 6.800442 8.070155 8.399506 7.541864 6.166785 36 H 2.929413 4.249298 5.271601 5.283635 4.287645 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262530 9.057897 8.684978 7.412180 6.426464 42 H 11.924942 12.924534 12.757692 11.549918 10.427123 43 H 11.052791 12.215029 12.322641 11.275977 10.010508 44 H 7.097330 8.255499 8.567665 7.788500 6.551800 45 H 5.418672 6.521377 6.821668 6.100869 4.908252 46 H 6.437718 7.422976 7.300836 6.143228 4.914343 47 H 6.771950 7.925527 8.078731 7.113226 5.803302 48 H 7.827889 8.929392 8.929061 7.816113 6.534953 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638961 6.474508 7.246085 7.254667 33 H 3.121890 3.604829 4.014649 4.035522 3.598850 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036916 4.993998 5.048542 4.095293 36 H 7.295112 8.312034 9.598532 10.022269 9.203340 37 H 8.338204 9.149158 10.518440 11.160975 10.515008 38 H 10.059365 10.641792 12.027382 12.854185 12.386065 39 H 8.155174 8.195974 9.481320 10.612271 10.588813 40 H 5.897009 6.131499 7.471956 8.478062 8.316530 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910842 4.965857 4.034612 45 H 3.459108 4.487517 5.711462 6.131350 5.425714 46 H 3.320585 3.653292 4.737909 5.443986 5.226283 47 H 4.006245 4.726044 5.640878 5.962962 5.409417 48 H 2.663619 3.188237 3.928230 4.239073 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109040 4.159219 0.000000 34 H 4.433170 4.951918 4.910497 0.000000 35 H 2.824019 7.117039 4.795806 3.492954 0.000000 36 H 7.843567 8.688683 8.556265 5.241776 5.201964 37 H 9.137467 8.315053 9.275396 5.649689 6.813019 38 H 11.038930 9.057735 10.895994 7.036237 8.940047 39 H 9.446162 7.324264 9.455414 5.024261 8.080825 40 H 7.124828 6.403583 7.536358 2.762098 5.623171 41 H 3.368415 5.283110 4.149039 3.165932 4.518271 42 H 3.389596 8.032549 4.802510 6.928984 6.056087 43 H 2.135099 8.047855 4.125997 6.554353 4.566535 44 H 2.794039 5.150831 2.702170 3.633597 2.572182 45 H 4.099029 4.582081 3.798091 2.546472 3.019071 46 H 4.247931 7.379908 6.214286 2.662285 3.061599 47 H 4.429264 8.570765 6.827302 3.900319 2.516913 48 H 3.068386 7.874458 5.718099 3.756729 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309169 0.000000 38 H 4.710876 2.459148 0.000000 39 H 6.298189 4.957104 4.301407 0.000000 40 H 4.758637 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815015 10.103613 7.350921 5.444947 42 H 11.085363 12.244284 13.926217 11.589059 9.497629 43 H 9.711223 11.158554 13.134042 11.550458 9.235054 44 H 6.035332 7.109064 9.065065 8.302765 6.104986 45 H 4.819069 5.519142 7.341688 6.673118 4.592450 46 H 5.809594 6.874470 8.449172 6.369745 4.033459 47 H 5.372395 6.959696 8.856052 7.531682 5.145069 48 H 6.701138 8.108013 9.919670 8.081810 5.695767 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965284 4.514081 0.000000 45 H 4.563387 7.190072 6.074723 1.773867 0.000000 46 H 3.492368 6.400429 6.061850 4.762900 4.395575 47 H 4.894384 6.878345 5.989842 4.918711 4.817702 48 H 3.550518 5.137168 4.551639 4.417713 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212777478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000038 0.000007 -0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3129 1511. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2788 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001133 -0.000000740 2 9 -0.000000114 -0.000000164 -0.000000161 3 9 0.000000858 0.000001411 0.000000623 4 8 0.000000225 0.000000452 0.000000014 5 7 -0.000000462 -0.000000245 0.000000413 6 7 -0.000000866 0.000000571 0.000000822 7 7 -0.000000493 0.000000163 0.000000665 8 7 0.000000053 -0.000000369 -0.000000480 9 7 -0.000000305 -0.000000106 0.000000039 10 6 -0.000001063 0.000001003 0.000001277 11 6 -0.000001019 0.000001162 0.000001341 12 6 -0.000000216 -0.000000046 0.000000123 13 6 0.000000086 -0.000000031 0.000000090 14 6 0.000000321 -0.000000356 -0.000000413 15 6 0.000000746 -0.000000193 -0.000000543 16 6 0.000000075 -0.000000453 -0.000000468 17 6 -0.000000234 -0.000001005 -0.000000721 18 6 -0.000000133 -0.000000701 -0.000000385 19 6 -0.000000247 -0.000000110 -0.000000069 20 6 -0.000000118 -0.000000559 -0.000000379 21 6 -0.000000381 -0.000000843 -0.000000403 22 6 -0.000000436 -0.000000720 -0.000000363 23 6 -0.000000154 -0.000000368 -0.000000100 24 6 0.000000062 -0.000000035 0.000000017 25 6 0.000000088 -0.000000129 -0.000000188 26 6 0.000000351 0.000000315 0.000000109 27 6 0.000000525 0.000000761 0.000000333 28 6 0.000000791 0.000000987 0.000000247 29 6 0.000000625 0.000000799 0.000000354 30 6 0.000000354 0.000000420 0.000000142 31 6 0.000000258 0.000000197 -0.000000107 32 1 -0.000001025 0.000000827 0.000001258 33 1 -0.000000679 0.000000480 0.000000713 34 1 0.000000079 0.000000185 0.000000107 35 1 0.000000188 -0.000000472 -0.000000450 36 1 -0.000000376 -0.000001330 -0.000000879 37 1 -0.000000629 -0.000001141 -0.000000552 38 1 -0.000000665 -0.000000938 -0.000000376 39 1 0.000000268 0.000000285 0.000000064 40 1 0.000000344 0.000000055 -0.000000133 41 1 0.000000598 0.000000892 0.000000407 42 1 0.000000770 0.000001012 0.000000377 43 1 0.000000305 0.000000271 0.000000032 44 1 -0.000000537 -0.000000248 0.000000145 45 1 -0.000000548 -0.000000243 0.000000106 46 1 0.000000919 0.000000087 -0.000000490 47 1 0.000000935 -0.000000407 -0.000000878 48 1 0.000000948 0.000000009 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001411 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000062 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= 2.59D-11 DEPred=-3.09D-11 R=-8.38D-01 Trust test=-8.38D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-9.45784032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177669D-03 Quartic linear search produced a step of -0.77510. Iteration 1 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 -0.00000 0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 -0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 -0.00000 0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 0.00000 1.84315 R7 2.54772 -0.00000 -0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 -0.00000 0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 -0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 0.00000 2.19589 R16 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 -0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 -0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 -0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 -0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 -0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 0.00000 2.84023 R25 2.06715 -0.00000 -0.00000 0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 -0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 -0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 -0.00000 0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 -0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 0.00000 -0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 -0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 -0.00000 0.00000 -0.00000 2.64654 R40 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R41 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R42 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 -0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 -0.00000 0.00000 1.56401 A2 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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 0.000029 0.000004 NO Predicted change in Energy=-5.618324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972976 6.685681 2 9 0 -2.018489 10.802732 2.800187 3 9 0 2.366569 9.395200 -0.054849 4 8 0 1.083372 8.432578 4.455566 5 7 0 1.115341 11.190446 5.099049 6 7 0 2.097019 10.918150 5.982104 7 7 0 2.730074 12.575622 4.579124 8 7 0 -0.484686 7.382128 6.489051 9 7 0 3.758520 4.215873 11.982155 10 6 0 3.039222 11.773524 5.629294 11 6 0 1.511170 12.175272 4.271189 12 6 0 -0.112702 10.433351 5.106641 13 6 0 -0.057035 9.194297 4.172751 14 6 0 -1.349044 8.335062 4.371643 15 6 0 -1.352187 7.108874 3.451830 16 6 0 -1.469128 7.889819 5.802135 17 6 0 -2.181896 7.279911 8.045560 18 6 0 -0.861543 7.036554 7.767934 19 6 0 2.977807 4.698296 11.269388 20 6 0 0.125554 6.445503 8.681326 21 6 0 -0.111925 6.374129 10.061042 22 6 0 0.817359 5.800525 10.912223 23 6 0 2.015286 5.290118 10.393829 24 6 0 2.267888 5.364779 9.018334 25 6 0 1.329349 5.937702 8.175098 26 6 0 0.056484 9.651382 2.723853 27 6 0 1.173926 9.306739 1.963450 28 6 0 1.281476 9.742291 0.651783 29 6 0 0.308407 10.522343 0.047119 30 6 0 -0.810995 10.873868 0.793768 31 6 0 -0.916157 10.437338 2.103752 32 1 0 3.982974 11.823846 6.155272 33 1 0 0.886169 12.564607 3.479422 34 1 0 0.931533 8.013625 5.323170 35 1 0 -2.212462 8.963240 4.133954 36 1 0 -2.731949 7.071871 8.951969 37 1 0 -1.024066 6.787003 10.479752 38 1 0 0.627597 5.751912 11.979083 39 1 0 3.196247 4.971263 8.618320 40 1 0 1.519988 5.990446 7.109053 41 1 0 1.954606 8.701571 2.407150 42 1 0 0.428273 10.844580 -0.981054 43 1 0 -1.604695 11.481725 0.373486 44 1 0 -0.937373 11.088964 4.820660 45 1 0 -0.265810 10.108338 6.137466 46 1 0 -0.463419 6.500629 3.634175 47 1 0 -2.239528 6.496789 3.633193 48 1 0 -1.354707 7.415222 2.402882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898405 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641968 4.240219 4.787179 0.000000 5 N 5.430690 3.905890 5.599209 2.832124 0.000000 6 N 5.895801 5.203395 6.231920 3.088019 1.348193 7 N 7.617026 5.371834 5.632133 4.460012 2.190068 8 N 2.554161 5.259354 7.416518 2.774403 4.358380 9 N 9.345097 12.691300 13.177724 9.032527 10.149296 10 C 7.181371 5.875945 6.198256 4.045356 2.079053 11 C 6.595172 4.062783 5.212976 3.771573 1.346074 12 C 4.082160 3.014664 5.819409 2.420244 1.442685 13 C 4.030380 2.884146 4.877173 1.400260 2.493412 14 C 2.843727 3.001171 5.875670 2.435816 3.841293 15 C 3.714194 3.809618 5.599396 2.948157 5.045915 16 C 1.736538 4.218834 7.161215 2.936510 4.250641 17 C 1.714008 6.320673 9.527833 4.987852 5.903048 18 C 2.541484 6.340437 8.785207 4.086975 5.318444 19 C 8.186120 11.573871 12.274888 7.997619 9.148217 20 C 3.980877 7.626938 9.489132 4.766858 6.027178 21 C 4.697981 8.715936 10.844402 6.089935 7.023138 22 C 6.071661 9.943302 11.644673 6.977598 7.933034 23 C 6.761600 10.213896 11.231650 6.782808 7.978626 24 C 6.292325 9.306434 9.928579 5.624351 7.115304 25 C 4.977395 7.985375 8.986776 4.485513 6.090911 26 C 5.255760 2.374225 3.622611 2.353468 3.021829 27 C 6.417352 3.623484 2.346008 2.642537 3.658383 28 C 7.585749 4.077983 1.340607 4.027823 4.680057 29 C 7.827124 3.615584 2.348804 4.939848 5.159409 30 C 6.910547 2.342822 3.606040 4.791376 4.727202 31 C 5.590323 1.354131 4.064713 3.680789 3.696750 32 H 7.958648 6.951031 6.861246 4.774662 3.120918 33 H 6.794840 3.464477 4.972706 4.250343 2.136359 34 H 4.125038 4.779874 5.735082 0.975353 3.190017 35 H 2.837852 2.280415 6.220947 3.353738 4.118996 36 H 2.449669 7.229992 10.607333 6.051928 6.827100 37 H 4.422243 8.722997 11.370000 6.590904 7.274567 38 H 6.770291 10.805772 12.693033 7.999813 8.783531 39 H 7.118049 9.749368 9.771563 5.811494 7.442693 40 H 4.918931 7.365138 7.976875 3.632579 5.589620 41 H 6.558009 4.511634 2.590806 2.242190 3.761009 42 H 8.861002 4.504017 2.591438 5.983623 6.128567 43 H 7.348250 2.553651 4.506439 5.760762 5.460254 44 H 4.157630 2.309340 6.128251 3.357542 2.073989 45 H 3.482605 3.832949 6.766295 2.730796 2.038834 46 H 4.209666 4.649933 5.476884 2.607618 5.160690 47 H 3.466763 4.391344 6.574083 3.932587 5.952671 48 H 4.608267 3.474721 4.879411 3.345558 5.255737 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407453 6.399600 0.000000 9 N 9.147771 11.213740 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899208 0.000000 11 C 2.202454 1.319406 5.645935 11.307591 2.083457 12 C 2.425764 3.598468 3.370370 10.045700 3.464658 13 C 3.299299 4.400736 2.971883 10.016484 4.284943 14 C 4.597964 5.887665 2.477623 10.048623 5.715032 15 C 5.727992 6.915272 3.170479 10.356410 6.766446 16 C 4.681942 6.409821 1.303353 8.889253 5.953004 17 C 5.983623 8.011753 2.305145 7.757168 7.300067 18 C 5.197025 7.331405 1.377311 6.860093 6.498357 19 C 8.210831 10.337953 6.484091 1.162016 9.048386 20 C 5.583641 7.822401 2.460840 5.391211 6.796483 21 C 6.493481 8.751394 3.730165 4.830020 7.663131 22 C 7.220366 9.469349 4.874550 3.508034 8.277846 23 C 7.151555 9.348812 5.086615 2.591456 8.110721 24 C 6.331494 8.480357 4.247780 3.510869 7.290580 25 C 5.495762 7.678219 2.867027 4.833140 6.592542 26 C 4.047800 4.375077 4.429344 11.356319 4.673522 27 C 4.426999 4.466424 5.190008 11.531326 4.796121 28 C 5.519065 5.054721 6.539372 12.847348 5.656076 29 C 6.211267 5.533488 7.210301 13.932693 6.339045 30 C 5.947885 5.455645 6.688420 13.798165 6.246268 31 C 4.934777 4.898441 5.362026 12.575455 5.464418 32 H 2.099310 2.149225 6.308744 9.585624 1.081598 33 H 3.231160 2.146963 6.147780 12.257578 3.143788 34 H 3.198252 4.959856 1.940036 8.170487 4.321216 35 H 5.080252 6.138090 3.321387 10.944605 6.141167 36 H 6.850758 8.902064 3.348495 7.711351 8.151817 37 H 6.858307 9.078495 4.070724 5.633920 8.056217 38 H 8.050650 10.283133 5.833972 3.487421 9.077200 39 H 6.597226 8.623148 4.888284 3.493157 7.431668 40 H 5.087754 7.157471 2.517916 5.648651 6.159688 41 H 4.208776 4.508557 4.934875 10.726430 4.582085 42 H 7.160705 6.261819 8.283992 14.935698 7.167754 43 H 6.743656 6.137933 7.447231 14.707748 7.019589 44 H 3.253562 3.964676 4.090121 10.980792 4.115315 45 H 2.502577 4.182253 2.757488 9.223706 3.735548 46 H 5.619885 6.927977 2.987944 9.629831 6.637200 47 H 6.623553 7.908473 3.466874 10.530162 7.726161 48 H 6.082413 6.931897 4.177895 11.320044 6.979337 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369743 1.552580 0.000000 14 C 4.789376 2.543930 1.564330 0.000000 15 C 5.876951 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965326 2.520032 1.502987 2.479412 17 C 7.200637 4.781526 4.814411 3.912116 4.671191 18 C 6.653076 4.379667 4.269477 3.668593 4.344504 19 C 10.345578 8.967807 8.932332 8.917769 9.256023 20 C 7.362031 5.360791 5.283603 4.931353 5.474615 21 C 8.355243 6.404949 6.529037 6.143695 6.764598 22 C 9.231582 7.485511 7.596232 7.341414 7.878843 23 C 9.227470 7.676948 7.631444 7.540366 7.927112 24 C 8.336115 6.830737 6.599254 6.595189 6.865332 25 C 7.360764 5.630791 5.342869 5.233297 5.556217 26 C 3.298542 2.513518 1.523521 2.534446 2.996440 27 C 3.697009 3.578311 2.531584 3.620625 3.664305 28 C 4.367180 4.718798 3.806458 4.768363 4.659542 29 C 4.692716 5.077796 4.349494 5.121801 5.099157 30 C 4.379333 4.391189 3.847979 4.419979 4.640405 31 C 3.689189 3.108520 2.562030 3.122545 3.617473 32 H 3.127793 4.450581 5.212158 6.616900 7.616004 33 H 1.081251 2.861440 3.567819 4.866342 5.897120 34 H 4.331507 2.644312 1.922164 2.491938 3.088019 35 H 4.919494 2.741594 2.168124 1.093890 2.155003 36 H 8.121481 5.739909 5.873737 4.948481 5.670683 37 H 8.602738 6.557191 6.819712 6.309603 7.042936 38 H 10.072332 8.348316 8.559063 8.273628 8.858608 39 H 8.581070 7.288034 6.941249 7.071710 7.207653 40 H 6.804823 5.139527 4.623152 4.606732 4.782839 41 H 3.967099 3.815766 2.721548 3.861044 3.816140 42 H 5.525347 6.125503 5.433292 6.173159 6.064322 43 H 5.038026 5.072266 4.697019 5.094321 5.353670 44 H 2.734473 1.091648 2.187360 2.820473 4.229289 45 H 3.303462 1.091639 2.176962 2.726909 4.170089 46 H 6.042049 4.213960 2.776879 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238159 2.825154 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609111 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719915 3.027770 2.501815 3.716849 1.401822 22 C 5.975464 4.404756 3.772669 2.451533 2.423116 23 C 6.323230 5.204804 4.268666 1.429442 2.799762 24 C 5.539409 4.941113 3.761870 2.452637 2.423042 25 C 4.156102 3.761270 2.484606 3.718625 1.401161 26 C 3.860882 6.241376 5.755246 10.300163 6.765642 27 C 4.871232 7.236134 6.556593 10.540029 7.376694 28 C 6.125651 8.527965 7.909055 11.876572 8.756628 29 C 6.573433 8.982763 8.551637 12.922250 9.550058 30 C 5.866977 8.208798 7.960310 12.737006 9.094015 31 C 4.524784 6.846643 6.606912 11.493844 7.764303 32 H 6.732510 7.888356 6.999157 8.828251 7.084294 33 H 5.726785 7.628280 7.211464 11.266649 8.067328 34 H 2.451103 4.200379 3.185383 7.108879 3.792865 35 H 2.118397 4.258543 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603454 2.937841 37 H 4.826425 2.740223 2.728121 4.582708 2.161615 38 H 6.864517 5.069580 4.647754 2.671565 3.407098 39 H 6.181795 5.880675 4.631872 2.674021 3.406832 40 H 3.774979 4.030350 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280206 9.778160 6.913795 42 H 7.638219 10.049856 9.628576 13.940956 10.620975 43 H 6.510791 8.766362 8.659659 13.628460 9.868004 44 H 3.388301 5.143705 5.011408 9.887131 6.131582 45 H 2.546026 3.913081 3.528340 8.131804 4.476690 46 H 2.764300 4.797996 4.187325 8.566617 5.081700 47 H 2.690420 4.481693 4.391614 9.421605 5.574934 48 H 3.434131 5.704591 5.400961 10.235590 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413405 2.787975 2.410942 1.385692 0.000000 26 C 8.037604 9.080607 9.038034 7.930054 6.717714 27 C 8.707733 9.617755 9.376162 8.155194 7.068178 28 C 10.090601 11.001343 10.736283 9.493935 8.430745 29 C 10.847258 11.857701 11.719387 10.531986 9.387508 30 C 10.325634 11.435623 11.459812 10.366922 9.134048 31 C 8.970782 10.104171 10.188847 9.147702 7.883544 32 H 7.856377 8.302415 8.032855 7.270364 6.765214 33 H 9.090431 10.050078 10.099610 9.188374 8.133982 34 H 5.120955 6.012351 5.856927 4.738826 3.549818 35 H 6.800450 8.070162 8.399507 7.541858 6.166778 36 H 2.929404 4.249294 5.271607 5.283647 4.287658 37 H 1.085257 2.133311 3.389056 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262542 9.057906 8.684972 7.412157 6.426441 42 H 11.924958 12.924547 12.757689 11.549899 10.427104 43 H 11.052811 12.215046 12.322643 11.275962 10.010492 44 H 7.097368 8.255532 8.567673 7.788482 6.551777 45 H 5.418712 6.521412 6.821676 6.100850 4.908226 46 H 6.437715 7.422973 7.300839 6.143237 4.914355 47 H 6.771926 7.925504 8.078719 7.113226 5.803306 48 H 7.827885 8.929389 8.929062 7.816119 6.534960 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649032 5.638968 6.474516 7.246095 7.254676 33 H 3.121882 3.604814 4.014634 4.035512 3.598847 34 H 3.194433 3.608132 4.993255 5.875259 5.633194 35 H 2.758630 4.036917 4.994000 5.048545 4.095296 36 H 7.295112 8.312033 9.598532 10.022269 9.203341 37 H 8.338238 9.149187 10.518470 11.161007 10.515043 38 H 10.059389 10.641813 12.027402 12.854208 12.386091 39 H 8.155143 8.195939 9.481285 10.612238 10.588784 40 H 5.896971 6.131458 7.471918 8.478026 8.316496 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034612 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320576 3.653282 4.737899 5.443975 5.226274 47 H 4.006248 4.726048 5.640883 5.962968 5.409423 48 H 2.663624 3.188248 3.928239 4.239077 3.853194 31 32 33 34 35 31 C 0.000000 32 H 6.506820 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951917 4.910490 0.000000 35 H 2.824021 7.117038 4.795808 3.492951 0.000000 36 H 7.843568 8.688669 8.556267 5.241773 5.201963 37 H 9.137503 8.315128 9.275469 5.649717 6.813035 38 H 11.038957 9.057798 10.896050 7.036256 8.940057 39 H 9.446133 7.324168 9.455348 5.024232 8.080814 40 H 7.124794 6.403480 7.536282 2.762048 5.623158 41 H 3.368415 5.283115 4.149021 3.165931 4.518272 42 H 3.389596 8.032560 4.802500 6.928983 6.056090 43 H 2.135099 8.047866 4.126000 6.554352 4.566538 44 H 2.794040 5.150831 2.702175 3.633598 2.572182 45 H 4.099030 4.582079 3.798093 2.546474 3.019067 46 H 4.247922 7.379904 6.214272 2.662283 3.061599 47 H 4.429269 8.570762 6.827302 3.900312 2.516917 48 H 3.068386 7.874468 5.718097 3.756735 2.475624 36 37 38 39 40 36 H 0.000000 37 H 2.309141 0.000000 38 H 4.710866 2.459146 0.000000 39 H 6.298205 4.957104 4.301407 0.000000 40 H 4.758654 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815041 10.103630 7.350884 5.444904 42 H 11.085363 12.244316 13.926240 11.589025 9.497593 43 H 9.711225 11.158591 13.134069 11.550430 9.235023 44 H 6.035334 7.109128 9.065113 8.302728 6.104937 45 H 4.819066 5.519209 7.341738 6.673081 4.592395 46 H 5.809603 6.874464 8.449165 6.369758 4.033481 47 H 5.372390 6.959665 8.856022 7.531691 5.145090 48 H 6.701136 8.108008 9.919665 8.081818 5.695779 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965283 4.514082 0.000000 45 H 4.563386 7.190071 6.074724 1.773867 0.000000 46 H 3.492360 6.400419 6.061841 4.762898 4.395575 47 H 4.894385 6.878352 5.989849 4.918715 4.817699 48 H 3.550531 5.137172 4.551636 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724233 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0214436726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= -0.000022 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000039 -0.000005 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3008 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1155. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000093 -0.000001047 -0.000000784 2 9 -0.000000037 -0.000000206 -0.000000147 3 9 0.000000957 0.000001378 0.000000563 4 8 0.000000216 0.000000338 0.000000146 5 7 -0.000000482 0.000000139 0.000000386 6 7 -0.000000785 0.000000435 0.000000900 7 7 -0.000000851 0.000000634 0.000001046 8 7 0.000000142 -0.000000273 -0.000000318 9 7 -0.000000224 -0.000000098 0.000000095 10 6 -0.000000911 0.000000716 0.000001011 11 6 -0.000000788 0.000000757 0.000000999 12 6 -0.000000449 -0.000000103 0.000000208 13 6 0.000000077 0.000000070 -0.000000002 14 6 0.000000277 -0.000000268 -0.000000386 15 6 0.000000813 -0.000000138 -0.000000593 16 6 0.000000101 -0.000000525 -0.000000502 17 6 -0.000000282 -0.000001147 -0.000000752 18 6 -0.000000138 -0.000000634 -0.000000489 19 6 -0.000000448 -0.000000093 -0.000000215 20 6 -0.000000137 -0.000000575 -0.000000343 21 6 -0.000000342 -0.000000741 -0.000000326 22 6 -0.000000292 -0.000000776 -0.000000364 23 6 -0.000000166 -0.000000319 -0.000000096 24 6 0.000000073 -0.000000063 0.000000102 25 6 0.000000121 -0.000000304 -0.000000192 26 6 0.000000260 0.000000376 0.000000126 27 6 0.000000557 0.000000751 0.000000272 28 6 0.000000680 0.000000993 0.000000393 29 6 0.000000621 0.000000830 0.000000312 30 6 0.000000387 0.000000408 0.000000106 31 6 0.000000221 0.000000171 0.000000001 32 1 -0.000001027 0.000000840 0.000001276 33 1 -0.000000636 0.000000440 0.000000748 34 1 0.000000163 0.000000177 0.000000064 35 1 0.000000150 -0.000000502 -0.000000464 36 1 -0.000000356 -0.000001363 -0.000000885 37 1 -0.000000609 -0.000001092 -0.000000561 38 1 -0.000000662 -0.000000894 -0.000000405 39 1 0.000000217 0.000000273 0.000000057 40 1 0.000000306 0.000000061 -0.000000157 41 1 0.000000608 0.000000892 0.000000369 42 1 0.000000759 0.000001009 0.000000381 43 1 0.000000310 0.000000266 0.000000042 44 1 -0.000000529 -0.000000247 0.000000105 45 1 -0.000000558 -0.000000234 0.000000135 46 1 0.000000908 0.000000048 -0.000000448 47 1 0.000000907 -0.000000386 -0.000000888 48 1 0.000000971 0.000000025 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000560 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 0.000000043 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= -3.55D-11 DEPred=-5.62D-12 R= 6.31D+00 Trust test= 6.31D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-5.22572472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 -0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54771 R8 2.54371 0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 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1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 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0.00000 0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.120038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961775 7.972959 6.685670 2 9 0 -2.018489 10.802728 2.800190 3 9 0 2.366575 9.395220 -0.054847 4 8 0 1.083376 8.432577 4.455565 5 7 0 1.115332 11.190447 5.099054 6 7 0 2.097016 10.918149 5.982103 7 7 0 2.730052 12.575641 4.579137 8 7 0 -0.484682 7.382121 6.489045 9 7 0 3.758514 4.215875 11.982162 10 6 0 3.039212 11.773533 5.629296 11 6 0 1.511149 12.175288 4.271206 12 6 0 -0.112705 10.433344 5.106644 13 6 0 -0.057032 9.194293 4.172750 14 6 0 -1.349038 8.335053 4.371636 15 6 0 -1.352174 7.108867 3.451821 16 6 0 -1.469125 7.889807 5.802128 17 6 0 -2.181896 7.279897 8.045551 18 6 0 -0.861541 7.036546 7.767928 19 6 0 2.977802 4.698296 11.269393 20 6 0 0.125556 6.445499 8.681323 21 6 0 -0.111895 6.374195 10.061047 22 6 0 0.817387 5.800591 10.912231 23 6 0 2.015282 5.290117 10.393831 24 6 0 2.267857 5.364711 9.018328 25 6 0 1.329321 5.937632 8.175088 26 6 0 0.056487 9.651385 2.723855 27 6 0 1.173931 9.306748 1.963451 28 6 0 1.281480 9.742305 0.651785 29 6 0 0.308409 10.522356 0.047123 30 6 0 -0.810995 10.873874 0.793773 31 6 0 -0.916156 10.437339 2.103755 32 1 0 3.982967 11.823856 6.155269 33 1 0 0.886141 12.564627 3.479446 34 1 0 0.931539 8.013622 5.323168 35 1 0 -2.212459 8.963227 4.133946 36 1 0 -2.731948 7.071850 8.951959 37 1 0 -1.024009 6.787125 10.479758 38 1 0 0.627649 5.752032 11.979098 39 1 0 3.196192 4.971143 8.618309 40 1 0 1.519937 5.990326 7.109036 41 1 0 1.954613 8.701581 2.407149 42 1 0 0.428275 10.844597 -0.981048 43 1 0 -1.604696 11.481730 0.373493 44 1 0 -0.937380 11.088953 4.820665 45 1 0 -0.265811 10.108327 6.137469 46 1 0 -0.463408 6.500619 3.634175 47 1 0 -2.239518 6.496784 3.633173 48 1 0 -1.354681 7.415217 2.402874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898401 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430689 3.905885 5.599209 2.832128 0.000000 6 N 5.895805 5.203391 6.231913 3.088018 1.348193 7 N 7.617025 5.371827 5.632140 4.460022 2.190068 8 N 2.554162 5.259351 7.416520 2.774402 4.358380 9 N 9.345094 12.691296 13.177735 9.032530 10.149297 10 C 7.181374 5.875938 6.198250 4.045359 2.079052 11 C 6.595169 4.062776 5.212990 3.771586 1.346074 12 C 4.082158 3.014662 5.819409 2.420245 1.442685 13 C 4.030379 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841294 15 C 3.714196 3.809621 5.599395 2.948154 5.045915 16 C 1.736539 4.218831 7.161216 2.936510 4.250642 17 C 1.714008 6.320668 9.527834 4.987852 5.903046 18 C 2.541483 6.340432 8.785208 4.086974 5.318441 19 C 8.186117 11.573868 12.274898 7.997622 9.148219 20 C 3.980877 7.626932 9.489136 4.766858 6.027175 21 C 4.697982 8.715908 10.844387 6.089913 7.023087 22 C 6.071661 9.943278 11.644662 6.977581 7.932991 23 C 6.761598 10.213891 11.231659 6.782810 7.978626 24 C 6.292321 9.306451 9.928608 5.624376 7.115351 25 C 4.977391 7.985394 8.986804 4.485542 6.090964 26 C 5.255758 2.374225 3.622611 2.353469 3.021827 27 C 6.417352 3.623484 2.346008 2.642538 3.658383 28 C 7.585747 4.077983 1.340607 4.027824 4.680056 29 C 7.827121 3.615584 2.348804 4.939849 5.159407 30 C 6.910543 2.342822 3.606040 4.791377 4.727198 31 C 5.590320 1.354131 4.064713 3.680789 3.696746 32 H 7.958654 6.951024 6.861235 4.774661 3.120917 33 H 6.794832 3.464470 4.972731 4.250359 2.136359 34 H 4.125041 4.779874 5.735084 0.975353 3.190019 35 H 2.837852 2.280414 6.220945 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827099 37 H 4.422245 8.722948 11.369966 6.590864 7.274477 38 H 6.770293 10.805736 12.693011 7.999785 8.783462 39 H 7.118045 9.749400 9.771610 5.811537 7.442774 40 H 4.918924 7.365176 7.976924 3.632642 5.589722 41 H 6.558010 4.511634 2.590805 2.242192 3.761011 42 H 8.860999 4.504017 2.591438 5.983624 6.128565 43 H 7.348246 2.553650 4.506439 5.760762 5.460250 44 H 4.157624 2.309338 6.128252 3.357542 2.073989 45 H 3.482605 3.832949 6.766295 2.730796 2.038835 46 H 4.209661 4.649940 5.476897 2.607620 5.160695 47 H 3.466769 4.391341 6.574079 3.932588 5.952672 48 H 4.608272 3.474728 4.879401 3.345547 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407455 6.399603 0.000000 9 N 9.147774 11.213751 7.629164 0.000000 10 C 1.320563 1.357126 5.695744 9.899217 0.000000 11 C 2.202454 1.319406 5.645937 11.307597 2.083457 12 C 2.425765 3.598468 3.370366 10.045696 3.464658 13 C 3.299297 4.400739 2.971881 10.016484 4.284942 14 C 4.597965 5.887667 2.477623 10.048622 5.715032 15 C 5.727990 6.915276 3.170480 10.356410 6.766445 16 C 4.681945 6.409823 1.303353 8.889252 5.953007 17 C 5.983627 8.011752 2.305145 7.757164 7.300070 18 C 5.197026 7.331405 1.377311 6.860091 6.498359 19 C 8.210835 10.337963 6.484090 1.162016 9.048395 20 C 5.583641 7.822402 2.460840 5.391210 6.796485 21 C 6.493428 8.751340 3.730158 4.830019 7.663077 22 C 7.220320 9.469302 4.874545 3.508034 8.277799 23 C 7.151558 9.348820 5.086615 2.591456 8.110728 24 C 6.331551 8.480422 4.247785 3.510868 7.290647 25 C 5.495825 7.678286 2.867035 4.833140 6.592611 26 C 4.047794 4.375078 4.429344 11.356321 4.673516 27 C 4.426993 4.466430 5.190009 11.531332 4.796116 28 C 5.519057 5.054725 6.539373 12.847356 5.656069 29 C 6.211260 5.533488 7.210301 13.932698 6.339036 30 C 5.947878 5.455640 6.688419 13.798167 6.246260 31 C 4.934771 4.898437 5.362024 12.575455 5.464411 32 H 2.099310 2.149225 6.308748 9.585637 1.081598 33 H 3.231160 2.146963 6.147782 12.257584 3.143788 34 H 3.198251 4.959864 1.940038 8.170488 4.321218 35 H 5.080254 6.138090 3.321387 10.944604 6.141168 36 H 6.850764 8.902064 3.348495 7.711343 8.151822 37 H 6.858212 9.078394 4.070710 5.633921 8.056117 38 H 8.050575 10.283052 5.833965 3.487420 9.077119 39 H 6.597323 8.623259 4.888293 3.493156 7.431781 40 H 5.087872 7.157593 2.517931 5.648651 6.159814 41 H 4.208770 4.508568 4.934877 10.726439 4.582082 42 H 7.160697 6.261817 8.283993 14.935704 7.167745 43 H 6.743649 6.137925 7.447229 14.707748 7.019579 44 H 3.253563 3.964674 4.090115 10.980786 4.115315 45 H 2.502580 4.182253 2.757483 9.223699 3.735550 46 H 5.619885 6.927989 2.987940 9.629827 6.637204 47 H 6.623554 7.908476 3.466883 10.530173 7.726162 48 H 6.082403 6.931894 4.177893 11.320040 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369749 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876957 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200632 4.781521 4.814410 3.912116 4.671193 18 C 6.653074 4.379660 4.269474 3.668593 4.344506 19 C 10.345584 8.967803 8.932332 8.917768 9.256023 20 C 7.362030 5.360784 5.283601 4.931353 5.474617 21 C 8.355191 6.404905 6.529013 6.143686 6.764606 22 C 9.231537 7.485473 7.596211 7.341408 7.878851 23 C 9.227474 7.676943 7.631443 7.540366 7.927112 24 C 8.336170 6.830768 6.599275 6.595195 6.865325 25 C 7.360822 5.630827 5.342895 5.233305 5.556208 26 C 3.298549 2.513518 1.523521 2.534445 2.996441 27 C 3.697022 3.578312 2.531584 3.620624 3.664305 28 C 4.367191 4.718798 3.806458 4.768362 4.659542 29 C 4.692722 5.077796 4.349494 5.121801 5.099158 30 C 4.379334 4.391188 3.847978 4.419978 4.640407 31 C 3.689189 3.108520 2.562030 3.122544 3.617475 32 H 3.127792 4.450581 5.212156 6.616900 7.616002 33 H 1.081251 2.861440 3.567828 4.866347 5.897130 34 H 4.331516 2.644311 1.922165 2.491940 3.088020 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121478 5.739906 5.873736 4.948482 5.670685 37 H 8.602642 6.557114 6.819667 6.309586 7.042947 38 H 10.072258 8.348259 8.559031 8.273618 8.858620 39 H 8.581165 7.288089 6.941287 7.071721 7.207641 40 H 6.804932 5.139601 4.623204 4.606747 4.782821 41 H 3.967115 3.815768 2.721549 3.861045 3.816139 42 H 5.525353 6.125503 5.433292 6.173158 6.064323 43 H 5.038023 5.072265 4.697019 5.094319 5.353673 44 H 2.734469 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170090 46 H 6.042064 4.213963 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861904 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716848 1.401822 22 C 5.975460 4.404758 3.772668 2.451532 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156107 3.761262 2.484605 3.718624 1.401161 26 C 3.860882 6.241375 5.755244 10.300165 6.765642 27 C 4.871232 7.236134 6.556593 10.540035 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573433 8.982762 8.551636 12.922255 9.550058 30 C 5.866976 8.208795 7.960307 12.737008 9.094014 31 C 4.524782 6.846640 6.606908 11.493844 7.764300 32 H 6.732514 7.888362 6.999161 8.828263 7.084299 33 H 5.726785 7.628272 7.211460 11.266654 8.067326 34 H 2.451106 4.200381 3.185383 7.108880 3.792865 35 H 2.118397 4.258543 4.329308 9.800156 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826413 2.740236 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674020 3.406832 40 H 3.774987 4.030337 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280208 9.778168 6.913799 42 H 7.638218 10.049854 9.628575 13.940962 10.620976 43 H 6.510788 8.766358 8.659654 13.628460 9.868001 44 H 3.388297 5.143697 5.011398 9.887125 6.131572 45 H 2.546026 3.913077 3.528332 8.131797 4.476681 46 H 2.764295 4.797991 4.187319 8.566613 5.081695 47 H 2.690424 4.481703 4.391624 9.421615 5.574946 48 H 3.434131 5.704594 5.400961 10.235586 6.523065 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037582 9.080589 9.038035 7.930077 6.717738 27 C 8.707714 9.617740 9.376167 8.155220 7.068205 28 C 10.090583 11.001329 10.736289 9.493961 8.430771 29 C 10.847238 11.857685 11.719390 10.532011 9.387532 30 C 10.325610 11.435603 11.459813 10.366943 9.134071 31 C 8.970757 10.104150 10.188846 9.147722 7.883566 32 H 7.856322 8.302367 8.032866 7.270438 6.765289 33 H 9.090380 10.050035 10.099613 9.188425 8.134035 34 H 5.120935 6.012334 5.856928 4.738848 3.549847 35 H 6.800440 8.070154 8.399506 7.541866 6.166787 36 H 2.929416 4.249299 5.271600 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406826 3.872632 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394928 2.143869 1.084241 41 H 8.262526 9.057894 8.684979 7.412186 6.426471 42 H 11.924938 12.924531 12.757693 11.549924 10.427129 43 H 11.052786 12.215025 12.322642 11.275982 10.010513 44 H 7.097322 8.255493 8.567666 7.788509 6.551808 45 H 5.418663 6.521370 6.821668 6.100879 4.908262 46 H 6.437719 7.422976 7.300834 6.143224 4.914339 47 H 6.771954 7.925530 8.078729 7.113220 5.803296 48 H 7.827890 8.929392 8.929059 7.816110 6.534950 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649025 5.638959 6.474505 7.246083 7.254666 33 H 3.121895 3.604836 4.014656 4.035528 3.598855 34 H 3.194434 3.608133 4.993257 5.875260 5.633195 35 H 2.758629 4.036916 4.993998 5.048542 4.095293 36 H 7.295111 8.312034 9.598532 10.022269 9.203339 37 H 8.338195 9.149149 10.518433 11.160966 10.514999 38 H 10.059359 10.641786 12.027376 12.854179 12.386059 39 H 8.155183 8.195984 9.481330 10.612280 10.588822 40 H 5.897021 6.131511 7.471967 8.478072 8.316540 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910842 4.965856 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320586 3.653293 4.737912 5.443988 5.226285 47 H 4.006246 4.726045 5.640879 5.962963 5.409417 48 H 2.663620 3.188238 3.928231 4.239074 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109044 4.159219 0.000000 34 H 4.433170 4.951917 4.910501 0.000000 35 H 2.824019 7.117039 4.795808 3.492953 0.000000 36 H 7.843566 8.688677 8.556259 5.241774 5.201964 37 H 9.137458 8.315027 9.275375 5.649681 6.813015 38 H 11.038924 9.057714 10.895979 7.036231 8.940045 39 H 9.446170 7.324293 9.455436 5.024271 8.080827 40 H 7.124838 6.403613 7.536382 2.762112 5.623174 41 H 3.368415 5.283108 4.149046 3.165933 4.518271 42 H 3.389596 8.032547 4.802516 6.928985 6.056087 43 H 2.135099 8.047855 4.126000 6.554353 4.566535 44 H 2.794039 5.150831 2.702168 3.633597 2.572182 45 H 4.099030 4.582082 3.798090 2.546472 3.019072 46 H 4.247932 7.379906 6.214291 2.662284 3.061599 47 H 4.429265 8.570763 6.827306 3.900318 2.516913 48 H 3.068387 7.874456 5.718105 3.756728 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309176 0.000000 38 H 4.710879 2.459148 0.000000 39 H 6.298185 4.957104 4.301407 0.000000 40 H 4.758633 4.297478 4.956860 2.475171 0.000000 41 H 8.213064 8.815007 10.103607 7.350932 5.444960 42 H 11.085362 12.244276 13.926211 11.589068 9.497638 43 H 9.711222 11.158545 13.134035 11.550467 9.235063 44 H 6.035328 7.109048 9.065054 8.302778 6.105002 45 H 4.819064 5.519124 7.341676 6.673133 4.592469 46 H 5.809596 6.874473 8.449173 6.369739 4.033450 47 H 5.372399 6.959704 8.856058 7.531673 5.145058 48 H 6.701140 8.108015 9.919671 8.081805 5.695762 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965283 4.514081 0.000000 45 H 4.563387 7.190072 6.074723 1.773867 0.000000 46 H 3.492370 6.400431 6.061852 4.762900 4.395575 47 H 4.894385 6.878346 5.989842 4.918712 4.817703 48 H 3.550518 5.137170 4.551640 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211878739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000048 0.000007 -0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1100 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1281 220. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000079 -0.000001104 -0.000000737 2 9 -0.000000081 -0.000000196 -0.000000183 3 9 0.000000884 0.000001399 0.000000602 4 8 0.000000306 0.000000490 -0.000000038 5 7 -0.000000919 0.000000343 0.000000962 6 7 -0.000000619 0.000000171 0.000000231 7 7 -0.000000694 0.000000743 0.000001164 8 7 -0.000000006 -0.000000393 -0.000000483 9 7 -0.000000321 -0.000000148 0.000000035 10 6 -0.000000954 0.000000941 0.000001379 11 6 -0.000000729 0.000000195 0.000000629 12 6 -0.000000283 0.000000087 0.000000210 13 6 0.000000118 0.000000062 0.000000085 14 6 0.000000308 -0.000000339 -0.000000416 15 6 0.000000761 -0.000000176 -0.000000505 16 6 0.000000068 -0.000000492 -0.000000450 17 6 -0.000000211 -0.000001031 -0.000000779 18 6 -0.000000041 -0.000000691 -0.000000319 19 6 -0.000000068 -0.000000120 0.000000078 20 6 -0.000000108 -0.000000559 -0.000000431 21 6 -0.000000423 -0.000000808 -0.000000503 22 6 -0.000000549 -0.000000686 -0.000000311 23 6 -0.000000159 -0.000000408 -0.000000099 24 6 0.000000058 -0.000000012 -0.000000132 25 6 -0.000000012 -0.000000072 -0.000000204 26 6 0.000000396 0.000000275 0.000000106 27 6 0.000000479 0.000000765 0.000000399 28 6 0.000000788 0.000000989 0.000000289 29 6 0.000000663 0.000000772 0.000000310 30 6 0.000000314 0.000000426 0.000000182 31 6 0.000000230 0.000000240 -0.000000016 32 1 -0.000001005 0.000000868 0.000001284 33 1 -0.000000677 0.000000476 0.000000692 34 1 0.000000095 0.000000160 0.000000111 35 1 0.000000175 -0.000000445 -0.000000465 36 1 -0.000000393 -0.000001329 -0.000000873 37 1 -0.000000619 -0.000001154 -0.000000551 38 1 -0.000000661 -0.000000951 -0.000000342 39 1 0.000000292 0.000000280 0.000000071 40 1 0.000000348 0.000000060 -0.000000101 41 1 0.000000592 0.000000892 0.000000406 42 1 0.000000773 0.000001016 0.000000362 43 1 0.000000297 0.000000276 0.000000027 44 1 -0.000000576 -0.000000249 0.000000147 45 1 -0.000000561 -0.000000266 0.000000081 46 1 0.000000914 0.000000094 -0.000000499 47 1 0.000000934 -0.000000400 -0.000000870 48 1 0.000000952 0.000000011 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000053 Search for a local minimum. Step number 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= 2.36D-11 DEPred=-3.12D-11 R=-7.58D-01 Trust test=-7.58D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.15385760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177672D-03 Quartic linear search produced a step of -0.76138. Iteration 1 RMS(Cart)= 0.00002823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 -0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 -0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 -0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 -0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 -0.00000 0.00000 1.84315 R7 2.54771 -0.00000 -0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 -0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 -0.00000 0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 -0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 0.00000 2.49332 R13 2.46298 -0.00000 -0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 -0.00000 0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 -0.00000 -0.00000 0.00000 0.00000 2.93395 R19 2.06292 0.00000 0.00000 -0.00000 0.00000 2.06292 R20 2.06290 -0.00000 -0.00000 0.00000 0.00000 2.06290 R21 2.95616 0.00000 -0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 -0.00000 0.00000 0.00000 2.87904 R23 2.89665 -0.00000 -0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 0.00000 0.00000 -0.00000 0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 -0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 -0.00000 -0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 -0.00000 -0.00000 0.00000 -0.00000 2.64781 R35 2.61650 0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 -0.00000 0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 -0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 -0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R42 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 -0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 0.00000 0.00000 -0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R50 2.61689 -0.00000 -0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 0.00000 0.00000 -0.00000 0.00000 2.04936 A1 1.56401 0.00000 -0.00000 0.00000 -0.00000 1.56401 A2 1.86141 -0.00000 -0.00000 0.00000 -0.00000 1.86141 A3 1.91397 -0.00000 -0.00000 0.00000 -0.00000 1.91397 A4 2.10642 0.00000 -0.00000 0.00000 -0.00000 2.10642 A5 2.26204 0.00000 0.00000 -0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 0.00000 1.78616 A7 1.78412 -0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 0.00000 1.96107 A9 2.01201 -0.00000 -0.00000 0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 -0.00000 0.00000 2.14578 A14 2.20887 -0.00000 -0.00000 0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 -0.00000 0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 0.00000 1.90339 A17 1.85522 0.00000 -0.00000 0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 0.00000 1.92709 A19 1.91285 0.00000 -0.00000 0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 0.00000 1.92642 A23 1.86984 -0.00000 -0.00000 0.00000 -0.00000 1.86984 A24 1.90949 0.00000 -0.00000 0.00000 -0.00000 1.90949 A25 1.91270 0.00000 0.00000 -0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 -0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 -0.00000 0.00000 1.92806 A29 1.88479 -0.00000 -0.00000 0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 -0.00000 0.00000 -0.00000 1.91133 A31 1.90431 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 0.00000 -0.00000 0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 -0.00000 0.00000 1.93024 A36 1.89758 0.00000 -0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 -0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 -0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 -0.00000 0.00000 0.00000 2.13974 A41 2.16116 -0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 0.00000 1.92763 A43 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 -0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 -0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 -0.00000 0.00000 2.09263 A50 2.07452 -0.00000 -0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 -0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 0.00000 -0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 -0.00000 0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 0.00000 2.09695 A59 2.09212 -0.00000 -0.00000 0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 -0.00000 -0.00000 0.00000 -0.00000 2.09116 A62 2.10045 -0.00000 -0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 0.00000 0.00000 -0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 -0.00000 0.00000 2.08135 A65 2.09364 -0.00000 -0.00000 0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 -0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 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3.10720 D10 -0.00517 -0.00000 -0.00000 0.00000 -0.00000 -0.00518 D11 -3.13879 -0.00000 -0.00000 0.00000 -0.00000 -3.13879 D12 -3.10432 -0.00000 0.00000 0.00000 0.00000 -3.10432 D13 0.04525 0.00000 0.00000 -0.00000 0.00000 0.04525 D14 -1.58356 0.00000 -0.00000 0.00000 -0.00000 -1.58356 D15 2.55361 0.00000 -0.00001 0.00000 -0.00000 2.55361 D16 0.51161 0.00000 -0.00001 0.00000 -0.00000 0.51161 D17 1.51155 -0.00000 -0.00001 0.00000 -0.00001 1.51154 D18 -0.63446 -0.00000 -0.00001 0.00000 -0.00001 -0.63447 D19 -2.67647 -0.00000 -0.00001 0.00000 -0.00001 -2.67648 D20 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D21 3.13304 -0.00000 -0.00000 0.00000 -0.00000 3.13304 D22 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D23 -3.13586 -0.00000 -0.00000 0.00000 -0.00000 -3.13586 D24 0.00414 0.00000 0.00000 -0.00000 0.00000 0.00415 D25 3.13741 -0.00000 -0.00000 0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 -0.00000 0.00000 3.13848 D122 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 -0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.052153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972979 6.685681 2 9 0 -2.018490 10.802729 2.800186 3 9 0 2.366572 9.395205 -0.054847 4 8 0 1.083373 8.432579 4.455567 5 7 0 1.115337 11.190448 5.099050 6 7 0 2.097017 10.918152 5.982103 7 7 0 2.730066 12.575629 4.579127 8 7 0 -0.484685 7.382125 6.489049 9 7 0 3.758517 4.215867 11.982154 10 6 0 3.039217 11.773529 5.629294 11 6 0 1.511162 12.175279 4.271194 12 6 0 -0.112704 10.433350 5.106641 13 6 0 -0.057034 9.194296 4.172751 14 6 0 -1.349042 8.335059 4.371641 15 6 0 -1.352182 7.108871 3.451829 16 6 0 -1.469126 7.889817 5.802134 17 6 0 -2.181894 7.279914 8.045560 18 6 0 -0.861542 7.036554 7.767934 19 6 0 2.977805 4.698291 11.269387 20 6 0 0.125555 6.445502 8.681326 21 6 0 -0.111917 6.374145 10.061044 22 6 0 0.817366 5.800539 10.912224 23 6 0 2.015285 5.290115 10.393829 24 6 0 2.267879 5.364760 9.018332 25 6 0 1.329342 5.937683 8.175095 26 6 0 0.056485 9.651382 2.723853 27 6 0 1.173928 9.306741 1.963451 28 6 0 1.281478 9.742294 0.651784 29 6 0 0.308409 10.522345 0.047119 30 6 0 -0.810995 10.873867 0.793768 31 6 0 -0.916157 10.437337 2.103751 32 1 0 3.982970 11.823852 6.155271 33 1 0 0.886159 12.564615 3.479428 34 1 0 0.931534 8.013625 5.323170 35 1 0 -2.212461 8.963235 4.133951 36 1 0 -2.731946 7.071876 8.951970 37 1 0 -1.024051 6.787033 10.479754 38 1 0 0.627611 5.751939 11.979087 39 1 0 3.196232 4.971230 8.618316 40 1 0 1.519975 5.990416 7.109048 41 1 0 1.954609 8.701574 2.407151 42 1 0 0.428274 10.844582 -0.981053 43 1 0 -1.604695 11.481723 0.373486 44 1 0 -0.937376 11.088962 4.820660 45 1 0 -0.265812 10.108337 6.137466 46 1 0 -0.463413 6.500627 3.634176 47 1 0 -2.239523 6.496785 3.633191 48 1 0 -1.354700 7.415218 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898402 0.000000 3 F 8.709117 5.418589 0.000000 4 O 4.641966 4.240219 4.787179 0.000000 5 N 5.430684 3.905889 5.599209 2.832125 0.000000 6 N 5.895797 5.203395 6.231918 3.088018 1.348193 7 N 7.617020 5.371833 5.632135 4.460014 2.190068 8 N 2.554162 5.259354 7.416518 2.774403 4.358382 9 N 9.345096 12.691300 13.177726 9.032528 10.149300 10 C 7.181367 5.875943 6.198254 4.045357 2.079053 11 C 6.595166 4.062782 5.212981 3.771577 1.346074 12 C 4.082155 3.014664 5.819409 2.420244 1.442685 13 C 4.030378 2.884146 4.877173 1.400259 2.493413 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714197 3.809619 5.599396 2.948156 5.045915 16 C 1.736538 4.218833 7.161215 2.936510 4.250640 17 C 1.714008 6.320671 9.527833 4.987851 5.903044 18 C 2.541483 6.340436 8.785207 4.086974 5.318443 19 C 8.186119 11.573872 12.274889 7.997620 9.148221 20 C 3.980877 7.626937 9.489132 4.766858 6.027179 21 C 4.697981 8.715930 10.844398 6.089930 7.023127 22 C 6.071661 9.943297 11.644670 6.977594 7.933026 23 C 6.761600 10.213896 11.231652 6.782809 7.978629 24 C 6.292324 9.306439 9.928585 5.624357 7.115319 25 C 4.977394 7.985380 8.986782 4.485521 6.090927 26 C 5.255758 2.374225 3.622611 2.353468 3.021829 27 C 6.417352 3.623484 2.346008 2.642537 3.658383 28 C 7.585748 4.077983 1.340607 4.027824 4.680057 29 C 7.827123 3.615584 2.348804 4.939848 5.159409 30 C 6.910545 2.342822 3.606040 4.791376 4.727201 31 C 5.590321 1.354131 4.064713 3.680789 3.696750 32 H 7.958645 6.951030 6.861242 4.774661 3.120917 33 H 6.794833 3.464476 4.972714 4.250348 2.136359 34 H 4.125037 4.779874 5.735082 0.975353 3.190019 35 H 2.837851 2.280415 6.220947 3.353738 4.118997 36 H 2.449669 7.229989 10.607333 6.051927 6.827095 37 H 4.422243 8.722987 11.369992 6.590895 7.274546 38 H 6.770291 10.805765 12.693027 7.999806 8.783516 39 H 7.118048 9.749377 9.771574 5.811505 7.442717 40 H 4.918930 7.365147 7.976886 3.632595 5.589648 41 H 6.558009 4.511634 2.590806 2.242190 3.761009 42 H 8.861001 4.504017 2.591438 5.983623 6.128567 43 H 7.348248 2.553650 4.506439 5.760762 5.460254 44 H 4.157624 2.309340 6.128250 3.357542 2.073989 45 H 3.482600 3.832949 6.766295 2.730796 2.038834 46 H 4.209668 4.649935 5.476887 2.607618 5.160691 47 H 3.466769 4.391345 6.574083 3.932587 5.952672 48 H 4.608270 3.474723 4.879410 3.345556 5.255737 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407456 6.399603 0.000000 9 N 9.147776 11.213748 7.629164 0.000000 10 C 1.320563 1.357126 5.695744 9.899216 0.000000 11 C 2.202454 1.319406 5.645938 11.307597 2.083457 12 C 2.425764 3.598468 3.370371 10.045702 3.464658 13 C 3.299298 4.400737 2.971883 10.016485 4.284943 14 C 4.597964 5.887666 2.477623 10.048622 5.715032 15 C 5.727991 6.915273 3.170477 10.356406 6.766445 16 C 4.681942 6.409821 1.303353 8.889253 5.953004 17 C 5.983620 8.011748 2.305145 7.757167 7.300063 18 C 5.197025 7.331405 1.377311 6.860092 6.498357 19 C 8.210836 10.337960 6.484091 1.162016 9.048393 20 C 5.583643 7.822403 2.460840 5.391210 6.796485 21 C 6.493470 8.751382 3.730164 4.830019 7.663120 22 C 7.220358 9.469340 4.874549 3.508034 8.277837 23 C 7.151560 9.348818 5.086615 2.591456 8.110727 24 C 6.331512 8.480377 4.247781 3.510868 7.290601 25 C 5.495781 7.678238 2.867029 4.833140 6.592562 26 C 4.047798 4.375077 4.429345 11.356320 4.673520 27 C 4.426997 4.466426 5.190008 11.531327 4.796119 28 C 5.519062 5.054723 6.539373 12.847350 5.656074 29 C 6.211265 5.533489 7.210301 13.932694 6.339042 30 C 5.947883 5.455644 6.688421 13.798166 6.246266 31 C 4.934776 4.898441 5.362026 12.575456 5.464417 32 H 2.099310 2.149225 6.308747 9.585633 1.081598 33 H 3.231160 2.146963 6.147783 12.257584 3.143788 34 H 3.198253 4.959859 1.940037 8.170487 4.321218 35 H 5.080253 6.138090 3.321387 10.944605 6.141167 36 H 6.850754 8.902058 3.348495 7.711349 8.151813 37 H 6.858285 9.078472 4.070722 5.633920 8.056194 38 H 8.050635 10.283116 5.833971 3.487420 9.077183 39 H 6.597255 8.623181 4.888286 3.493157 7.431701 40 H 5.087786 7.157504 2.517919 5.648651 6.159722 41 H 4.208774 4.508560 4.934875 10.726431 4.582084 42 H 7.160702 6.261819 8.283993 14.935699 7.167751 43 H 6.743654 6.137931 7.447231 14.707749 7.019587 44 H 3.253562 3.964676 4.090121 10.980794 4.115315 45 H 2.502578 4.182253 2.757489 9.223708 3.735549 46 H 5.619884 6.927979 2.987941 9.629826 6.637200 47 H 6.623553 7.908474 3.466873 10.530159 7.726160 48 H 6.082411 6.931897 4.177893 11.320040 6.979336 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369746 1.552580 0.000000 14 C 4.789378 2.543930 1.564331 0.000000 15 C 5.876954 3.914955 2.558542 1.532841 0.000000 16 C 5.439768 2.965325 2.520032 1.502987 2.479412 17 C 7.200632 4.781522 4.814410 3.912116 4.671193 18 C 6.653075 4.379665 4.269476 3.668593 4.344504 19 C 10.345584 8.967809 8.932332 8.917768 9.256019 20 C 7.362032 5.360791 5.283603 4.931353 5.474614 21 C 8.355232 6.404940 6.529032 6.143693 6.764599 22 C 9.231574 7.485504 7.596227 7.341413 7.878843 23 C 9.227474 7.676950 7.631445 7.540366 7.927109 24 C 8.336133 6.830747 6.599260 6.595190 6.865327 25 C 7.360781 5.630802 5.342876 5.233298 5.556212 26 C 3.298545 2.513518 1.523521 2.534446 2.996440 27 C 3.697014 3.578312 2.531584 3.620625 3.664306 28 C 4.367184 4.718798 3.806458 4.768363 4.659543 29 C 4.692719 5.077796 4.349494 5.121801 5.099158 30 C 4.379335 4.391188 3.847979 4.419979 4.640406 31 C 3.689190 3.108520 2.562030 3.122545 3.617474 32 H 3.127792 4.450581 5.212157 6.616900 7.616003 33 H 1.081251 2.861440 3.567822 4.866344 5.897125 34 H 4.331511 2.644312 1.922164 2.491937 3.088018 35 H 4.919495 2.741595 2.168124 1.093890 2.155003 36 H 8.121475 5.739904 5.873735 4.948482 5.670685 37 H 8.602716 6.557174 6.819702 6.309600 7.042938 38 H 10.072317 8.348304 8.559056 8.273626 8.858609 39 H 8.581098 7.288050 6.941259 7.071711 7.207646 40 H 6.804853 5.139547 4.623165 4.606735 4.782831 41 H 3.967105 3.815767 2.721548 3.861044 3.816140 42 H 5.525350 6.125503 5.433292 6.173159 6.064323 43 H 5.038026 5.072266 4.697019 5.094321 5.353672 44 H 2.734472 1.091648 2.187360 2.820473 4.229289 45 H 3.303461 1.091639 2.176962 2.726910 4.170089 46 H 6.042053 4.213960 2.776880 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861905 4.238159 2.825154 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719914 3.027771 2.501814 3.716848 1.401822 22 C 5.975463 4.404757 3.772669 2.451532 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539409 4.941112 3.761870 2.452637 2.423041 25 C 4.156103 3.761269 2.484606 3.718625 1.401161 26 C 3.860882 6.241375 5.755245 10.300164 6.765643 27 C 4.871232 7.236133 6.556593 10.540030 7.376695 28 C 6.125651 8.527965 7.909055 11.876573 8.756628 29 C 6.573433 8.982762 8.551637 12.922251 9.550058 30 C 5.866977 8.208797 7.960309 12.737007 9.094015 31 C 4.524784 6.846641 6.606911 11.493845 7.764303 32 H 6.732510 7.888353 6.999157 8.828259 7.084297 33 H 5.726785 7.628274 7.211463 11.266654 8.067329 34 H 2.451103 4.200378 3.185382 7.108879 3.792865 35 H 2.118397 4.258543 4.329309 9.800156 5.699467 36 H 3.490732 1.080471 2.213956 6.603452 2.937840 37 H 4.826423 2.740226 2.728120 4.582708 2.161615 38 H 6.864515 5.069582 4.647754 2.671565 3.407098 39 H 6.181796 5.880673 4.631872 2.674021 3.406832 40 H 3.774981 4.030347 2.683311 4.593830 2.150249 41 H 4.889460 7.136066 6.280206 9.778161 6.913796 42 H 7.638219 10.049855 9.628576 13.940957 10.620975 43 H 6.510790 8.766361 8.659658 13.628460 9.868004 44 H 3.388300 5.143700 5.011406 9.887133 6.131581 45 H 2.546025 3.913077 3.528338 8.131806 4.476690 46 H 2.764299 4.797997 4.187323 8.566612 5.081697 47 H 2.690421 4.481698 4.391615 9.421602 5.574934 48 H 3.434131 5.704593 5.400961 10.235586 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037599 9.080603 9.038035 7.930060 6.717720 27 C 8.707728 9.617751 9.376163 8.155200 7.068184 28 C 10.090597 11.001340 10.736284 9.493941 8.430751 29 C 10.847254 11.857698 11.719388 10.531992 9.387514 30 C 10.325629 11.435619 11.459813 10.366927 9.134054 31 C 8.970777 10.104167 10.188848 9.147707 7.883550 32 H 7.856365 8.302407 8.032862 7.270387 6.765236 33 H 9.090420 10.050070 10.099614 9.188390 8.133998 34 H 5.120951 6.012347 5.856928 4.738832 3.549826 35 H 6.800449 8.070161 8.399507 7.541860 6.166780 36 H 2.929407 4.249295 5.271605 5.283645 4.287655 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262538 9.057903 8.684973 7.412164 6.426448 42 H 11.924954 12.924543 12.757690 11.549905 10.427110 43 H 11.052806 12.215042 12.322643 11.275967 10.010497 44 H 7.097359 8.255525 8.567674 7.788491 6.551787 45 H 5.418702 6.521405 6.821678 6.100861 4.908238 46 H 6.437715 7.422971 7.300834 6.143231 4.914348 47 H 6.771930 7.925507 8.078716 7.113220 5.803299 48 H 7.827885 8.929388 8.929059 7.816114 6.534955 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649030 5.638965 6.474513 7.246092 7.254674 33 H 3.121887 3.604822 4.014642 4.035518 3.598851 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758629 4.036917 4.994000 5.048544 4.095295 36 H 7.295111 8.312032 9.598531 10.022268 9.203340 37 H 8.338228 9.149178 10.518461 11.160998 10.515034 38 H 10.059383 10.641806 12.027396 12.854202 12.386084 39 H 8.155153 8.195950 9.481295 10.612248 10.588793 40 H 5.896983 6.131471 7.471929 8.478037 8.316507 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910840 4.965855 4.034612 45 H 3.459109 4.487517 5.711462 6.131350 5.425714 46 H 3.320578 3.653284 4.737902 5.443978 5.226276 47 H 4.006248 4.726048 5.640883 5.962968 5.409423 48 H 2.663624 3.188247 3.928239 4.239078 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506818 0.000000 33 H 3.109042 4.159219 0.000000 34 H 4.433170 4.951917 4.910494 0.000000 35 H 2.824021 7.117038 4.795809 3.492951 0.000000 36 H 7.843566 8.688665 8.556260 5.241772 5.201963 37 H 9.137493 8.315104 9.275447 5.649708 6.813031 38 H 11.038950 9.057781 10.896035 7.036250 8.940055 39 H 9.446143 7.324204 9.455374 5.024242 8.080817 40 H 7.124805 6.403516 7.536309 2.762064 5.623161 41 H 3.368415 5.283112 4.149030 3.165931 4.518272 42 H 3.389596 8.032556 4.802506 6.928984 6.056089 43 H 2.135099 8.047863 4.126001 6.554352 4.566537 44 H 2.794040 5.150831 2.702172 3.633598 2.572183 45 H 4.099030 4.582080 3.798092 2.546475 3.019068 46 H 4.247924 7.379903 6.214277 2.662281 3.061599 47 H 4.429270 8.570761 6.827305 3.900312 2.516917 48 H 3.068387 7.874465 5.718102 3.756733 2.475624 36 37 38 39 40 36 H 0.000000 37 H 2.309148 0.000000 38 H 4.710869 2.459146 0.000000 39 H 6.298201 4.957104 4.301407 0.000000 40 H 4.758650 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815033 10.103624 7.350895 5.444917 42 H 11.085363 12.244307 13.926233 11.589035 9.497604 43 H 9.711223 11.158581 13.134062 11.550439 9.235032 44 H 6.035329 7.109111 9.065102 8.302743 6.104954 45 H 4.819061 5.519190 7.341726 6.673097 4.592416 46 H 5.809604 6.874466 8.449165 6.369749 4.033470 47 H 5.372395 6.959673 8.856028 7.531681 5.145077 48 H 6.701139 8.108010 9.919665 8.081812 5.695772 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965282 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492362 6.400422 6.061844 4.762898 4.395575 47 H 4.894385 6.878352 5.989849 4.918715 4.817700 48 H 3.550529 5.137173 4.551638 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213681633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-97095.chk" B after Tr= -0.000015 0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000041 -0.000004 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2282 248. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1108 585. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001042 -0.000000862 2 9 0.000000044 -0.000000235 -0.000000198 3 9 0.000000948 0.000001381 0.000000556 4 8 0.000000205 0.000000334 0.000000158 5 7 -0.000000561 0.000000359 0.000000593 6 7 -0.000000748 0.000000340 0.000000627 7 7 -0.000000886 0.000000908 0.000001088 8 7 0.000000078 -0.000000285 -0.000000226 9 7 -0.000000234 -0.000000115 0.000000086 10 6 -0.000000889 0.000000582 0.000001199 11 6 -0.000000818 0.000000353 0.000000764 12 6 -0.000000508 -0.000000024 0.000000251 13 6 0.000000163 0.000000101 0.000000021 14 6 0.000000259 -0.000000248 -0.000000356 15 6 0.000000822 -0.000000147 -0.000000586 16 6 0.000000034 -0.000000502 -0.000000542 17 6 -0.000000159 -0.000001169 -0.000000773 18 6 0.000000014 -0.000000712 -0.000000362 19 6 -0.000000029 -0.000000310 0.000000179 20 6 -0.000000117 -0.000000567 -0.000000449 21 6 -0.000000432 -0.000000674 -0.000000594 22 6 -0.000000622 -0.000000634 -0.000000222 23 6 -0.000000215 -0.000000292 -0.000000251 24 6 0.000000055 0.000000001 -0.000000308 25 6 -0.000000082 -0.000000194 -0.000000145 26 6 0.000000377 0.000000307 0.000000087 27 6 0.000000519 0.000000758 0.000000320 28 6 0.000000741 0.000000937 0.000000463 29 6 0.000000678 0.000000818 0.000000235 30 6 0.000000326 0.000000448 0.000000101 31 6 0.000000077 0.000000197 0.000000183 32 1 -0.000000984 0.000000872 0.000001289 33 1 -0.000000611 0.000000444 0.000000760 34 1 0.000000184 0.000000211 0.000000003 35 1 0.000000160 -0.000000488 -0.000000467 36 1 -0.000000387 -0.000001364 -0.000000869 37 1 -0.000000586 -0.000001115 -0.000000534 38 1 -0.000000645 -0.000000923 -0.000000283 39 1 0.000000292 0.000000239 0.000000082 40 1 0.000000325 0.000000044 -0.000000093 41 1 0.000000574 0.000000913 0.000000354 42 1 0.000000759 0.000001022 0.000000353 43 1 0.000000291 0.000000283 0.000000028 44 1 -0.000000521 -0.000000264 0.000000126 45 1 -0.000000546 -0.000000238 0.000000076 46 1 0.000000902 0.000000059 -0.000000456 47 1 0.000000899 -0.000000390 -0.000000882 48 1 0.000000970 0.000000024 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001381 RMS 0.000000561 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 0.000000046 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= -1.18D-11 DEPred=-1.05D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.77318117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 -0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 -0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 -0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.285658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961776 7.972953 6.685667 2 9 0 -2.018489 10.802729 2.800193 3 9 0 2.366573 9.395222 -0.054848 4 8 0 1.083377 8.432576 4.455564 5 7 0 1.115333 11.190446 5.099055 6 7 0 2.097018 10.918147 5.982101 7 7 0 2.730052 12.575641 4.579138 8 7 0 -0.484682 7.382120 6.489045 9 7 0 3.758514 4.215880 11.982165 10 6 0 3.039213 11.773532 5.629296 11 6 0 1.511150 12.175285 4.271205 12 6 0 -0.112705 10.433343 5.106645 13 6 0 -0.057032 9.194293 4.172750 14 6 0 -1.349038 8.335052 4.371636 15 6 0 -1.352174 7.108867 3.451820 16 6 0 -1.469125 7.889806 5.802127 17 6 0 -2.181897 7.279892 8.045549 18 6 0 -0.861541 7.036544 7.767927 19 6 0 2.977802 4.698299 11.269395 20 6 0 0.125556 6.445499 8.681323 21 6 0 -0.111894 6.374199 10.061047 22 6 0 0.817388 5.800597 10.912232 23 6 0 2.015283 5.290120 10.393832 24 6 0 2.267855 5.364708 9.018328 25 6 0 1.329319 5.937629 8.175088 26 6 0 0.056487 9.651385 2.723855 27 6 0 1.173930 9.306748 1.963451 28 6 0 1.281480 9.742306 0.651786 29 6 0 0.308409 10.522359 0.047124 30 6 0 -0.810995 10.873877 0.793775 31 6 0 -0.916156 10.437341 2.103756 32 1 0 3.982968 11.823855 6.155269 33 1 0 0.886141 12.564625 3.479446 34 1 0 0.931540 8.013622 5.323167 35 1 0 -2.212459 8.963227 4.133945 36 1 0 -2.731949 7.071843 8.951956 37 1 0 -1.024007 6.787133 10.479758 38 1 0 0.627652 5.752043 11.979100 39 1 0 3.196190 4.971137 8.618310 40 1 0 1.519934 5.990319 7.109035 41 1 0 1.954612 8.701581 2.407148 42 1 0 0.428274 10.844601 -0.981047 43 1 0 -1.604696 11.481734 0.373495 44 1 0 -0.937380 11.088952 4.820668 45 1 0 -0.265810 10.108325 6.137469 46 1 0 -0.463408 6.500620 3.634172 47 1 0 -2.239518 6.496783 3.633172 48 1 0 -1.354682 7.415218 2.402873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898401 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641969 4.240218 4.787180 0.000000 5 N 5.430692 3.905884 5.599209 2.832127 0.000000 6 N 5.895809 5.203389 6.231911 3.088016 1.348193 7 N 7.617028 5.371825 5.632140 4.460022 2.190068 8 N 2.554162 5.259350 7.416519 2.774403 4.358378 9 N 9.345095 12.691295 13.177737 9.032531 10.149295 10 C 7.181378 5.875937 6.198249 4.045359 2.079052 11 C 6.595171 4.062774 5.212987 3.771584 1.346074 12 C 4.082160 3.014661 5.819409 2.420245 1.442685 13 C 4.030380 2.884146 4.877173 1.400259 2.493412 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714194 3.809621 5.599394 2.948154 5.045915 16 C 1.736538 4.218831 7.161215 2.936511 4.250642 17 C 1.714008 6.320668 9.527834 4.987854 5.903048 18 C 2.541483 6.340431 8.785208 4.086975 5.318440 19 C 8.186117 11.573867 12.274899 7.997623 9.148216 20 C 3.980876 7.626931 9.489136 4.766858 6.027174 21 C 4.697982 8.715904 10.844385 6.089912 7.023082 22 C 6.071661 9.943275 11.644661 6.977580 7.932986 23 C 6.761598 10.213890 11.231660 6.782810 7.978623 24 C 6.292320 9.306451 9.928610 5.624377 7.115352 25 C 4.977391 7.985394 8.986806 4.485545 6.090965 26 C 5.255759 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642538 3.658383 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939849 5.159406 30 C 6.910544 2.342822 3.606040 4.791377 4.727197 31 C 5.590320 1.354131 4.064713 3.680789 3.696745 32 H 7.958658 6.951023 6.861235 4.774662 3.120917 33 H 6.794834 3.464468 4.972729 4.250357 2.136359 34 H 4.125042 4.779874 5.735083 0.975352 3.190018 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449671 7.229989 10.607334 6.051930 6.827102 37 H 4.422244 8.722943 11.369964 6.590862 7.274469 38 H 6.770293 10.805731 12.693009 7.999783 8.783455 39 H 7.118044 9.749402 9.771614 5.811540 7.442776 40 H 4.918924 7.365179 7.976928 3.632646 5.589727 41 H 6.558010 4.511634 2.590805 2.242191 3.761011 42 H 8.860999 4.504018 2.591438 5.983624 6.128564 43 H 7.348246 2.553651 4.506439 5.760762 5.460249 44 H 4.157626 2.309338 6.128253 3.357542 2.073989 45 H 3.482609 3.832949 6.766295 2.730795 2.038834 46 H 4.209659 4.649941 5.476895 2.607620 5.160695 47 H 3.466766 4.391342 6.574078 3.932588 5.952672 48 H 4.608270 3.474729 4.879400 3.345547 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407454 6.399603 0.000000 9 N 9.147771 11.213748 7.629165 0.000000 10 C 1.320563 1.357126 5.695744 9.899214 0.000000 11 C 2.202454 1.319406 5.645935 11.307594 2.083457 12 C 2.425764 3.598468 3.370364 10.045693 3.464658 13 C 3.299296 4.400739 2.971881 10.016484 4.284942 14 C 4.597965 5.887667 2.477623 10.048623 5.715033 15 C 5.727989 6.915275 3.170480 10.356413 6.766445 16 C 4.681946 6.409824 1.303353 8.889253 5.953008 17 C 5.983629 8.011754 2.305145 7.757165 7.300073 18 C 5.197026 7.331406 1.377311 6.860092 6.498359 19 C 8.210832 10.337960 6.484091 1.162016 9.048392 20 C 5.583640 7.822401 2.460840 5.391210 6.796484 21 C 6.493423 8.751335 3.730157 4.830020 7.663072 22 C 7.220315 9.469297 4.874544 3.508035 8.277793 23 C 7.151555 9.348817 5.086615 2.591457 8.110726 24 C 6.331551 8.480423 4.247786 3.510869 7.290648 25 C 5.495827 7.678288 2.867036 4.833140 6.592614 26 C 4.047792 4.375077 4.429343 11.356321 4.673516 27 C 4.426991 4.466430 5.190009 11.531333 4.796116 28 C 5.519055 5.054725 6.539373 12.847357 5.656069 29 C 6.211258 5.533486 7.210300 13.932699 6.339035 30 C 5.947876 5.455638 6.688419 13.798167 6.246258 31 C 4.934770 4.898436 5.362024 12.575455 5.464410 32 H 2.099310 2.149225 6.308748 9.585634 1.081598 33 H 3.231160 2.146963 6.147780 12.257581 3.143788 34 H 3.198249 4.959863 1.940039 8.170488 4.321218 35 H 5.080254 6.138090 3.321386 10.944605 6.141168 36 H 6.850768 8.902067 3.348495 7.711343 8.151826 37 H 6.858206 9.078386 4.070709 5.633922 8.056110 38 H 8.050568 10.283045 5.833964 3.487421 9.077112 39 H 6.597325 8.623263 4.888294 3.493157 7.431784 40 H 5.087877 7.157600 2.517933 5.648651 6.159821 41 H 4.208769 4.508568 4.934877 10.726440 4.582083 42 H 7.160695 6.261816 8.283992 14.935705 7.167744 43 H 6.743647 6.137923 7.447228 14.707748 7.019578 44 H 3.253563 3.964674 4.090113 10.980783 4.115315 45 H 2.502580 4.182252 2.757481 9.223696 3.735549 46 H 5.619884 6.927989 2.987941 9.629831 6.637204 47 H 6.623554 7.908476 3.466884 10.530175 7.726162 48 H 6.082402 6.931894 4.177894 11.320043 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789379 2.543930 1.564330 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200634 4.781523 4.814411 3.912116 4.671192 18 C 6.653073 4.379659 4.269474 3.668593 4.344506 19 C 10.345581 8.967800 8.932331 8.917769 9.256026 20 C 7.362028 5.360782 5.283600 4.931353 5.474618 21 C 8.355186 6.404900 6.529010 6.143685 6.764607 22 C 9.231532 7.485469 7.596209 7.341408 7.878853 23 C 9.227471 7.676941 7.631443 7.540366 7.927114 24 C 8.336170 6.830767 6.599276 6.595196 6.865327 25 C 7.360823 5.630827 5.342896 5.233305 5.556209 26 C 3.298547 2.513518 1.523521 2.534445 2.996440 27 C 3.697020 3.578312 2.531584 3.620624 3.664304 28 C 4.367188 4.718798 3.806458 4.768362 4.659541 29 C 4.692719 5.077796 4.349494 5.121800 5.099158 30 C 4.379331 4.391188 3.847978 4.419978 4.640407 31 C 3.689187 3.108519 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212156 6.616901 7.616002 33 H 1.081251 2.861440 3.567827 4.866345 5.897128 34 H 4.331514 2.644311 1.922165 2.491940 3.088020 35 H 4.919493 2.741596 2.168124 1.093890 2.155003 36 H 8.121480 5.739908 5.873737 4.948482 5.670683 37 H 8.602635 6.557107 6.819663 6.309584 7.042948 38 H 10.072251 8.348253 8.559028 8.273618 8.858622 39 H 8.581167 7.288090 6.941289 7.071723 7.207643 40 H 6.804937 5.139605 4.623207 4.606749 4.782821 41 H 3.967114 3.815768 2.721549 3.861044 3.816138 42 H 5.525350 6.125503 5.433292 6.173158 6.064323 43 H 5.038020 5.072265 4.697019 5.094320 5.353673 44 H 2.734470 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726912 4.170090 46 H 6.042062 4.213962 2.776883 2.166411 1.092301 47 H 6.835201 4.710728 3.511545 2.171984 1.093121 48 H 5.861902 4.238157 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501813 3.716849 1.401822 22 C 5.975459 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761261 2.484605 3.718625 1.401161 26 C 3.860882 6.241375 5.755244 10.300165 6.765641 27 C 4.871232 7.236134 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876580 8.756630 29 C 6.573432 8.982761 8.551636 12.922256 9.550058 30 C 5.866976 8.208795 7.960306 12.737008 9.094013 31 C 4.524782 6.846640 6.606908 11.493844 7.764299 32 H 6.732516 7.888365 6.999162 8.828260 7.084299 33 H 5.726785 7.628273 7.211459 11.266651 8.067324 34 H 2.451107 4.200382 3.185384 7.108881 3.792866 35 H 2.118397 4.258543 4.329308 9.800156 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826412 2.740236 2.728118 4.582710 2.161614 38 H 6.864510 5.069587 4.647754 2.671566 3.407098 39 H 6.181802 5.880665 4.631872 2.674021 3.406832 40 H 3.774988 4.030336 2.683310 4.593831 2.150248 41 H 4.889461 7.136068 6.280208 9.778170 6.913799 42 H 7.638218 10.049854 9.628575 13.940963 10.620976 43 H 6.510788 8.766358 8.659654 13.628459 9.868000 44 H 3.388297 5.143697 5.011397 9.887122 6.131570 45 H 2.546026 3.913079 3.528332 8.131793 4.476679 46 H 2.764295 4.797990 4.187320 8.566616 5.081697 47 H 2.690424 4.481702 4.391624 9.421618 5.574947 48 H 3.434131 5.704594 5.400962 10.235589 6.523066 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787390 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037579 9.080587 9.038035 7.930078 6.717740 27 C 8.707712 9.617739 9.376168 8.155222 7.068207 28 C 10.090581 11.001328 10.736289 9.493963 8.430773 29 C 10.847236 11.857683 11.719390 10.532012 9.387534 30 C 10.325608 11.435601 11.459812 10.366944 9.134072 31 C 8.970754 10.104148 10.188846 9.147722 7.883567 32 H 7.856318 8.302362 8.032863 7.270439 6.765292 33 H 9.090375 10.050030 10.099610 9.188425 8.134036 34 H 5.120934 6.012334 5.856928 4.738850 3.549849 35 H 6.800439 8.070153 8.399506 7.541866 6.166787 36 H 2.929416 4.249299 5.271599 5.283631 4.287641 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262525 9.057893 8.684980 7.412188 6.426473 42 H 11.924936 12.924529 12.757693 11.549925 10.427131 43 H 11.052783 12.215022 12.322641 11.275983 10.010514 44 H 7.097316 8.255487 8.567662 7.788508 6.551808 45 H 5.418657 6.521364 6.821665 6.100877 4.908262 46 H 6.437722 7.422979 7.300837 6.143226 4.914340 47 H 6.771956 7.925532 8.078731 7.113221 5.803296 48 H 7.827891 8.929394 8.929061 7.816112 6.534952 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395104 1.384801 32 H 5.649025 5.638959 6.474505 7.246082 7.254665 33 H 3.121893 3.604834 4.014653 4.035525 3.598851 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095293 36 H 7.295112 8.312034 9.598532 10.022269 9.203339 37 H 8.338191 9.149146 10.518429 11.160963 10.514995 38 H 10.059356 10.641784 12.027374 12.854177 12.386056 39 H 8.155186 8.195987 9.481333 10.612283 10.588825 40 H 5.897024 6.131514 7.471971 8.478076 8.316543 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974616 4.910842 4.965857 4.034612 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320586 3.653292 4.737910 5.443987 5.226285 47 H 4.006246 4.726045 5.640878 5.962963 5.409418 48 H 2.663620 3.188237 3.928230 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506811 0.000000 33 H 3.109041 4.159219 0.000000 34 H 4.433170 4.951917 4.910499 0.000000 35 H 2.824018 7.117039 4.795806 3.492954 0.000000 36 H 7.843566 8.688682 8.556261 5.241776 5.201964 37 H 9.137453 8.315020 9.275368 5.649679 6.813013 38 H 11.038920 9.057706 10.895972 7.036230 8.940043 39 H 9.446172 7.324297 9.455438 5.024273 8.080828 40 H 7.124841 6.403620 7.536386 2.762117 5.623176 41 H 3.368415 5.283109 4.149044 3.165933 4.518270 42 H 3.389596 8.032546 4.802513 6.928985 6.056086 43 H 2.135099 8.047853 4.125997 6.554353 4.566534 44 H 2.794039 5.150831 2.702169 3.633597 2.572182 45 H 4.099029 4.582081 3.798090 2.546472 3.019073 46 H 4.247932 7.379906 6.214289 2.662284 3.061599 47 H 4.429265 8.570764 6.827304 3.900319 2.516913 48 H 3.068388 7.874456 5.718103 3.756729 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309179 0.000000 38 H 4.710880 2.459149 0.000000 39 H 6.298184 4.957105 4.301408 0.000000 40 H 4.758631 4.297478 4.956861 2.475171 0.000000 41 H 8.213064 8.815005 10.103606 7.350935 5.444964 42 H 11.085363 12.244273 13.926209 11.589072 9.497642 43 H 9.711222 11.158540 13.134032 11.550469 9.235067 44 H 6.035329 7.109040 9.065047 8.302779 6.105005 45 H 4.819067 5.519117 7.341670 6.673133 4.592472 46 H 5.809596 6.874475 8.449177 6.369741 4.033451 47 H 5.372397 6.959706 8.856061 7.531674 5.145057 48 H 6.701139 8.108015 9.919673 8.081808 5.695763 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459623 5.965284 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492368 6.400431 6.061852 4.762900 4.395575 47 H 4.894383 6.878346 5.989843 4.918712 4.817703 48 H 3.550517 5.137170 4.551641 4.417714 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212437767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000047 0.000004 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3247 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2440 2175. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000101 -0.000001111 -0.000000632 2 9 -0.000000156 -0.000000170 -0.000000134 3 9 0.000000892 0.000001393 0.000000612 4 8 0.000000327 0.000000490 -0.000000064 5 7 -0.000000826 0.000000058 0.000000662 6 7 -0.000000684 0.000000332 0.000000647 7 7 -0.000000705 0.000000435 0.000001069 8 7 0.000000086 -0.000000394 -0.000000541 9 7 -0.000000369 -0.000000081 -0.000000010 10 6 -0.000000977 0.000001040 0.000001121 11 6 -0.000000629 0.000000704 0.000000930 12 6 -0.000000213 -0.000000049 0.000000138 13 6 0.000000021 0.000000056 0.000000064 14 6 0.000000338 -0.000000365 -0.000000475 15 6 0.000000747 -0.000000159 -0.000000519 16 6 0.000000147 -0.000000528 -0.000000372 17 6 -0.000000288 -0.000001015 -0.000000743 18 6 -0.000000240 -0.000000585 -0.000000517 19 6 -0.000000215 -0.000000101 -0.000000062 20 6 -0.000000179 -0.000000542 -0.000000337 21 6 -0.000000317 -0.000000895 -0.000000236 22 6 -0.000000384 -0.000000755 -0.000000407 23 6 -0.000000239 -0.000000348 -0.000000033 24 6 0.000000110 -0.000000065 0.000000118 25 6 0.000000181 -0.000000159 -0.000000258 26 6 0.000000238 0.000000368 0.000000140 27 6 0.000000525 0.000000757 0.000000337 28 6 0.000000712 0.000001071 0.000000174 29 6 0.000000558 0.000000793 0.000000427 30 6 0.000000415 0.000000358 0.000000202 31 6 0.000000379 0.000000239 -0.000000264 32 1 -0.000001055 0.000000834 0.000001270 33 1 -0.000000704 0.000000473 0.000000688 34 1 0.000000063 0.000000111 0.000000217 35 1 0.000000163 -0.000000449 -0.000000457 36 1 -0.000000366 -0.000001319 -0.000000906 37 1 -0.000000636 -0.000001147 -0.000000569 38 1 -0.000000660 -0.000000945 -0.000000442 39 1 0.000000270 0.000000299 0.000000057 40 1 0.000000347 0.000000080 -0.000000175 41 1 0.000000653 0.000000853 0.000000438 42 1 0.000000773 0.000000998 0.000000406 43 1 0.000000334 0.000000245 0.000000048 44 1 -0.000000581 -0.000000222 0.000000127 45 1 -0.000000577 -0.000000285 0.000000161 46 1 0.000000928 0.000000076 -0.000000490 47 1 0.000000938 -0.000000390 -0.000000866 48 1 0.000000954 0.000000015 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001393 RMS 0.000000566 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 0.000000057 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -2.23D-11 DEPred=-2.29D-11 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.76070943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23900 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54771 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 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-3.12461 D102 0.01295 -0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.727426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972967 6.685677 2 9 0 -2.018490 10.802731 2.800186 3 9 0 2.366573 9.395206 -0.054846 4 8 0 1.083372 8.432579 4.455567 5 7 0 1.115338 11.190448 5.099050 6 7 0 2.097018 10.918152 5.982102 7 7 0 2.730068 12.575627 4.579124 8 7 0 -0.484684 7.382128 6.489050 9 7 0 3.758518 4.215871 11.982157 10 6 0 3.039219 11.773529 5.629293 11 6 0 1.511163 12.175277 4.271193 12 6 0 -0.112703 10.433350 5.106642 13 6 0 -0.057035 9.194297 4.172751 14 6 0 -1.349043 8.335060 4.371642 15 6 0 -1.352184 7.108872 3.451829 16 6 0 -1.469127 7.889816 5.802134 17 6 0 -2.181897 7.279903 8.045557 18 6 0 -0.861542 7.036551 7.767933 19 6 0 2.977806 4.698295 11.269389 20 6 0 0.125555 6.445501 8.681326 21 6 0 -0.111914 6.374151 10.061044 22 6 0 0.817369 5.800546 10.912225 23 6 0 2.015285 5.290117 10.393830 24 6 0 2.267878 5.364757 9.018332 25 6 0 1.329340 5.937679 8.175095 26 6 0 0.056484 9.651383 2.723854 27 6 0 1.173928 9.306742 1.963452 28 6 0 1.281479 9.742295 0.651785 29 6 0 0.308409 10.522347 0.047121 30 6 0 -0.810994 10.873870 0.793769 31 6 0 -0.916156 10.437338 2.103752 32 1 0 3.982972 11.823851 6.155269 33 1 0 0.886159 12.564613 3.479428 34 1 0 0.931533 8.013625 5.323170 35 1 0 -2.212462 8.963237 4.133952 36 1 0 -2.731950 7.071858 8.951965 37 1 0 -1.024046 6.787043 10.479754 38 1 0 0.627615 5.751951 11.979088 39 1 0 3.196230 4.971224 8.618316 40 1 0 1.519972 5.990406 7.109047 41 1 0 1.954608 8.701575 2.407153 42 1 0 0.428276 10.844584 -0.981052 43 1 0 -1.604694 11.481726 0.373486 44 1 0 -0.937376 11.088962 4.820663 45 1 0 -0.265809 10.108336 6.137467 46 1 0 -0.463418 6.500625 3.634179 47 1 0 -2.239528 6.496790 3.633186 48 1 0 -1.354697 7.415220 2.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641968 4.240219 4.787178 0.000000 5 N 5.430693 3.905890 5.599208 2.832125 0.000000 6 N 5.895807 5.203395 6.231915 3.088019 1.348193 7 N 7.617030 5.371832 5.632130 4.460013 2.190068 8 N 2.554162 5.259354 7.416517 2.774402 4.358379 9 N 9.345096 12.691301 13.177726 9.032529 10.149299 10 C 7.181376 5.875943 6.198250 4.045357 2.079053 11 C 6.595175 4.062781 5.212977 3.771576 1.346074 12 C 4.082163 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714193 3.809619 5.599397 2.948156 5.045915 16 C 1.736538 4.218835 7.161216 2.936510 4.250642 17 C 1.714008 6.320675 9.527833 4.987853 5.903052 18 C 2.541483 6.340438 8.785206 4.086974 5.318444 19 C 8.186119 11.573873 12.274889 7.997621 9.148220 20 C 3.980877 7.626938 9.489131 4.766857 6.027179 21 C 4.697981 8.715929 10.844395 6.089927 7.023122 22 C 6.071661 9.943296 11.644667 6.977593 7.933022 23 C 6.761599 10.213897 11.231651 6.782809 7.978627 24 C 6.292323 9.306442 9.928586 5.624359 7.115321 25 C 4.977394 7.985383 8.986783 4.485523 6.090930 26 C 5.255761 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642536 3.658382 28 C 7.585750 4.077983 1.340607 4.027823 4.680055 29 C 7.827125 3.615583 2.348804 4.939848 5.159407 30 C 6.910549 2.342822 3.606040 4.791376 4.727200 31 C 5.590325 1.354131 4.064713 3.680789 3.696749 32 H 7.958654 6.951030 6.861238 4.774661 3.120917 33 H 6.794841 3.464475 4.972711 4.250347 2.136359 34 H 4.125038 4.779874 5.735082 0.975353 3.190018 35 H 2.837853 2.280416 6.220947 3.353738 4.118996 36 H 2.449669 7.229995 10.607333 6.051929 6.827105 37 H 4.422243 8.722984 11.369987 6.590891 7.274539 38 H 6.770291 10.805763 12.693024 7.999804 8.783510 39 H 7.118048 9.749381 9.771576 5.811508 7.442721 40 H 4.918929 7.365153 7.976889 3.632600 5.589655 41 H 6.558010 4.511634 2.590806 2.242189 3.761007 42 H 8.861003 4.504017 2.591437 5.983623 6.128565 43 H 7.348253 2.553650 4.506439 5.760762 5.460253 44 H 4.157631 2.309343 6.128252 3.357542 2.073989 45 H 3.482610 3.832952 6.766294 2.730795 2.038834 46 H 4.209660 4.649937 5.476893 2.607621 5.160693 47 H 3.466763 4.391342 6.574083 3.932589 5.952672 48 H 4.608268 3.474724 4.879407 3.345552 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407454 6.399600 0.000000 9 N 9.147775 11.213747 7.629165 0.000000 10 C 1.320563 1.357126 5.695742 9.899215 0.000000 11 C 2.202454 1.319406 5.645935 11.307595 2.083457 12 C 2.425764 3.598468 3.370368 10.045700 3.464658 13 C 3.299299 4.400736 2.971882 10.016485 4.284943 14 C 4.597965 5.887665 2.477623 10.048623 5.715032 15 C 5.727992 6.915272 3.170479 10.356409 6.766446 16 C 4.681944 6.409822 1.303353 8.889253 5.953006 17 C 5.983629 8.011757 2.305145 7.757167 7.300072 18 C 5.197027 7.331407 1.377311 6.860093 6.498360 19 C 8.210835 10.337958 6.484091 1.162016 9.048392 20 C 5.583643 7.822403 2.460840 5.391211 6.796485 21 C 6.493465 8.751378 3.730163 4.830020 7.663116 22 C 7.220353 9.469336 4.874548 3.508034 8.277833 23 C 7.151558 9.348816 5.086616 2.591456 8.110726 24 C 6.331515 8.480380 4.247782 3.510869 7.290604 25 C 5.495785 7.678242 2.867030 4.833140 6.592567 26 C 4.047797 4.375075 4.429344 11.356320 4.673519 27 C 4.426996 4.466422 5.190007 11.531328 4.796117 28 C 5.519060 5.054718 6.539372 12.847350 5.656071 29 C 6.211263 5.533484 7.210300 13.932694 6.339040 30 C 5.947882 5.455640 6.688420 13.798166 6.246264 31 C 4.934775 4.898438 5.362026 12.575457 5.464415 32 H 2.099310 2.149225 6.308745 9.585633 1.081598 33 H 3.231160 2.146963 6.147780 12.257583 3.143788 34 H 3.198253 4.959858 1.940035 8.170488 4.321218 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850766 8.902070 3.348495 7.711348 8.151825 37 H 6.858278 9.078464 4.070719 5.633920 8.056186 38 H 8.050628 10.283109 5.833970 3.487420 9.077177 39 H 6.597260 8.623185 4.888288 3.493157 7.431707 40 H 5.087795 7.157512 2.517922 5.648651 6.159731 41 H 4.208772 4.508556 4.934874 10.726431 4.582081 42 H 7.160700 6.261814 8.283992 14.935699 7.167748 43 H 6.743653 6.137928 7.447231 14.707750 7.019585 44 H 3.253562 3.964676 4.090118 10.980791 4.115315 45 H 2.502577 4.182253 2.757485 9.223705 3.735548 46 H 5.619886 6.927981 2.987941 9.629827 6.637203 47 H 6.623555 7.908473 3.466880 10.530168 7.726162 48 H 6.082408 6.931892 4.177894 11.320040 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789377 2.543930 1.564331 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200639 4.781528 4.814412 3.912116 4.671189 18 C 6.653077 4.379666 4.269477 3.668593 4.344504 19 C 10.345582 8.967807 8.932332 8.917769 9.256022 20 C 7.362032 5.360789 5.283603 4.931353 5.474615 21 C 8.355228 6.404935 6.529029 6.143692 6.764600 22 C 9.231569 7.485500 7.596225 7.341412 7.878845 23 C 9.227473 7.676948 7.631444 7.540367 7.927111 24 C 8.336135 6.830748 6.599261 6.595191 6.865329 25 C 7.360784 5.630804 5.342878 5.233300 5.556213 26 C 3.298543 2.513518 1.523521 2.534446 2.996441 27 C 3.697011 3.578311 2.531584 3.620625 3.664306 28 C 4.367181 4.718798 3.806458 4.768363 4.659543 29 C 4.692716 5.077796 4.349494 5.121802 5.099159 30 C 4.379332 4.391189 3.847979 4.419980 4.640407 31 C 3.689188 3.108521 2.562031 3.122546 3.617474 32 H 3.127792 4.450581 5.212157 6.616900 7.616003 33 H 1.081251 2.861440 3.567821 4.866343 5.897123 34 H 4.331510 2.644311 1.922164 2.491937 3.088019 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121485 5.739912 5.873738 4.948482 5.670681 37 H 8.602708 6.557167 6.819697 6.309597 7.042939 38 H 10.072310 8.348298 8.559053 8.273625 8.858611 39 H 8.581103 7.288053 6.941262 7.071714 7.207649 40 H 6.804860 5.139553 4.623170 4.606738 4.782833 41 H 3.967102 3.815766 2.721548 3.861044 3.816141 42 H 5.525347 6.125503 5.433292 6.173160 6.064323 43 H 5.038024 5.072267 4.697020 5.094321 5.353672 44 H 2.734473 1.091648 2.187360 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170089 46 H 6.042056 4.213962 2.776882 2.166411 1.092301 47 H 6.835199 4.710728 3.511545 2.171985 1.093121 48 H 5.861901 4.238158 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736402 6.609110 5.698091 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027772 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539410 4.941111 3.761870 2.452637 2.423042 25 C 4.156104 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755246 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540030 7.376694 28 C 6.125652 8.527966 7.909055 11.876573 8.756628 29 C 6.573434 8.982764 8.551637 12.922251 9.550058 30 C 5.866978 8.208800 7.960310 12.737007 9.094015 31 C 4.524785 6.846645 6.606912 11.493845 7.764303 32 H 6.732512 7.888363 6.999161 8.828258 7.084298 33 H 5.726785 7.628281 7.211464 11.266652 8.067329 34 H 2.451103 4.200379 3.185382 7.108880 3.792865 35 H 2.118397 4.258544 4.329309 9.800157 5.699467 36 H 3.490732 1.080471 2.213956 6.603451 2.937840 37 H 4.826421 2.740228 2.728120 4.582708 2.161615 38 H 6.864515 5.069582 4.647754 2.671565 3.407098 39 H 6.181798 5.880672 4.631873 2.674021 3.406832 40 H 3.774983 4.030346 2.683311 4.593831 2.150249 41 H 4.889460 7.136065 6.280205 9.778161 6.913794 42 H 7.638220 10.049857 9.628576 13.940957 10.620975 43 H 6.510792 8.766364 8.659659 13.628461 9.868004 44 H 3.388300 5.143705 5.011405 9.887130 6.131579 45 H 2.546026 3.913084 3.528339 8.131802 4.476688 46 H 2.764296 4.797989 4.187319 8.566613 5.081694 47 H 2.690423 4.481696 4.391619 9.421611 5.574940 48 H 3.434131 5.704591 5.400960 10.235586 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037597 9.080601 9.038035 7.930062 6.717722 27 C 8.707725 9.617749 9.376163 8.155202 7.068186 28 C 10.090594 11.001337 10.736284 9.493942 8.430752 29 C 10.847251 11.857696 11.719387 10.531994 9.387515 30 C 10.325627 11.435617 11.459813 10.366929 9.134056 31 C 8.970775 10.104166 10.188848 9.147709 7.883552 32 H 7.856361 8.302403 8.032862 7.270390 6.765241 33 H 9.090415 10.050066 10.099613 9.188392 8.134000 34 H 5.120948 6.012345 5.856928 4.738834 3.549828 35 H 6.800447 8.070160 8.399507 7.541861 6.166782 36 H 2.929409 4.249296 5.271604 5.283642 4.287653 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262534 9.057900 8.684972 7.412165 6.426448 42 H 11.924951 12.924541 12.757689 11.549906 10.427112 43 H 11.052804 12.215040 12.322644 11.275969 10.010500 44 H 7.097353 8.255520 8.567671 7.788492 6.551788 45 H 5.418697 6.521399 6.821674 6.100860 4.908239 46 H 6.437713 7.422970 7.300834 6.143230 4.914347 47 H 6.771937 7.925515 8.078725 7.113227 5.803305 48 H 7.827885 8.929389 8.929059 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386270 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638962 6.474509 7.246088 7.254671 33 H 3.121884 3.604819 4.014638 4.035515 3.598848 34 H 3.194434 3.608132 4.993255 5.875259 5.633194 35 H 2.758630 4.036918 4.994001 5.048545 4.095297 36 H 7.295113 8.312034 9.598533 10.022271 9.203343 37 H 8.338224 9.149174 10.518457 11.160994 10.515030 38 H 10.059380 10.641803 12.027393 12.854199 12.386081 39 H 8.155157 8.195953 9.481298 10.612251 10.588796 40 H 5.896988 6.131475 7.471933 8.478041 8.316511 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870307 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320583 3.653290 4.737907 5.443983 5.226280 47 H 4.006247 4.726048 5.640882 5.962966 5.409420 48 H 2.663622 3.188243 3.928236 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506817 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951918 4.910493 0.000000 35 H 2.824022 7.117038 4.795807 3.492951 0.000000 36 H 7.843570 8.688678 8.556269 5.241773 5.201964 37 H 9.137490 8.315097 9.275440 5.649704 6.813028 38 H 11.038947 9.057774 10.896029 7.036248 8.940053 39 H 9.446146 7.324211 9.455378 5.024246 8.080819 40 H 7.124809 6.403525 7.536316 2.762070 5.623164 41 H 3.368415 5.283109 4.149027 3.165931 4.518272 42 H 3.389596 8.032552 4.802503 6.928983 6.056091 43 H 2.135099 8.047861 4.125999 6.554352 4.566538 44 H 2.794042 5.150831 2.702173 3.633597 2.572182 45 H 4.099031 4.582080 3.798093 2.546472 3.019069 46 H 4.247928 7.379906 6.214279 2.662283 3.061599 47 H 4.429267 8.570763 6.827301 3.900316 2.516915 48 H 3.068386 7.874461 5.718097 3.756730 2.475626 36 37 38 39 40 36 H 0.000000 37 H 2.309154 0.000000 38 H 4.710871 2.459147 0.000000 39 H 6.298198 4.957104 4.301407 0.000000 40 H 4.758647 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815028 10.103620 7.350898 5.444920 42 H 11.085365 12.244303 13.926230 11.589038 9.497607 43 H 9.711227 11.158577 13.134059 11.550442 9.235037 44 H 6.035336 7.109102 9.065094 8.302745 6.104959 45 H 4.819071 5.519182 7.341719 6.673098 4.592420 46 H 5.809595 6.874463 8.449164 6.369750 4.033469 47 H 5.372391 6.959679 8.856036 7.531688 5.145082 48 H 6.701136 8.108009 9.919666 8.081812 5.695771 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965284 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773867 0.000000 46 H 3.492367 6.400426 6.061847 4.762900 4.395575 47 H 4.894386 6.878349 5.989845 4.918713 4.817702 48 H 3.550525 5.137172 4.551638 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311364 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212466476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000036 -0.000004 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 414. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3519 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 414. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3045 2472. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000125 -0.000001002 -0.000000873 2 9 0.000000044 -0.000000245 -0.000000138 3 9 0.000000976 0.000001372 0.000000546 4 8 0.000000210 0.000000223 0.000000303 5 7 -0.000000607 0.000000419 0.000000511 6 7 -0.000000705 0.000000431 0.000000852 7 7 -0.000001106 0.000000991 0.000001306 8 7 0.000000088 -0.000000374 -0.000000191 9 7 -0.000000170 -0.000000105 0.000000131 10 6 -0.000000754 0.000000434 0.000000964 11 6 -0.000000675 0.000000351 0.000000629 12 6 -0.000000529 -0.000000097 0.000000204 13 6 0.000000100 0.000000136 -0.000000012 14 6 0.000000280 -0.000000184 -0.000000365 15 6 0.000000837 -0.000000126 -0.000000568 16 6 0.000000013 -0.000000571 -0.000000588 17 6 -0.000000145 -0.000001106 -0.000000762 18 6 -0.000000019 -0.000000726 -0.000000425 19 6 -0.000000257 -0.000000259 -0.000000010 20 6 -0.000000123 -0.000000547 -0.000000381 21 6 -0.000000461 -0.000000787 -0.000000558 22 6 -0.000000466 -0.000000673 -0.000000259 23 6 -0.000000184 -0.000000278 -0.000000217 24 6 0.000000034 -0.000000025 -0.000000197 25 6 0.000000062 -0.000000165 -0.000000109 26 6 0.000000291 0.000000352 0.000000103 27 6 0.000000574 0.000000743 0.000000262 28 6 0.000000704 0.000000934 0.000000516 29 6 0.000000677 0.000000844 0.000000224 30 6 0.000000351 0.000000440 0.000000074 31 6 0.000000090 0.000000156 0.000000192 32 1 -0.000000999 0.000000867 0.000001304 33 1 -0.000000610 0.000000427 0.000000768 34 1 0.000000241 0.000000220 -0.000000061 35 1 0.000000157 -0.000000477 -0.000000495 36 1 -0.000000349 -0.000001353 -0.000000848 37 1 -0.000000608 -0.000001095 -0.000000550 38 1 -0.000000658 -0.000000908 -0.000000310 39 1 0.000000249 0.000000259 0.000000079 40 1 0.000000294 0.000000053 -0.000000118 41 1 0.000000570 0.000000923 0.000000331 42 1 0.000000757 0.000001018 0.000000353 43 1 0.000000285 0.000000280 0.000000037 44 1 -0.000000544 -0.000000225 0.000000086 45 1 -0.000000574 -0.000000254 0.000000120 46 1 0.000000914 0.000000059 -0.000000482 47 1 0.000000915 -0.000000385 -0.000000851 48 1 0.000000955 0.000000033 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001372 RMS 0.000000562 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 0.000000046 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= 2.09D-11 DEPred=-1.73D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.54946460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-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 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23900 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 -0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A22 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A24 1.90949 -0.00000 0.00000 -0.00000 -0.00000 1.90949 A25 1.91270 -0.00000 0.00000 -0.00000 -0.00000 1.91270 A26 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A27 1.94420 0.00000 0.00000 -0.00000 -0.00000 1.94420 A28 1.92806 -0.00000 0.00000 -0.00000 -0.00000 1.92806 A29 1.88479 -0.00000 0.00000 0.00000 0.00000 1.88479 A30 1.91133 0.00000 0.00000 0.00000 0.00000 1.91133 A31 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A32 1.89005 -0.00000 0.00000 0.00000 0.00000 1.89005 A33 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A34 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A35 1.93024 -0.00000 0.00000 -0.00000 -0.00000 1.93024 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A39 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 A40 2.13974 -0.00000 0.00000 0.00000 0.00000 2.13974 A41 2.16116 0.00000 0.00000 -0.00000 -0.00000 2.16116 A42 1.92763 0.00000 0.00000 -0.00000 -0.00000 1.92763 A43 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A44 2.24718 -0.00000 0.00000 -0.00000 -0.00000 2.24718 A45 1.98997 -0.00000 0.00000 0.00000 0.00000 1.98997 A46 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A47 2.20512 0.00000 0.00000 -0.00000 -0.00000 2.20512 A48 2.11603 -0.00000 0.00000 -0.00000 -0.00000 2.11603 A49 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A50 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A51 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A52 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A53 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 A54 2.09111 -0.00000 0.00000 -0.00000 -0.00000 2.09111 A55 2.10110 0.00000 0.00000 0.00000 0.00000 2.10110 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A58 2.09695 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12120 A78 2.08210 -0.00000 0.00000 0.00000 0.00000 2.08210 A79 2.12081 0.00000 0.00000 0.00000 0.00000 2.12081 A80 2.08027 0.00000 0.00000 -0.00000 -0.00000 2.08027 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 A83 2.14700 -0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 A85 3.14353 -0.00000 0.00000 -0.00000 -0.00000 3.14353 D1 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 3.11787 0.00000 0.00000 0.00000 0.00000 3.11787 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.11054 -0.00000 0.00000 0.00000 0.00000 -3.11054 D5 1.23605 -0.00000 0.00000 -0.00000 -0.00000 1.23605 D6 -0.87257 0.00000 0.00000 -0.00000 -0.00000 -0.87257 D7 -2.96942 -0.00000 0.00000 -0.00000 -0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 0.00000 0.00000 3.10720 D10 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 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0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.209758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961774 7.972963 6.685672 2 9 0 -2.018490 10.802728 2.800190 3 9 0 2.366575 9.395219 -0.054847 4 8 0 1.083377 8.432578 4.455565 5 7 0 1.115332 11.190448 5.099053 6 7 0 2.097017 10.918150 5.982101 7 7 0 2.730052 12.575643 4.579137 8 7 0 -0.484682 7.382121 6.489046 9 7 0 3.758513 4.215871 11.982161 10 6 0 3.039212 11.773535 5.629296 11 6 0 1.511149 12.175287 4.271203 12 6 0 -0.112706 10.433345 5.106644 13 6 0 -0.057032 9.194294 4.172750 14 6 0 -1.349038 8.335053 4.371637 15 6 0 -1.352173 7.108866 3.451823 16 6 0 -1.469125 7.889809 5.802128 17 6 0 -2.181895 7.279900 8.045552 18 6 0 -0.861541 7.036547 7.767929 19 6 0 2.977802 4.698293 11.269392 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111896 6.374191 10.061047 22 6 0 0.817385 5.800586 10.912230 23 6 0 2.015282 5.290115 10.393831 24 6 0 2.267858 5.364713 9.018328 25 6 0 1.329322 5.937636 8.175089 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173931 9.306747 1.963451 28 6 0 1.281480 9.742304 0.651786 29 6 0 0.308409 10.522355 0.047123 30 6 0 -0.810995 10.873873 0.793773 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982966 11.823859 6.155270 33 1 0 0.886142 12.564626 3.479443 34 1 0 0.931539 8.013623 5.323168 35 1 0 -2.212459 8.963228 4.133946 36 1 0 -2.731947 7.071855 8.951961 37 1 0 -1.024012 6.787118 10.479758 38 1 0 0.627646 5.752024 11.979097 39 1 0 3.196195 4.971148 8.618309 40 1 0 1.519940 5.990333 7.109037 41 1 0 1.954613 8.701581 2.407150 42 1 0 0.428275 10.844595 -0.981049 43 1 0 -1.604696 11.481729 0.373492 44 1 0 -0.937380 11.088954 4.820664 45 1 0 -0.265812 10.108329 6.137468 46 1 0 -0.463408 6.500619 3.634177 47 1 0 -2.239518 6.496784 3.633175 48 1 0 -1.354680 7.415216 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898400 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430688 3.905885 5.599209 2.832127 0.000000 6 N 5.895804 5.203391 6.231911 3.088016 1.348193 7 N 7.617023 5.371827 5.632141 4.460022 2.190068 8 N 2.554162 5.259351 7.416519 2.774403 4.358381 9 N 9.345095 12.691298 13.177734 9.032531 10.149301 10 C 7.181373 5.875938 6.198250 4.045359 2.079053 11 C 6.595167 4.062776 5.212988 3.771584 1.346074 12 C 4.082157 3.014662 5.819409 2.420245 1.442685 13 C 4.030378 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435815 3.841293 15 C 3.714196 3.809621 5.599395 2.948155 5.045915 16 C 1.736539 4.218831 7.161215 2.936511 4.250642 17 C 1.714008 6.320668 9.527834 4.987853 5.903046 18 C 2.541483 6.340432 8.785208 4.086974 5.318441 19 C 8.186117 11.573869 12.274897 7.997623 9.148221 20 C 3.980877 7.626933 9.489135 4.766858 6.027176 21 C 4.697982 8.715910 10.844387 6.089915 7.023091 22 C 6.071661 9.943280 11.644662 6.977583 7.932995 23 C 6.761598 10.213892 11.231658 6.782811 7.978628 24 C 6.292321 9.306450 9.928606 5.624375 7.115350 25 C 4.977391 7.985393 8.986802 4.485541 6.090962 26 C 5.255758 2.374225 3.622611 2.353468 3.021827 27 C 6.417352 3.623484 2.346008 2.642537 3.658383 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939848 5.159406 30 C 6.910543 2.342822 3.606040 4.791377 4.727198 31 C 5.590319 1.354131 4.064713 3.680789 3.696746 32 H 7.958652 6.951025 6.861236 4.774662 3.120918 33 H 6.794831 3.464470 4.972729 4.250357 2.136359 34 H 4.125041 4.779874 5.735083 0.975353 3.190019 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229988 10.607334 6.051928 6.827098 37 H 4.422244 8.722951 11.369968 6.590867 7.274482 38 H 6.770293 10.805738 12.693012 7.999787 8.783467 39 H 7.118045 9.749398 9.771607 5.811535 7.442771 40 H 4.918925 7.365174 7.976921 3.632638 5.589717 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860999 4.504018 2.591438 5.983624 6.128565 43 H 7.348246 2.553651 4.506439 5.760762 5.460250 44 H 4.157623 2.309338 6.128251 3.357542 2.073989 45 H 3.482604 3.832949 6.766295 2.730796 2.038835 46 H 4.209661 4.649941 5.476898 2.607621 5.160696 47 H 3.466770 4.391340 6.574079 3.932589 5.952672 48 H 4.608273 3.474729 4.879400 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407455 6.399605 0.000000 9 N 9.147778 11.213754 7.629165 0.000000 10 C 1.320563 1.357126 5.695745 9.899221 0.000000 11 C 2.202454 1.319406 5.645937 11.307600 2.083457 12 C 2.425765 3.598468 3.370367 10.045698 3.464658 13 C 3.299296 4.400739 2.971882 10.016485 4.284943 14 C 4.597964 5.887668 2.477622 10.048623 5.715033 15 C 5.727989 6.915276 3.170478 10.356409 6.766445 16 C 4.681945 6.409823 1.303353 8.889253 5.953008 17 C 5.983626 8.011751 2.305145 7.757165 7.300069 18 C 5.197026 7.331406 1.377311 6.860092 6.498359 19 C 8.210838 10.337966 6.484091 1.162016 9.048398 20 C 5.583643 7.822404 2.460840 5.391210 6.796487 21 C 6.493432 8.751344 3.730158 4.830020 7.663082 22 C 7.220325 9.469307 4.874545 3.508035 8.277804 23 C 7.151560 9.348822 5.086615 2.591457 8.110731 24 C 6.331549 8.480421 4.247785 3.510869 7.290646 25 C 5.495823 7.678284 2.867034 4.833140 6.592610 26 C 4.047793 4.375079 4.429344 11.356322 4.673517 27 C 4.426991 4.466431 5.190009 11.531333 4.796116 28 C 5.519056 5.054726 6.539373 12.847356 5.656070 29 C 6.211259 5.533489 7.210300 13.932698 6.339037 30 C 5.947877 5.455641 6.688419 13.798168 6.246260 31 C 4.934771 4.898438 5.362024 12.575456 5.464412 32 H 2.099310 2.149225 6.308750 9.585641 1.081598 33 H 3.231160 2.146963 6.147782 12.257587 3.143788 34 H 3.198250 4.959864 1.940038 8.170489 4.321219 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850762 8.902062 3.348495 7.711344 8.151820 37 H 6.858219 9.078400 4.070711 5.633922 8.056124 38 H 8.050582 10.283059 5.833965 3.487421 9.077126 39 H 6.597319 8.623256 4.888293 3.493156 7.431777 40 H 5.087866 7.157589 2.517930 5.648651 6.159809 41 H 4.208768 4.508568 4.934877 10.726438 4.582083 42 H 7.160696 6.261818 8.283992 14.935705 7.167746 43 H 6.743648 6.137926 7.447229 14.707750 7.019580 44 H 3.253563 3.964674 4.090116 10.980789 4.115315 45 H 2.502580 4.182252 2.757485 9.223702 3.735550 46 H 5.619884 6.927990 2.987938 9.629825 6.637205 47 H 6.623554 7.908476 3.466882 10.530171 7.726163 48 H 6.082402 6.931894 4.177892 11.320038 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965325 2.520032 1.502987 2.479412 17 C 7.200632 4.781521 4.814410 3.912116 4.671193 18 C 6.653074 4.379661 4.269475 3.668593 4.344505 19 C 10.345586 8.967805 8.932333 8.917769 9.256022 20 C 7.362031 5.360785 5.283601 4.931353 5.474616 21 C 8.355195 6.404908 6.529014 6.143687 6.764605 22 C 9.231542 7.485477 7.596213 7.341408 7.878849 23 C 9.227475 7.676945 7.631444 7.540366 7.927111 24 C 8.336169 6.830767 6.599274 6.595195 6.865324 25 C 7.360820 5.630826 5.342893 5.233304 5.556207 26 C 3.298548 2.513518 1.523521 2.534445 2.996441 27 C 3.697020 3.578312 2.531584 3.620624 3.664305 28 C 4.367189 4.718798 3.806458 4.768362 4.659542 29 C 4.692720 5.077796 4.349494 5.121800 5.099159 30 C 4.379333 4.391188 3.847978 4.419978 4.640407 31 C 3.689188 3.108519 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212157 6.616901 7.616002 33 H 1.081251 2.861439 3.567827 4.866346 5.897129 34 H 4.331515 2.644312 1.922165 2.491939 3.088019 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121476 5.739905 5.873736 4.948482 5.670685 37 H 8.602649 6.557119 6.819670 6.309587 7.042946 38 H 10.072265 8.348264 8.559034 8.273619 8.858618 39 H 8.581161 7.288087 6.941285 7.071720 7.207640 40 H 6.804927 5.139598 4.623201 4.606746 4.782820 41 H 3.967113 3.815767 2.721549 3.861044 3.816139 42 H 5.525352 6.125503 5.433292 6.173158 6.064323 43 H 5.038022 5.072265 4.697019 5.094319 5.353673 44 H 2.734469 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042064 4.213963 2.776884 2.166411 1.092301 47 H 6.835202 4.710728 3.511545 2.171984 1.093121 48 H 5.861903 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698090 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236134 6.556593 10.540035 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756629 29 C 6.573432 8.982761 8.551636 12.922255 9.550058 30 C 5.866976 8.208795 7.960307 12.737008 9.094014 31 C 4.524782 6.846640 6.606908 11.493845 7.764300 32 H 6.732515 7.888361 6.999162 8.828267 7.084300 33 H 5.726785 7.628272 7.211460 11.266656 8.067327 34 H 2.451106 4.200381 3.185384 7.108881 3.792866 35 H 2.118398 4.258543 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603447 2.937837 37 H 4.826414 2.740234 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407098 39 H 6.181801 5.880666 4.631872 2.674021 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778168 6.913798 42 H 7.638218 10.049854 9.628575 13.940962 10.620975 43 H 6.510788 8.766358 8.659655 13.628460 9.868001 44 H 3.388297 5.143697 5.011399 9.887128 6.131574 45 H 2.546026 3.913076 3.528333 8.131800 4.476683 46 H 2.764295 4.797990 4.187318 8.566610 5.081693 47 H 2.690424 4.481704 4.391624 9.421614 5.574945 48 H 3.434131 5.704594 5.400961 10.235584 6.523063 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425021 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038035 7.930076 6.717737 27 C 8.707715 9.617741 9.376167 8.155219 7.068203 28 C 10.090584 11.001329 10.736288 9.493959 8.430769 29 C 10.847239 11.857686 11.719390 10.532009 9.387531 30 C 10.325611 11.435605 11.459813 10.366942 9.134069 31 C 8.970758 10.104152 10.188847 9.147721 7.883565 32 H 7.856327 8.302373 8.032869 7.270437 6.765287 33 H 9.090384 10.050039 10.099615 9.188423 8.134033 34 H 5.120937 6.012336 5.856929 4.738847 3.549846 35 H 6.800441 8.070155 8.399507 7.541865 6.166786 36 H 2.929415 4.249298 5.271600 5.283634 4.287644 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407166 2.156101 1.084766 2.148432 40 H 3.394790 3.872192 3.394928 2.143868 1.084241 41 H 8.262526 9.057894 8.684978 7.412184 6.426468 42 H 11.924939 12.924532 12.757693 11.549922 10.427127 43 H 11.052788 12.215026 12.322642 11.275981 10.010511 44 H 7.097326 8.255496 8.567668 7.788509 6.551808 45 H 5.418667 6.521374 6.821671 6.100879 4.908261 46 H 6.437717 7.422973 7.300831 6.143221 4.914337 47 H 6.771952 7.925528 8.078728 7.113219 5.803296 48 H 7.827888 8.929391 8.929057 7.816108 6.534948 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638960 6.474506 7.246084 7.254667 33 H 3.121894 3.604834 4.014654 4.035526 3.598854 34 H 3.194434 3.608133 4.993256 5.875260 5.633194 35 H 2.758628 4.036915 4.993997 5.048542 4.095293 36 H 7.295111 8.312033 9.598532 10.022268 9.203339 37 H 8.338198 9.149151 10.518434 11.160968 10.515002 38 H 10.059361 10.641788 12.027378 12.854181 12.386061 39 H 8.155181 8.195981 9.481327 10.612278 10.588820 40 H 5.897018 6.131507 7.471964 8.478069 8.316537 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974615 4.910841 4.965856 4.034611 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320587 3.653294 4.737913 5.443989 5.226286 47 H 4.006246 4.726045 5.640879 5.962963 5.409417 48 H 2.663619 3.188237 3.928231 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506813 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951918 4.910500 0.000000 35 H 2.824018 7.117039 4.795807 3.492953 0.000000 36 H 7.843565 8.688675 8.556258 5.241774 5.201964 37 H 9.137460 8.315034 9.275381 5.649683 6.813017 38 H 11.038926 9.057721 10.895985 7.036233 8.940046 39 H 9.446168 7.324290 9.455432 5.024269 8.080826 40 H 7.124835 6.403608 7.536377 2.762109 5.623173 41 H 3.368415 5.283109 4.149044 3.165932 4.518271 42 H 3.389596 8.032548 4.802514 6.928984 6.056087 43 H 2.135099 8.047856 4.126000 6.554353 4.566534 44 H 2.794039 5.150831 2.702168 3.633598 2.572182 45 H 4.099029 4.582082 3.798090 2.546473 3.019071 46 H 4.247933 7.379907 6.214291 2.662283 3.061599 47 H 4.429265 8.570764 6.827305 3.900318 2.516913 48 H 3.068388 7.874456 5.718104 3.756727 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309173 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298187 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.815009 10.103608 7.350929 5.444956 42 H 11.085362 12.244278 13.926213 11.589065 9.497635 43 H 9.711221 11.158548 13.134038 11.550464 9.235061 44 H 6.035327 7.109054 9.065059 8.302777 6.104999 45 H 4.819063 5.519130 7.341682 6.673132 4.592466 46 H 5.809596 6.874470 8.449170 6.369737 4.033449 47 H 5.372400 6.959702 8.856055 7.531673 5.145059 48 H 6.701140 8.108013 9.919669 8.081803 5.695760 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492371 6.400432 6.061853 4.762900 4.395575 47 H 4.894385 6.878346 5.989842 4.918711 4.817702 48 H 3.550517 5.137170 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211986967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2268 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2937 911. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000096 -0.000001117 -0.000000717 2 9 -0.000000114 -0.000000177 -0.000000164 3 9 0.000000906 0.000001394 0.000000594 4 8 0.000000238 0.000000459 0.000000031 5 7 -0.000000602 0.000000066 0.000000636 6 7 -0.000000816 0.000000364 0.000000655 7 7 -0.000000643 0.000000557 0.000000924 8 7 0.000000068 -0.000000356 -0.000000511 9 7 -0.000000322 -0.000000090 0.000000023 10 6 -0.000001059 0.000000897 0.000001180 11 6 -0.000000771 0.000000664 0.000001008 12 6 -0.000000314 -0.000000009 0.000000206 13 6 0.000000099 0.000000032 0.000000043 14 6 0.000000299 -0.000000350 -0.000000401 15 6 0.000000765 -0.000000151 -0.000000573 16 6 0.000000162 -0.000000485 -0.000000382 17 6 -0.000000310 -0.000001019 -0.000000693 18 6 -0.000000155 -0.000000625 -0.000000534 19 6 -0.000000241 -0.000000124 -0.000000061 20 6 -0.000000140 -0.000000557 -0.000000351 21 6 -0.000000382 -0.000000858 -0.000000302 22 6 -0.000000421 -0.000000737 -0.000000360 23 6 -0.000000186 -0.000000353 -0.000000060 24 6 0.000000107 -0.000000046 0.000000048 25 6 0.000000134 -0.000000138 -0.000000254 26 6 0.000000299 0.000000339 0.000000126 27 6 0.000000501 0.000000771 0.000000340 28 6 0.000000728 0.000001020 0.000000266 29 6 0.000000591 0.000000803 0.000000366 30 6 0.000000386 0.000000400 0.000000148 31 6 0.000000335 0.000000190 -0.000000115 32 1 -0.000001030 0.000000844 0.000001265 33 1 -0.000000670 0.000000469 0.000000710 34 1 0.000000104 0.000000153 0.000000118 35 1 0.000000180 -0.000000471 -0.000000454 36 1 -0.000000378 -0.000001333 -0.000000894 37 1 -0.000000616 -0.000001152 -0.000000562 38 1 -0.000000666 -0.000000932 -0.000000403 39 1 0.000000273 0.000000282 0.000000052 40 1 0.000000334 0.000000063 -0.000000143 41 1 0.000000621 0.000000874 0.000000406 42 1 0.000000766 0.000001007 0.000000390 43 1 0.000000318 0.000000262 0.000000036 44 1 -0.000000530 -0.000000256 0.000000164 45 1 -0.000000547 -0.000000256 0.000000094 46 1 0.000000924 0.000000080 -0.000000483 47 1 0.000000933 -0.000000407 -0.000000871 48 1 0.000000940 0.000000008 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001394 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000044 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= 9.09D-12 DEPred=-1.21D-11 R=-7.52D-01 Trust test=-7.52D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.23863743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 -0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -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 0.000021 0.000004 NO Predicted change in Energy=-9.752618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961777 7.972964 6.685676 2 9 0 -2.018490 10.802732 2.800186 3 9 0 2.366573 9.395208 -0.054846 4 8 0 1.083373 8.432579 4.455566 5 7 0 1.115337 11.190447 5.099051 6 7 0 2.097018 10.918150 5.982103 7 7 0 2.730067 12.575627 4.579125 8 7 0 -0.484684 7.382127 6.489050 9 7 0 3.758518 4.215874 11.982158 10 6 0 3.039219 11.773527 5.629294 11 6 0 1.511162 12.175277 4.271194 12 6 0 -0.112703 10.433349 5.106643 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349043 8.335059 4.371641 15 6 0 -1.352184 7.108872 3.451828 16 6 0 -1.469127 7.889815 5.802133 17 6 0 -2.181897 7.279900 8.045555 18 6 0 -0.861543 7.036550 7.767932 19 6 0 2.977806 4.698297 11.269390 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111912 6.374156 10.061044 22 6 0 0.817371 5.800552 10.912226 23 6 0 2.015285 5.290119 10.393830 24 6 0 2.267876 5.364752 9.018332 25 6 0 1.329338 5.937674 8.175094 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173928 9.306743 1.963452 28 6 0 1.281479 9.742297 0.651785 29 6 0 0.308409 10.522349 0.047121 30 6 0 -0.810994 10.873871 0.793770 31 6 0 -0.916156 10.437339 2.103752 32 1 0 3.982972 11.823849 6.155269 33 1 0 0.886159 12.564614 3.479430 34 1 0 0.931533 8.013625 5.323170 35 1 0 -2.212462 8.963236 4.133952 36 1 0 -2.731950 7.071854 8.951963 37 1 0 -1.024042 6.787053 10.479754 38 1 0 0.627619 5.751961 11.979089 39 1 0 3.196226 4.971216 8.618316 40 1 0 1.519968 5.990397 7.109046 41 1 0 1.954608 8.701575 2.407152 42 1 0 0.428276 10.844587 -0.981051 43 1 0 -1.604694 11.481728 0.373488 44 1 0 -0.937376 11.088961 4.820664 45 1 0 -0.265809 10.108334 6.137468 46 1 0 -0.463418 6.500624 3.634178 47 1 0 -2.239528 6.496790 3.633184 48 1 0 -1.354695 7.415220 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898408 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430694 3.905890 5.599208 2.832125 0.000000 6 N 5.895807 5.203395 6.231916 3.088019 1.348193 7 N 7.617031 5.371832 5.632130 4.460013 2.190068 8 N 2.554162 5.259354 7.416517 2.774402 4.358379 9 N 9.345096 12.691300 13.177726 9.032529 10.149297 10 C 7.181377 5.875943 6.198250 4.045357 2.079052 11 C 6.595176 4.062781 5.212978 3.771577 1.346074 12 C 4.082164 3.014665 5.819408 2.420244 1.442685 13 C 4.030381 2.884147 4.877173 1.400259 2.493412 14 C 2.843727 3.001172 5.875670 2.435815 3.841293 15 C 3.714192 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218835 7.161216 2.936510 4.250642 17 C 1.714008 6.320675 9.527833 4.987853 5.903052 18 C 2.541483 6.340438 8.785207 4.086974 5.318444 19 C 8.186118 11.573872 12.274889 7.997621 9.148218 20 C 3.980877 7.626938 9.489132 4.766857 6.027177 21 C 4.697981 8.715926 10.844394 6.089925 7.023117 22 C 6.071661 9.943294 11.644666 6.977591 7.933017 23 C 6.761599 10.213896 11.231652 6.782809 7.978626 24 C 6.292323 9.306443 9.928589 5.624361 7.115323 25 C 4.977393 7.985385 8.986785 4.485525 6.090933 26 C 5.255761 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642536 3.658382 28 C 7.585750 4.077983 1.340607 4.027823 4.680055 29 C 7.827125 3.615583 2.348804 4.939848 5.159407 30 C 6.910549 2.342822 3.606040 4.791376 4.727200 31 C 5.590325 1.354131 4.064713 3.680789 3.696749 32 H 7.958655 6.951029 6.861237 4.774661 3.120917 33 H 6.794842 3.464474 4.972712 4.250347 2.136359 34 H 4.125039 4.779874 5.735082 0.975353 3.190018 35 H 2.837853 2.280416 6.220947 3.353738 4.118997 36 H 2.449669 7.229995 10.607334 6.051929 6.827105 37 H 4.422243 8.722979 11.369985 6.590887 7.274531 38 H 6.770292 10.805759 12.693022 7.999801 8.783503 39 H 7.118047 9.749383 9.771580 5.811511 7.442725 40 H 4.918929 7.365156 7.976893 3.632605 5.589662 41 H 6.558010 4.511634 2.590806 2.242189 3.761007 42 H 8.861003 4.504017 2.591437 5.983623 6.128565 43 H 7.348253 2.553650 4.506439 5.760762 5.460253 44 H 4.157632 2.309342 6.128252 3.357542 2.073989 45 H 3.482611 3.832952 6.766294 2.730795 2.038834 46 H 4.209658 4.649938 5.476894 2.607621 5.160694 47 H 3.466762 4.391341 6.574082 3.932589 5.952672 48 H 4.608268 3.474725 4.879406 3.345551 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407453 6.399599 0.000000 9 N 9.147773 11.213744 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899212 0.000000 11 C 2.202454 1.319406 5.645934 11.307593 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299298 4.400736 2.971881 10.016484 4.284943 14 C 4.597965 5.887665 2.477623 10.048623 5.715032 15 C 5.727992 6.915272 3.170480 10.356410 6.766445 16 C 4.681944 6.409822 1.303353 8.889253 5.953006 17 C 5.983629 8.011757 2.305145 7.757166 7.300072 18 C 5.197027 7.331406 1.377311 6.860092 6.498359 19 C 8.210833 10.337956 6.484091 1.162016 9.048389 20 C 5.583642 7.822401 2.460840 5.391211 6.796484 21 C 6.493459 8.751372 3.730162 4.830020 7.663109 22 C 7.220348 9.469330 4.874548 3.508034 8.277827 23 C 7.151556 9.348814 5.086616 2.591456 8.110724 24 C 6.331517 8.480382 4.247783 3.510869 7.290607 25 C 5.495788 7.678245 2.867031 4.833140 6.592570 26 C 4.047797 4.375074 4.429344 11.356320 4.673519 27 C 4.426996 4.466422 5.190007 11.531328 4.796117 28 C 5.519060 5.054718 6.539372 12.847350 5.656071 29 C 6.211263 5.533484 7.210300 13.932694 6.339039 30 C 5.947882 5.455640 6.688420 13.798166 6.246264 31 C 4.934775 4.898438 5.362026 12.575456 5.464415 32 H 2.099310 2.149225 6.308744 9.585629 1.081598 33 H 3.231160 2.146963 6.147779 12.257581 3.143788 34 H 3.198252 4.959858 1.940036 8.170488 4.321217 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850766 8.902071 3.348495 7.711347 8.151825 37 H 6.858269 9.078455 4.070718 5.633920 8.056177 38 H 8.050620 10.283101 5.833969 3.487421 9.077168 39 H 6.597265 8.623191 4.888289 3.493157 7.431712 40 H 5.087803 7.157519 2.517924 5.648651 6.159739 41 H 4.208772 4.508556 4.934874 10.726432 4.582081 42 H 7.160700 6.261813 8.283992 14.935700 7.167748 43 H 6.743653 6.137928 7.447231 14.707749 7.019584 44 H 3.253562 3.964676 4.090117 10.980789 4.115315 45 H 2.502577 4.182253 2.757484 9.223703 3.735548 46 H 5.619886 6.927982 2.987941 9.629828 6.637203 47 H 6.623555 7.908473 3.466881 10.530170 7.726162 48 H 6.082408 6.931892 4.177894 11.320041 6.979331 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789377 2.543930 1.564331 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200639 4.781528 4.814412 3.912116 4.671189 18 C 6.653076 4.379665 4.269476 3.668593 4.344504 19 C 10.345580 8.967805 8.932332 8.917769 9.256023 20 C 7.362031 5.360788 5.283602 4.931353 5.474616 21 C 8.355222 6.404931 6.529027 6.143691 6.764601 22 C 9.231564 7.485496 7.596223 7.341412 7.878846 23 C 9.227471 7.676946 7.631444 7.540366 7.927112 24 C 8.336137 6.830750 6.599263 6.595192 6.865330 25 C 7.360787 5.630806 5.342880 5.233300 5.556213 26 C 3.298543 2.513518 1.523521 2.534446 2.996441 27 C 3.697011 3.578311 2.531584 3.620625 3.664306 28 C 4.367181 4.718798 3.806458 4.768363 4.659543 29 C 4.692716 5.077796 4.349494 5.121802 5.099159 30 C 4.379332 4.391189 3.847979 4.419980 4.640407 31 C 3.689188 3.108521 2.562031 3.122545 3.617475 32 H 3.127792 4.450580 5.212157 6.616900 7.616003 33 H 1.081251 2.861440 3.567821 4.866343 5.897123 34 H 4.331509 2.644311 1.922164 2.491938 3.088019 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121486 5.739912 5.873738 4.948482 5.670681 37 H 8.602700 6.557160 6.819693 6.309596 7.042940 38 H 10.072303 8.348293 8.559050 8.273624 8.858613 39 H 8.581108 7.288056 6.941265 7.071715 7.207649 40 H 6.804867 5.139558 4.623173 4.606739 4.782832 41 H 3.967103 3.815766 2.721548 3.861044 3.816140 42 H 5.525347 6.125503 5.433292 6.173160 6.064323 43 H 5.038024 5.072267 4.697020 5.094321 5.353672 44 H 2.734473 1.091648 2.187360 2.820472 4.229289 45 H 3.303462 1.091639 2.176962 2.726911 4.170090 46 H 6.042057 4.213962 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171985 1.093121 48 H 5.861901 4.238157 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609110 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716849 1.401822 22 C 5.975462 4.404757 3.772668 2.451533 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300164 6.765642 27 C 4.871232 7.236134 6.556593 10.540031 7.376694 28 C 6.125652 8.527966 7.909055 11.876573 8.756628 29 C 6.573434 8.982764 8.551637 12.922251 9.550058 30 C 5.866978 8.208800 7.960309 12.737007 9.094015 31 C 4.524785 6.846645 6.606912 11.493845 7.764303 32 H 6.732512 7.888363 6.999160 8.828255 7.084296 33 H 5.726785 7.628281 7.211463 11.266651 8.067328 34 H 2.451103 4.200379 3.185382 7.108880 3.792864 35 H 2.118397 4.258544 4.329309 9.800157 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826420 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593831 2.150249 41 H 4.889460 7.136066 6.280205 9.778161 6.913795 42 H 7.638220 10.049857 9.628576 13.940958 10.620975 43 H 6.510791 8.766364 8.659659 13.628460 9.868004 44 H 3.388300 5.143705 5.011404 9.887128 6.131578 45 H 2.546026 3.913084 3.528338 8.131800 4.476687 46 H 2.764296 4.797988 4.187319 8.566614 5.081695 47 H 2.690423 4.481696 4.391620 9.421613 5.574942 48 H 3.434131 5.704591 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037595 9.080599 9.038034 7.930064 6.717724 27 C 8.707724 9.617748 9.376163 8.155204 7.068188 28 C 10.090593 11.001336 10.736284 9.493944 8.430754 29 C 10.847250 11.857694 11.719387 10.531995 9.387517 30 C 10.325625 11.435615 11.459813 10.366930 9.134058 31 C 8.970772 10.104164 10.188848 9.147710 7.883554 32 H 7.856355 8.302396 8.032859 7.270393 6.765244 33 H 9.090410 10.050061 10.099611 9.188394 8.134003 34 H 5.120946 6.012344 5.856928 4.738835 3.549830 35 H 6.800446 8.070159 8.399507 7.541862 6.166782 36 H 2.929410 4.249296 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262533 9.057899 8.684972 7.412167 6.426451 42 H 11.924949 12.924540 12.757689 11.549908 10.427114 43 H 11.052802 12.215038 12.322643 11.275971 10.010501 44 H 7.097349 8.255515 8.567670 7.788493 6.551790 45 H 5.418692 6.521395 6.821673 6.100861 4.908241 46 H 6.437714 7.422971 7.300835 6.143230 4.914346 47 H 6.771940 7.925517 8.078726 7.113228 5.803306 48 H 7.827886 8.929389 8.929060 7.816114 6.534954 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638962 6.474509 7.246088 7.254671 33 H 3.121885 3.604819 4.014639 4.035515 3.598848 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758630 4.036917 4.994001 5.048545 4.095296 36 H 7.295114 8.312034 9.598533 10.022271 9.203343 37 H 8.338220 9.149171 10.518454 11.160990 10.515026 38 H 10.059377 10.641801 12.027391 12.854196 12.386078 39 H 8.155159 8.195957 9.481302 10.612254 10.588799 40 H 5.896992 6.131479 7.471937 8.478044 8.316514 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729651 3.974615 4.910842 4.965857 4.034614 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320584 3.653291 4.737908 5.443984 5.226282 47 H 4.006247 4.726047 5.640881 5.962965 5.409420 48 H 2.663621 3.188242 3.928235 4.239076 3.853195 31 32 33 34 35 31 C 0.000000 32 H 6.506816 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951917 4.910493 0.000000 35 H 2.824021 7.117038 4.795808 3.492951 0.000000 36 H 7.843570 8.688679 8.556269 5.241773 5.201964 37 H 9.137485 8.315088 9.275431 5.649701 6.813026 38 H 11.038944 9.057764 10.896022 7.036246 8.940052 39 H 9.446149 7.324217 9.455382 5.024248 8.080820 40 H 7.124813 6.403533 7.536322 2.762075 5.623166 41 H 3.368415 5.283109 4.149028 3.165931 4.518272 42 H 3.389596 8.032552 4.802503 6.928984 6.056090 43 H 2.135099 8.047860 4.125998 6.554353 4.566538 44 H 2.794042 5.150831 2.702173 3.633597 2.572182 45 H 4.099031 4.582080 3.798092 2.546472 3.019070 46 H 4.247929 7.379906 6.214280 2.662283 3.061599 47 H 4.429267 8.570763 6.827302 3.900316 2.516915 48 H 3.068387 7.874460 5.718098 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309157 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815025 10.103619 7.350901 5.444925 42 H 11.085365 12.244300 13.926227 11.589041 9.497611 43 H 9.711227 11.158573 13.134056 11.550445 9.235040 44 H 6.035336 7.109095 9.065088 8.302748 6.104964 45 H 4.819071 5.519174 7.341713 6.673101 4.592425 46 H 5.809594 6.874464 8.449166 6.369750 4.033467 47 H 5.372391 6.959682 8.856039 7.531688 5.145081 48 H 6.701136 8.108010 9.919666 8.081812 5.695771 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459621 5.965284 4.514084 0.000000 45 H 4.563385 7.190072 6.074725 1.773866 0.000000 46 H 3.492368 6.400428 6.061849 4.762900 4.395575 47 H 4.894386 6.878349 5.989845 4.918713 4.817702 48 H 3.550524 5.137172 4.551639 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212689166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3326 1986. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3633 722. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000094 -0.000001013 -0.000000823 2 9 0.000000012 -0.000000238 -0.000000125 3 9 0.000000975 0.000001370 0.000000549 4 8 0.000000254 0.000000257 0.000000244 5 7 -0.000000738 0.000000462 0.000000543 6 7 -0.000000633 0.000000366 0.000000794 7 7 -0.000001114 0.000000949 0.000001415 8 7 0.000000138 -0.000000381 -0.000000282 9 7 -0.000000167 -0.000000127 0.000000141 10 6 -0.000000700 0.000000556 0.000000935 11 6 -0.000000589 0.000000298 0.000000580 12 6 -0.000000526 -0.000000109 0.000000184 13 6 0.000000076 0.000000142 -0.000000007 14 6 0.000000283 -0.000000208 -0.000000378 15 6 0.000000829 -0.000000122 -0.000000568 16 6 -0.000000008 -0.000000555 -0.000000597 17 6 -0.000000208 -0.000001081 -0.000000766 18 6 -0.000000103 -0.000000708 -0.000000369 19 6 -0.000000454 -0.000000101 -0.000000204 20 6 -0.000000108 -0.000000556 -0.000000359 21 6 -0.000000442 -0.000000792 -0.000000472 22 6 -0.000000308 -0.000000752 -0.000000323 23 6 -0.000000127 -0.000000335 -0.000000120 24 6 0.000000028 -0.000000048 -0.000000000 25 6 0.000000121 -0.000000196 -0.000000125 26 6 0.000000270 0.000000355 0.000000106 27 6 0.000000563 0.000000752 0.000000262 28 6 0.000000677 0.000000968 0.000000485 29 6 0.000000667 0.000000828 0.000000251 30 6 0.000000372 0.000000421 0.000000086 31 6 0.000000143 0.000000170 0.000000132 32 1 -0.000001026 0.000000861 0.000001298 33 1 -0.000000629 0.000000431 0.000000759 34 1 0.000000217 0.000000199 -0.000000008 35 1 0.000000152 -0.000000466 -0.000000496 36 1 -0.000000331 -0.000001350 -0.000000873 37 1 -0.000000608 -0.000001087 -0.000000558 38 1 -0.000000662 -0.000000886 -0.000000363 39 1 0.000000214 0.000000264 0.000000067 40 1 0.000000287 0.000000051 -0.000000148 41 1 0.000000594 0.000000909 0.000000347 42 1 0.000000757 0.000001014 0.000000369 43 1 0.000000292 0.000000273 0.000000044 44 1 -0.000000555 -0.000000220 0.000000081 45 1 -0.000000584 -0.000000274 0.000000146 46 1 0.000000922 0.000000058 -0.000000480 47 1 0.000000917 -0.000000387 -0.000000850 48 1 0.000000951 0.000000035 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001415 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000051 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -2.50D-11 DEPred=-9.75D-12 R= 2.56D+00 Trust test= 2.56D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-5.59995407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 -0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 -0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 -0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 0.00000 0.00000 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-0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00053 D104 3.13704 -0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 0.00000 0.00000 3.12399 D107 -3.13805 0.00000 0.00000 0.00000 0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D110 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D111 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D116 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D117 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D120 0.00163 -0.00000 0.00000 -0.00000 -0.00000 0.00163 D121 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D122 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D123 -0.00404 -0.00000 0.00000 -0.00000 -0.00000 -0.00404 D124 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.048170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961772 7.972965 6.685672 2 9 0 -2.018491 10.802724 2.800189 3 9 0 2.366579 9.395224 -0.054844 4 8 0 1.083378 8.432579 4.455566 5 7 0 1.115328 11.190450 5.099054 6 7 0 2.097015 10.918152 5.982099 7 7 0 2.730042 12.575653 4.579141 8 7 0 -0.484681 7.382118 6.489044 9 7 0 3.758510 4.215864 11.982160 10 6 0 3.039207 11.773542 5.629296 11 6 0 1.511141 12.175293 4.271207 12 6 0 -0.112708 10.433344 5.106644 13 6 0 -0.057031 9.194293 4.172750 14 6 0 -1.349036 8.335051 4.371636 15 6 0 -1.352168 7.108863 3.451822 16 6 0 -1.469123 7.889806 5.802127 17 6 0 -2.181893 7.279904 8.045553 18 6 0 -0.861539 7.036547 7.767928 19 6 0 2.977799 4.698287 11.269391 20 6 0 0.125557 6.445498 8.681323 21 6 0 -0.111888 6.374207 10.061049 22 6 0 0.817393 5.800601 10.912232 23 6 0 2.015281 5.290112 10.393830 24 6 0 2.267849 5.364692 9.018324 25 6 0 1.329314 5.937616 8.175085 26 6 0 0.056488 9.651384 2.723855 27 6 0 1.173933 9.306750 1.963452 28 6 0 1.281483 9.742307 0.651787 29 6 0 0.308411 10.522356 0.047124 30 6 0 -0.810994 10.873872 0.793773 31 6 0 -0.916155 10.437337 2.103754 32 1 0 3.982961 11.823867 6.155269 33 1 0 0.886131 12.564633 3.479449 34 1 0 0.931541 8.013623 5.323168 35 1 0 -2.212458 8.963223 4.133943 36 1 0 -2.731944 7.071859 8.951962 37 1 0 -1.023995 6.787151 10.479761 38 1 0 0.627661 5.752053 11.979101 39 1 0 3.196178 4.971111 8.618304 40 1 0 1.519925 5.990300 7.109032 41 1 0 1.954617 8.701585 2.407151 42 1 0 0.428277 10.844597 -0.981048 43 1 0 -1.604696 11.481727 0.373492 44 1 0 -0.937383 11.088951 4.820664 45 1 0 -0.265814 10.108327 6.137468 46 1 0 -0.463403 6.500617 3.634179 47 1 0 -2.239512 6.496780 3.633172 48 1 0 -1.354672 7.415212 2.402875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898396 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641967 4.240218 4.787180 0.000000 5 N 5.430682 3.905884 5.599208 2.832128 0.000000 6 N 5.895800 5.203389 6.231906 3.088015 1.348193 7 N 7.617017 5.371825 5.632144 4.460026 2.190068 8 N 2.554162 5.259351 7.416520 2.774403 4.358383 9 N 9.345094 12.691298 13.177735 9.032531 10.149305 10 C 7.181368 5.875937 6.198247 4.045360 2.079053 11 C 6.595161 4.062775 5.212991 3.771588 1.346074 12 C 4.082151 3.014661 5.819409 2.420245 1.442685 13 C 4.030376 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001170 5.875669 2.435815 3.841293 15 C 3.714200 3.809622 5.599396 2.948154 5.045915 16 C 1.736539 4.218830 7.161216 2.936511 4.250641 17 C 1.714008 6.320665 9.527834 4.987852 5.903041 18 C 2.541483 6.340430 8.785208 4.086974 5.318440 19 C 8.186117 11.573869 12.274898 7.997623 9.148226 20 C 3.980876 7.626932 9.489135 4.766858 6.027177 21 C 4.697982 8.715903 10.844383 6.089909 7.023079 22 C 6.071661 9.943275 11.644658 6.977578 7.932987 23 C 6.761597 10.213892 11.231659 6.782811 7.978632 24 C 6.292320 9.306455 9.928612 5.624381 7.115367 25 C 4.977390 7.985398 8.986808 4.485549 6.090979 26 C 5.255756 2.374225 3.622611 2.353468 3.021827 27 C 6.417351 3.623484 2.346008 2.642538 3.658382 28 C 7.585746 4.077983 1.340607 4.027824 4.680054 29 C 7.827120 3.615584 2.348804 4.939849 5.159405 30 C 6.910541 2.342822 3.606040 4.791377 4.727197 31 C 5.590317 1.354131 4.064713 3.680789 3.696745 32 H 7.958649 6.951023 6.861232 4.774663 3.120918 33 H 6.794824 3.464469 4.972737 4.250363 2.136359 34 H 4.125040 4.779874 5.735083 0.975352 3.190021 35 H 2.837852 2.280413 6.220944 3.353738 4.118997 36 H 2.449671 7.229985 10.607334 6.051927 6.827093 37 H 4.422245 8.722940 11.369959 6.590856 7.274460 38 H 6.770293 10.805730 12.693005 7.999780 8.783452 39 H 7.118044 9.749407 9.771618 5.811546 7.442797 40 H 4.918923 7.365184 7.976933 3.632655 5.589747 41 H 6.558010 4.511634 2.590805 2.242191 3.761010 42 H 8.860998 4.504018 2.591438 5.983624 6.128563 43 H 7.348243 2.553650 4.506439 5.760762 5.460249 44 H 4.157616 2.309337 6.128251 3.357542 2.073989 45 H 3.482598 3.832948 6.766295 2.730796 2.038835 46 H 4.209664 4.649942 5.476901 2.607621 5.160696 47 H 3.466776 4.391340 6.574080 3.932589 5.952672 48 H 4.608276 3.474730 4.879400 3.345545 5.255731 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407458 6.399608 0.000000 9 N 9.147784 11.213764 7.629164 0.000000 10 C 1.320563 1.357126 5.695749 9.899231 0.000000 11 C 2.202454 1.319406 5.645940 11.307607 2.083457 12 C 2.425765 3.598468 3.370368 10.045700 3.464659 13 C 3.299295 4.400741 2.971882 10.016485 4.284943 14 C 4.597964 5.887669 2.477622 10.048622 5.715033 15 C 5.727988 6.915278 3.170476 10.356405 6.766446 16 C 4.681945 6.409824 1.303353 8.889252 5.953008 17 C 5.983623 8.011746 2.305145 7.757164 7.300066 18 C 5.197026 7.331406 1.377311 6.860091 6.498360 19 C 8.210844 10.337975 6.484090 1.162016 9.048407 20 C 5.583645 7.822406 2.460840 5.391209 6.796490 21 C 6.493421 8.751332 3.730157 4.830020 7.663070 22 C 7.220316 9.469298 4.874544 3.508034 8.277795 23 C 7.151565 9.348829 5.086615 2.591456 8.110738 24 C 6.331569 8.480444 4.247786 3.510868 7.290670 25 C 5.495843 7.678306 2.867036 4.833140 6.592633 26 C 4.047790 4.375080 4.429344 11.356322 4.673515 27 C 4.426987 4.466433 5.190009 11.531333 4.796114 28 C 5.519051 5.054728 6.539373 12.847357 5.656067 29 C 6.211255 5.533489 7.210301 13.932699 6.339034 30 C 5.947874 5.455640 6.688419 13.798168 6.246258 31 C 4.934768 4.898437 5.362024 12.575457 5.464410 32 H 2.099310 2.149225 6.308753 9.585653 1.081598 33 H 3.231160 2.146963 6.147785 12.257593 3.143788 34 H 3.198250 4.959869 1.940039 8.170489 4.321221 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850759 8.902056 3.348495 7.711342 8.151816 37 H 6.858195 9.078374 4.070708 5.633922 8.056098 38 H 8.050566 10.283041 5.833964 3.487421 9.077108 39 H 6.597350 8.623293 4.888294 3.493156 7.431815 40 H 5.087901 7.157626 2.517933 5.648651 6.159847 41 H 4.208764 4.508572 4.934877 10.726439 4.582081 42 H 7.160692 6.261818 8.283992 14.935705 7.167742 43 H 6.743646 6.137924 7.447229 14.707750 7.019577 44 H 3.253564 3.964672 4.090116 10.980791 4.115315 45 H 2.502582 4.182252 2.757486 9.223704 3.735551 46 H 5.619883 6.927994 2.987935 9.629820 6.637206 47 H 6.623553 7.908478 3.466881 10.530168 7.726163 48 H 6.082399 6.931896 4.177890 11.320034 6.979327 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369751 1.552580 0.000000 14 C 4.789380 2.543930 1.564331 0.000000 15 C 5.876959 3.914954 2.558542 1.532841 0.000000 16 C 5.439769 2.965323 2.520031 1.502987 2.479412 17 C 7.200627 4.781516 4.814408 3.912116 4.671195 18 C 6.653073 4.379659 4.269474 3.668592 4.344505 19 C 10.345593 8.967807 8.932333 8.917768 9.256018 20 C 7.362032 5.360785 5.283601 4.931353 5.474614 21 C 8.355183 6.404898 6.529008 6.143685 6.764606 22 C 9.231533 7.485469 7.596208 7.341407 7.878849 23 C 9.227481 7.676947 7.631444 7.540365 7.927108 24 C 8.336188 6.830778 6.599280 6.595196 6.865319 25 C 7.360838 5.630837 5.342900 5.233305 5.556202 26 C 3.298550 2.513518 1.523521 2.534445 2.996441 27 C 3.697023 3.578311 2.531584 3.620624 3.664306 28 C 4.367192 4.718798 3.806458 4.768362 4.659543 29 C 4.692722 5.077796 4.349494 5.121800 5.099160 30 C 4.379333 4.391187 3.847978 4.419978 4.640408 31 C 3.689188 3.108519 2.562030 3.122544 3.617476 32 H 3.127793 4.450581 5.212156 6.616901 7.616002 33 H 1.081251 2.861439 3.567830 4.866347 5.897132 34 H 4.331519 2.644312 1.922165 2.491940 3.088018 35 H 4.919494 2.741597 2.168124 1.093890 2.155003 36 H 8.121470 5.739900 5.873734 4.948483 5.670687 37 H 8.602624 6.557100 6.819658 6.309584 7.042948 38 H 10.072248 8.348251 8.559026 8.273617 8.858619 39 H 8.581191 7.288105 6.941295 7.071722 7.207633 40 H 6.804959 5.139619 4.623214 4.606749 4.782811 41 H 3.967118 3.815767 2.721549 3.861045 3.816140 42 H 5.525353 6.125503 5.433292 6.173158 6.064324 43 H 5.038021 5.072264 4.697019 5.094319 5.353674 44 H 2.734468 1.091648 2.187360 2.820471 4.229288 45 H 3.303460 1.091639 2.176962 2.726911 4.170089 46 H 6.042067 4.213963 2.776885 2.166411 1.092301 47 H 6.835203 4.710727 3.511545 2.171984 1.093121 48 H 5.861904 4.238156 2.825148 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227461 1.370996 0.000000 19 C 7.736400 6.609107 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719909 3.027776 2.501814 3.716849 1.401822 22 C 5.975459 4.404759 3.772668 2.451533 2.423115 23 C 6.323229 5.204800 4.268664 1.429442 2.799760 24 C 5.539412 4.941105 3.761869 2.452637 2.423041 25 C 4.156107 3.761261 2.484605 3.718625 1.401161 26 C 3.860881 6.241373 5.755243 10.300166 6.765641 27 C 4.871232 7.236133 6.556593 10.540036 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756630 29 C 6.573432 8.982760 8.551636 12.922256 9.550058 30 C 5.866975 8.208794 7.960306 12.737009 9.094013 31 C 4.524781 6.846638 6.606907 11.493845 7.764300 32 H 6.732516 7.888359 6.999163 8.828277 7.084304 33 H 5.726784 7.628266 7.211459 11.266662 8.067328 34 H 2.451106 4.200380 3.185383 7.108881 3.792866 35 H 2.118398 4.258543 4.329308 9.800156 5.699466 36 H 3.490733 1.080471 2.213955 6.603445 2.937837 37 H 4.826412 2.740237 2.728118 4.582709 2.161614 38 H 6.864510 5.069587 4.647754 2.671565 3.407097 39 H 6.181802 5.880664 4.631872 2.674020 3.406832 40 H 3.774988 4.030335 2.683310 4.593831 2.150248 41 H 4.889462 7.136068 6.280208 9.778169 6.913799 42 H 7.638218 10.049853 9.628575 13.940963 10.620975 43 H 6.510787 8.766356 8.659653 13.628461 9.868000 44 H 3.388295 5.143691 5.011397 9.887129 6.131573 45 H 2.546025 3.913071 3.528331 8.131801 4.476682 46 H 2.764294 4.797991 4.187317 8.566605 5.081690 47 H 2.690425 4.481708 4.391625 9.421611 5.574945 48 H 3.434131 5.704597 5.400960 10.235580 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787976 2.410942 1.385692 0.000000 26 C 8.037577 9.080585 9.038036 7.930082 6.717743 27 C 8.707710 9.617737 9.376168 8.155225 7.068210 28 C 10.090579 11.001325 10.736289 9.493965 8.430776 29 C 10.847234 11.857682 11.719391 10.532015 9.387537 30 C 10.325606 11.435600 11.459813 10.366947 9.134075 31 C 8.970753 10.104147 10.188847 9.147726 7.883570 32 H 7.856315 8.302364 8.032878 7.270463 6.765312 33 H 9.090372 10.050031 10.099619 9.188440 8.134050 34 H 5.120931 6.012331 5.856929 4.738854 3.549853 35 H 6.800440 8.070154 8.399507 7.541867 6.166788 36 H 2.929417 4.249300 5.271599 5.283631 4.287640 37 H 1.085257 2.133313 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872633 39 H 3.872143 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872192 3.394929 2.143869 1.084241 41 H 8.262522 9.057890 8.684979 7.412191 6.426476 42 H 11.924934 12.924527 12.757693 11.549928 10.427133 43 H 11.052782 12.215022 12.322642 11.275986 10.010516 44 H 7.097315 8.255489 8.567669 7.788518 6.551818 45 H 5.418655 6.521366 6.821672 6.100890 4.908273 46 H 6.437717 7.422972 7.300827 6.143214 4.914329 47 H 6.771957 7.925531 8.078726 7.113212 5.803289 48 H 7.827888 8.929390 8.929054 7.816103 6.534944 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724131 2.395103 1.384801 32 H 5.649024 5.638957 6.474503 7.246080 7.254663 33 H 3.121898 3.604841 4.014661 4.035531 3.598856 34 H 3.194434 3.608133 4.993257 5.875260 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295110 8.312033 9.598531 10.022267 9.203337 37 H 8.338187 9.149141 10.518425 11.160958 10.514991 38 H 10.059354 10.641781 12.027371 12.854174 12.386053 39 H 8.155191 8.195992 9.481337 10.612288 10.588830 40 H 5.897030 6.131520 7.471976 8.478080 8.316547 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729649 3.974614 4.910840 4.965855 4.034611 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320589 3.653297 4.737916 5.443992 5.226288 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663619 3.188237 3.928231 4.239075 3.853197 31 32 33 34 35 31 C 0.000000 32 H 6.506810 0.000000 33 H 3.109045 4.159219 0.000000 34 H 4.433170 4.951920 4.910505 0.000000 35 H 2.824018 7.117040 4.795807 3.492954 0.000000 36 H 7.843563 8.688672 8.556251 5.241774 5.201965 37 H 9.137449 8.315008 9.275357 5.649673 6.813013 38 H 11.038918 9.057703 10.895968 7.036226 8.940044 39 H 9.446178 7.324331 9.455460 5.024279 8.080829 40 H 7.124846 6.403648 7.536406 2.762126 5.623176 41 H 3.368415 5.283106 4.149052 3.165933 4.518271 42 H 3.389596 8.032544 4.802519 6.928985 6.056086 43 H 2.135099 8.047852 4.126000 6.554353 4.566533 44 H 2.794038 5.150831 2.702165 3.633598 2.572182 45 H 4.099029 4.582083 3.798089 2.546474 3.019072 46 H 4.247935 7.379908 6.214296 2.662281 3.061599 47 H 4.429264 8.570764 6.827307 3.900318 2.516912 48 H 3.068389 7.874454 5.718107 3.756725 2.475628 36 37 38 39 40 36 H 0.000000 37 H 2.309181 0.000000 38 H 4.710881 2.459149 0.000000 39 H 6.298183 4.957104 4.301407 0.000000 40 H 4.758629 4.297478 4.956861 2.475171 0.000000 41 H 8.213063 8.814999 10.103601 7.350940 5.444970 42 H 11.085361 12.244268 13.926206 11.589075 9.497646 43 H 9.711219 11.158537 13.134030 11.550474 9.235070 44 H 6.035321 7.109035 9.065046 8.302793 6.105018 45 H 4.819057 5.519109 7.341668 6.673150 4.592488 46 H 5.809597 6.874472 8.449171 6.369727 4.033437 47 H 5.372405 6.959711 8.856061 7.531662 5.145045 48 H 6.701143 8.108015 9.919670 8.081796 5.695753 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965282 4.514080 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492374 6.400435 6.061855 4.762900 4.395574 47 H 4.894385 6.878346 5.989842 4.918711 4.817703 48 H 3.550516 5.137170 4.551642 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724231 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0211731760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000028 0.000008 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1457 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2788 367. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000130 -0.000001113 -0.000000755 2 9 -0.000000081 -0.000000181 -0.000000202 3 9 0.000000905 0.000001394 0.000000592 4 8 0.000000245 0.000000508 -0.000000020 5 7 -0.000000489 0.000000029 0.000000674 6 7 -0.000000866 0.000000376 0.000000611 7 7 -0.000000543 0.000000501 0.000000756 8 7 0.000000008 -0.000000370 -0.000000431 9 7 -0.000000333 -0.000000095 0.000000016 10 6 -0.000001155 0.000000894 0.000001323 11 6 -0.000000911 0.000000718 0.000001066 12 6 -0.000000284 0.000000028 0.000000198 13 6 0.000000116 0.000000003 0.000000052 14 6 0.000000285 -0.000000373 -0.000000400 15 6 0.000000752 -0.000000159 -0.000000572 16 6 0.000000169 -0.000000487 -0.000000335 17 6 -0.000000224 -0.000001013 -0.000000723 18 6 -0.000000077 -0.000000648 -0.000000569 19 6 -0.000000133 -0.000000167 0.000000035 20 6 -0.000000164 -0.000000533 -0.000000413 21 6 -0.000000376 -0.000000872 -0.000000312 22 6 -0.000000495 -0.000000696 -0.000000344 23 6 -0.000000209 -0.000000347 -0.000000106 24 6 0.000000100 -0.000000039 -0.000000022 25 6 0.000000118 -0.000000114 -0.000000250 26 6 0.000000326 0.000000314 0.000000119 27 6 0.000000510 0.000000759 0.000000361 28 6 0.000000760 0.000001000 0.000000266 29 6 0.000000594 0.000000807 0.000000354 30 6 0.000000352 0.000000413 0.000000172 31 6 0.000000263 0.000000220 -0.000000099 32 1 -0.000000997 0.000000847 0.000001268 33 1 -0.000000665 0.000000481 0.000000712 34 1 0.000000077 0.000000140 0.000000138 35 1 0.000000196 -0.000000462 -0.000000452 36 1 -0.000000413 -0.000001328 -0.000000868 37 1 -0.000000625 -0.000001165 -0.000000556 38 1 -0.000000669 -0.000000943 -0.000000392 39 1 0.000000278 0.000000290 0.000000054 40 1 0.000000342 0.000000060 -0.000000117 41 1 0.000000609 0.000000876 0.000000406 42 1 0.000000769 0.000001012 0.000000375 43 1 0.000000321 0.000000263 0.000000029 44 1 -0.000000532 -0.000000262 0.000000188 45 1 -0.000000520 -0.000000253 0.000000067 46 1 0.000000925 0.000000087 -0.000000482 47 1 0.000000937 -0.000000413 -0.000000875 48 1 0.000000934 0.000000008 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001394 RMS 0.000000565 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 0.000000056 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= 2.86D-11 DEPred=-2.05D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-6.60363342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 -0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 -0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 -0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 -0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 -0.00000 -0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 -0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 -0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 -0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 -0.00000 -0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00001 -0.00001 3.11787 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00001 0.00001 -0.00517 D11 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13879 D12 -3.10432 0.00000 0.00000 0.00001 0.00001 -3.10431 D13 0.04525 -0.00000 0.00000 0.00000 0.00000 0.04525 D14 -1.58355 -0.00000 0.00000 -0.00001 -0.00001 -1.58356 D15 2.55362 -0.00000 0.00000 -0.00001 -0.00001 2.55361 D16 0.51161 -0.00000 0.00000 -0.00001 -0.00001 0.51160 D17 1.51155 -0.00000 0.00000 -0.00001 -0.00001 1.51154 D18 -0.63446 -0.00000 0.00000 -0.00002 -0.00002 -0.63448 D19 -2.67646 -0.00000 0.00000 -0.00001 -0.00001 -2.67648 D20 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D22 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00189 D23 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D24 0.00415 -0.00000 0.00000 -0.00001 -0.00001 0.00414 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 0.00001 0.00001 -3.12467 D28 0.01294 -0.00000 0.00000 -0.00000 -0.00000 0.01294 D29 3.13921 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0.00000 0.00000 0.00000 0.01295 D103 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.159595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961778 7.972964 6.685676 2 9 0 -2.018490 10.802731 2.800186 3 9 0 2.366573 9.395209 -0.054845 4 8 0 1.083372 8.432579 4.455566 5 7 0 1.115337 11.190447 5.099051 6 7 0 2.097017 10.918151 5.982104 7 7 0 2.730068 12.575625 4.579125 8 7 0 -0.484684 7.382127 6.489049 9 7 0 3.758518 4.215875 11.982157 10 6 0 3.039218 11.773527 5.629295 11 6 0 1.511162 12.175277 4.271194 12 6 0 -0.112704 10.433349 5.106643 13 6 0 -0.057035 9.194296 4.172751 14 6 0 -1.349043 8.335059 4.371641 15 6 0 -1.352184 7.108872 3.451828 16 6 0 -1.469128 7.889815 5.802133 17 6 0 -2.181897 7.279901 8.045555 18 6 0 -0.861542 7.036550 7.767932 19 6 0 2.977806 4.698297 11.269390 20 6 0 0.125555 6.445501 8.681325 21 6 0 -0.111912 6.374157 10.061044 22 6 0 0.817372 5.800553 10.912226 23 6 0 2.015286 5.290119 10.393830 24 6 0 2.267876 5.364752 9.018331 25 6 0 1.329338 5.937673 8.175093 26 6 0 0.056484 9.651384 2.723854 27 6 0 1.173928 9.306743 1.963452 28 6 0 1.281479 9.742297 0.651786 29 6 0 0.308410 10.522349 0.047121 30 6 0 -0.810994 10.873871 0.793769 31 6 0 -0.916157 10.437339 2.103752 32 1 0 3.982971 11.823849 6.155270 33 1 0 0.886159 12.564613 3.479429 34 1 0 0.931533 8.013624 5.323169 35 1 0 -2.212462 8.963236 4.133952 36 1 0 -2.731950 7.071855 8.951964 37 1 0 -1.024041 6.787053 10.479754 38 1 0 0.627620 5.751963 11.979089 39 1 0 3.196226 4.971215 8.618315 40 1 0 1.519968 5.990396 7.109045 41 1 0 1.954608 8.701576 2.407153 42 1 0 0.428277 10.844587 -0.981051 43 1 0 -1.604693 11.481728 0.373487 44 1 0 -0.937377 11.088961 4.820664 45 1 0 -0.265810 10.108334 6.137468 46 1 0 -0.463418 6.500624 3.634178 47 1 0 -2.239528 6.496789 3.633184 48 1 0 -1.354696 7.415220 2.402880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.709118 5.418589 0.000000 4 O 4.641969 4.240219 4.787178 0.000000 5 N 5.430694 3.905890 5.599207 2.832125 0.000000 6 N 5.895807 5.203396 6.231916 3.088019 1.348193 7 N 7.617030 5.371832 5.632128 4.460012 2.190068 8 N 2.554162 5.259355 7.416517 2.774402 4.358378 9 N 9.345096 12.691301 13.177725 9.032529 10.149296 10 C 7.181376 5.875944 6.198249 4.045356 2.079052 11 C 6.595176 4.062781 5.212977 3.771576 1.346074 12 C 4.082164 3.014666 5.819408 2.420244 1.442685 13 C 4.030381 2.884148 4.877173 1.400259 2.493412 14 C 2.843727 3.001173 5.875670 2.435815 3.841293 15 C 3.714192 3.809620 5.599397 2.948156 5.045915 16 C 1.736538 4.218835 7.161216 2.936510 4.250641 17 C 1.714008 6.320676 9.527833 4.987853 5.903051 18 C 2.541483 6.340438 8.785206 4.086974 5.318443 19 C 8.186118 11.573872 12.274888 7.997620 9.148217 20 C 3.980877 7.626938 9.489131 4.766857 6.027177 21 C 4.697981 8.715927 10.844393 6.089925 7.023116 22 C 6.071661 9.943294 11.644665 6.977591 7.933016 23 C 6.761599 10.213896 11.231651 6.782808 7.978625 24 C 6.292323 9.306444 9.928588 5.624361 7.115323 25 C 4.977393 7.985385 8.986785 4.485525 6.090933 26 C 5.255761 2.374225 3.622611 2.353468 3.021828 27 C 6.417353 3.623484 2.346008 2.642536 3.658381 28 C 7.585750 4.077983 1.340607 4.027823 4.680055 29 C 7.827126 3.615583 2.348804 4.939847 5.159407 30 C 6.910549 2.342822 3.606040 4.791376 4.727200 31 C 5.590325 1.354131 4.064713 3.680789 3.696749 32 H 7.958654 6.951030 6.861237 4.774660 3.120917 33 H 6.794842 3.464475 4.972710 4.250346 2.136359 34 H 4.125039 4.779875 5.735081 0.975353 3.190018 35 H 2.837853 2.280417 6.220948 3.353738 4.118997 36 H 2.449669 7.229996 10.607333 6.051929 6.827104 37 H 4.422243 8.722980 11.369984 6.590887 7.274529 38 H 6.770291 10.805759 12.693021 7.999801 8.783502 39 H 7.118047 9.749383 9.771579 5.811512 7.442725 40 H 4.918929 7.365156 7.976893 3.632605 5.589663 41 H 6.558009 4.511634 2.590806 2.242189 3.761007 42 H 8.861004 4.504017 2.591437 5.983623 6.128565 43 H 7.348254 2.553650 4.506439 5.760762 5.460253 44 H 4.157632 2.309343 6.128252 3.357542 2.073989 45 H 3.482611 3.832953 6.766294 2.730795 2.038834 46 H 4.209659 4.649938 5.476893 2.607621 5.160693 47 H 3.466763 4.391342 6.574083 3.932589 5.952672 48 H 4.608268 3.474724 4.879407 3.345551 5.255734 6 7 8 9 10 6 N 0.000000 7 N 2.261930 0.000000 8 N 4.407452 6.399599 0.000000 9 N 9.147772 11.213742 7.629165 0.000000 10 C 1.320563 1.357126 5.695741 9.899210 0.000000 11 C 2.202454 1.319406 5.645934 11.307592 2.083457 12 C 2.425764 3.598468 3.370367 10.045698 3.464658 13 C 3.299299 4.400735 2.971881 10.016484 4.284943 14 C 4.597965 5.887665 2.477623 10.048623 5.715032 15 C 5.727992 6.915271 3.170480 10.356410 6.766445 16 C 4.681943 6.409821 1.303353 8.889253 5.953005 17 C 5.983628 8.011756 2.305145 7.757166 7.300071 18 C 5.197026 7.331406 1.377311 6.860092 6.498358 19 C 8.210831 10.337955 6.484091 1.162016 9.048388 20 C 5.583641 7.822400 2.460840 5.391210 6.796483 21 C 6.493458 8.751371 3.730162 4.830019 7.663108 22 C 7.220346 9.469328 4.874548 3.508034 8.277825 23 C 7.151555 9.348813 5.086616 2.591456 8.110722 24 C 6.331517 8.480381 4.247783 3.510868 7.290606 25 C 5.495788 7.678244 2.867031 4.833140 6.592569 26 C 4.047798 4.375074 4.429344 11.356319 4.673519 27 C 4.426996 4.466420 5.190007 11.531327 4.796116 28 C 5.519061 5.054716 6.539372 12.847349 5.656071 29 C 6.211264 5.533483 7.210300 13.932693 6.339039 30 C 5.947882 5.455640 6.688420 13.798166 6.246264 31 C 4.934776 4.898438 5.362026 12.575456 5.464415 32 H 2.099310 2.149225 6.308744 9.585628 1.081598 33 H 3.231160 2.146964 6.147779 12.257580 3.143788 34 H 3.198253 4.959857 1.940035 8.170488 4.321217 35 H 5.080253 6.138089 3.321386 10.944605 6.141167 36 H 6.850765 8.902070 3.348495 7.711347 8.151824 37 H 6.858267 9.078454 4.070718 5.633920 8.056175 38 H 8.050618 10.283099 5.833969 3.487420 9.077165 39 H 6.597265 8.623190 4.888289 3.493157 7.431712 40 H 5.087803 7.157519 2.517924 5.648651 6.159739 41 H 4.208772 4.508554 4.934873 10.726431 4.582080 42 H 7.160701 6.261812 8.283992 14.935699 7.167748 43 H 6.743653 6.137928 7.447231 14.707749 7.019585 44 H 3.253562 3.964677 4.090117 10.980789 4.115315 45 H 2.502577 4.182253 2.757485 9.223703 3.735548 46 H 5.619887 6.927981 2.987941 9.629828 6.637202 47 H 6.623555 7.908472 3.466881 10.530170 7.726162 48 H 6.082408 6.931892 4.177894 11.320041 6.979332 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369745 1.552580 0.000000 14 C 4.789377 2.543931 1.564331 0.000000 15 C 5.876953 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965326 2.520032 1.502987 2.479412 17 C 7.200639 4.781528 4.814412 3.912116 4.671189 18 C 6.653076 4.379665 4.269476 3.668593 4.344504 19 C 10.345579 8.967805 8.932332 8.917769 9.256023 20 C 7.362030 5.360788 5.283602 4.931353 5.474616 21 C 8.355221 6.404930 6.529027 6.143691 6.764601 22 C 9.231563 7.485495 7.596223 7.341412 7.878846 23 C 9.227470 7.676946 7.631444 7.540366 7.927112 24 C 8.336137 6.830750 6.599263 6.595192 6.865330 25 C 7.360787 5.630806 5.342880 5.233300 5.556213 26 C 3.298543 2.513519 1.523522 2.534446 2.996441 27 C 3.697011 3.578311 2.531584 3.620625 3.664306 28 C 4.367180 4.718798 3.806458 4.768364 4.659544 29 C 4.692715 5.077796 4.349494 5.121802 5.099159 30 C 4.379332 4.391189 3.847979 4.419981 4.640407 31 C 3.689188 3.108521 2.562031 3.122546 3.617475 32 H 3.127792 4.450580 5.212157 6.616900 7.616003 33 H 1.081251 2.861440 3.567821 4.866343 5.897123 34 H 4.331509 2.644311 1.922164 2.491937 3.088019 35 H 4.919494 2.741595 2.168124 1.093890 2.155003 36 H 8.121485 5.739912 5.873738 4.948482 5.670681 37 H 8.602699 6.557159 6.819693 6.309596 7.042940 38 H 10.072301 8.348292 8.559049 8.273624 8.858612 39 H 8.581107 7.288056 6.941265 7.071715 7.207649 40 H 6.804868 5.139559 4.623174 4.606740 4.782832 41 H 3.967102 3.815765 2.721547 3.861044 3.816140 42 H 5.525347 6.125503 5.433292 6.173160 6.064324 43 H 5.038024 5.072267 4.697020 5.094322 5.353673 44 H 2.734473 1.091648 2.187361 2.820472 4.229289 45 H 3.303461 1.091639 2.176962 2.726911 4.170090 46 H 6.042056 4.213962 2.776883 2.166411 1.092301 47 H 6.835200 4.710728 3.511545 2.171985 1.093121 48 H 5.861901 4.238158 2.825151 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370997 0.000000 19 C 7.736401 6.609109 5.698090 0.000000 20 C 3.594274 2.534712 1.469009 4.229201 0.000000 21 C 4.719913 3.027773 2.501814 3.716848 1.401822 22 C 5.975462 4.404757 3.772668 2.451532 2.423115 23 C 6.323230 5.204803 4.268665 1.429442 2.799761 24 C 5.539411 4.941110 3.761870 2.452637 2.423041 25 C 4.156105 3.761267 2.484606 3.718625 1.401161 26 C 3.860883 6.241377 5.755245 10.300163 6.765642 27 C 4.871232 7.236134 6.556592 10.540030 7.376693 28 C 6.125652 8.527966 7.909055 11.876573 8.756627 29 C 6.573434 8.982764 8.551637 12.922251 9.550057 30 C 5.866978 8.208800 7.960310 12.737007 9.094015 31 C 4.524785 6.846645 6.606912 11.493845 7.764303 32 H 6.732512 7.888361 6.999159 8.828253 7.084295 33 H 5.726785 7.628281 7.211463 11.266650 8.067327 34 H 2.451103 4.200379 3.185382 7.108879 3.792864 35 H 2.118397 4.258544 4.329309 9.800156 5.699466 36 H 3.490732 1.080471 2.213956 6.603450 2.937839 37 H 4.826420 2.740229 2.728119 4.582708 2.161615 38 H 6.864514 5.069583 4.647754 2.671565 3.407098 39 H 6.181798 5.880671 4.631872 2.674021 3.406832 40 H 3.774984 4.030345 2.683311 4.593830 2.150249 41 H 4.889460 7.136065 6.280205 9.778160 6.913794 42 H 7.638220 10.049857 9.628576 13.940957 10.620975 43 H 6.510792 8.766365 8.659659 13.628460 9.868004 44 H 3.388300 5.143704 5.011404 9.887128 6.131577 45 H 2.546026 3.913084 3.528338 8.131800 4.476686 46 H 2.764296 4.797989 4.187319 8.566614 5.081695 47 H 2.690423 4.481696 4.391619 9.421612 5.574941 48 H 3.434131 5.704591 5.400960 10.235587 6.523064 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400488 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037595 9.080599 9.038034 7.930064 6.717724 27 C 8.707723 9.617747 9.376163 8.155203 7.068188 28 C 10.090592 11.001335 10.736284 9.493944 8.430754 29 C 10.847249 11.857694 11.719387 10.531995 9.387517 30 C 10.325625 11.435615 11.459812 10.366931 9.134058 31 C 8.970772 10.104164 10.188848 9.147711 7.883554 32 H 7.856353 8.302394 8.032857 7.270392 6.765243 33 H 9.090410 10.050060 10.099610 9.188394 8.134003 34 H 5.120946 6.012343 5.856928 4.738835 3.549830 35 H 6.800446 8.070159 8.399507 7.541862 6.166782 36 H 2.929410 4.249297 5.271604 5.283641 4.287651 37 H 1.085257 2.133311 3.389057 3.872392 3.401662 38 H 2.147773 1.084695 2.156841 3.406825 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143868 1.084241 41 H 8.262532 9.057898 8.684972 7.412167 6.426450 42 H 11.924949 12.924539 12.757689 11.549908 10.427114 43 H 11.052802 12.215038 12.322643 11.275971 10.010502 44 H 7.097348 8.255515 8.567669 7.788493 6.551790 45 H 5.418691 6.521394 6.821672 6.100861 4.908241 46 H 6.437714 7.422972 7.300835 6.143231 4.914347 47 H 6.771940 7.925517 8.078726 7.113227 5.803305 48 H 7.827886 8.929389 8.929060 7.816114 6.534955 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386270 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443813 2.786388 2.383079 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649029 5.638962 6.474509 7.246088 7.254671 33 H 3.121884 3.604818 4.014638 4.035514 3.598848 34 H 3.194433 3.608131 4.993255 5.875259 5.633194 35 H 2.758630 4.036918 4.994001 5.048546 4.095297 36 H 7.295113 8.312034 9.598533 10.022271 9.203344 37 H 8.338220 9.149170 10.518453 11.160990 10.515026 38 H 10.059376 10.641800 12.027390 12.854195 12.386078 39 H 8.155159 8.195956 9.481301 10.612254 10.588799 40 H 5.896992 6.131479 7.471937 8.478045 8.316515 41 H 2.145999 1.082848 2.148841 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410850 3.870308 3.381281 2.164922 1.084475 44 H 2.729652 3.974615 4.910842 4.965858 4.034615 45 H 3.459109 4.487516 5.711462 6.131350 5.425715 46 H 3.320583 3.653290 4.737908 5.443984 5.226281 47 H 4.006247 4.726048 5.640882 5.962966 5.409421 48 H 2.663622 3.188243 3.928236 4.239077 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506817 0.000000 33 H 3.109039 4.159219 0.000000 34 H 4.433170 4.951917 4.910492 0.000000 35 H 2.824022 7.117038 4.795808 3.492951 0.000000 36 H 7.843570 8.688677 8.556269 5.241773 5.201964 37 H 9.137485 8.315085 9.275431 5.649700 6.813026 38 H 11.038944 9.057762 10.896021 7.036245 8.940052 39 H 9.446149 7.324216 9.455382 5.024249 8.080820 40 H 7.124813 6.403533 7.536322 2.762076 5.623166 41 H 3.368415 5.283108 4.149026 3.165930 4.518272 42 H 3.389596 8.032552 4.802502 6.928983 6.056091 43 H 2.135099 8.047861 4.125998 6.554353 4.566539 44 H 2.794042 5.150831 2.702174 3.633597 2.572182 45 H 4.099031 4.582079 3.798093 2.546472 3.019070 46 H 4.247929 7.379906 6.214279 2.662283 3.061599 47 H 4.429267 8.570763 6.827302 3.900316 2.516915 48 H 3.068387 7.874461 5.718098 3.756730 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309157 0.000000 38 H 4.710872 2.459147 0.000000 39 H 6.298196 4.957104 4.301407 0.000000 40 H 4.758645 4.297479 4.956860 2.475170 0.000000 41 H 8.213061 8.815024 10.103617 7.350901 5.444924 42 H 11.085365 12.244299 13.926227 11.589041 9.497611 43 H 9.711228 11.158573 13.134056 11.550445 9.235041 44 H 6.035335 7.109094 9.065088 8.302748 6.104964 45 H 4.819071 5.519173 7.341712 6.673102 4.592426 46 H 5.809595 6.874464 8.449166 6.369750 4.033467 47 H 5.372392 6.959682 8.856039 7.531688 5.145080 48 H 6.701136 8.108010 9.919666 8.081812 5.695771 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524616 0.000000 44 H 4.459621 5.965285 4.514085 0.000000 45 H 4.563384 7.190072 6.074726 1.773866 0.000000 46 H 3.492367 6.400427 6.061848 4.762900 4.395575 47 H 4.894386 6.878350 5.989846 4.918714 4.817702 48 H 3.550524 5.137173 4.551639 4.417715 4.731351 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311365 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0213061055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= -0.000027 -0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 1503. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000131 -0.000000980 -0.000000847 2 9 0.000000059 -0.000000263 -0.000000128 3 9 0.000001006 0.000001359 0.000000527 4 8 0.000000250 0.000000214 0.000000305 5 7 -0.000000735 0.000000592 0.000000547 6 7 -0.000000641 0.000000383 0.000000784 7 7 -0.000001211 0.000001144 0.000001469 8 7 0.000000085 -0.000000385 -0.000000213 9 7 -0.000000178 -0.000000106 0.000000125 10 6 -0.000000638 0.000000395 0.000000923 11 6 -0.000000560 0.000000118 0.000000491 12 6 -0.000000572 -0.000000139 0.000000194 13 6 0.000000075 0.000000202 -0.000000022 14 6 0.000000268 -0.000000185 -0.000000382 15 6 0.000000855 -0.000000118 -0.000000578 16 6 0.000000050 -0.000000582 -0.000000609 17 6 -0.000000157 -0.000001118 -0.000000738 18 6 -0.000000056 -0.000000691 -0.000000426 19 6 -0.000000303 -0.000000222 -0.000000056 20 6 -0.000000136 -0.000000548 -0.000000363 21 6 -0.000000440 -0.000000783 -0.000000536 22 6 -0.000000397 -0.000000716 -0.000000285 23 6 -0.000000202 -0.000000275 -0.000000191 24 6 0.000000032 -0.000000026 -0.000000127 25 6 0.000000082 -0.000000187 -0.000000103 26 6 0.000000245 0.000000368 0.000000096 27 6 0.000000561 0.000000754 0.000000258 28 6 0.000000645 0.000000971 0.000000528 29 6 0.000000661 0.000000836 0.000000233 30 6 0.000000380 0.000000413 0.000000092 31 6 0.000000118 0.000000170 0.000000180 32 1 -0.000001010 0.000000879 0.000001304 33 1 -0.000000599 0.000000419 0.000000777 34 1 0.000000245 0.000000207 -0.000000035 35 1 0.000000141 -0.000000467 -0.000000502 36 1 -0.000000336 -0.000001358 -0.000000867 37 1 -0.000000612 -0.000001098 -0.000000552 38 1 -0.000000658 -0.000000908 -0.000000334 39 1 0.000000245 0.000000264 0.000000079 40 1 0.000000295 0.000000065 -0.000000137 41 1 0.000000597 0.000000912 0.000000337 42 1 0.000000756 0.000001013 0.000000368 43 1 0.000000294 0.000000271 0.000000046 44 1 -0.000000548 -0.000000219 0.000000069 45 1 -0.000000599 -0.000000279 0.000000144 46 1 0.000000915 0.000000055 -0.000000481 47 1 0.000000907 -0.000000387 -0.000000843 48 1 0.000000951 0.000000037 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001469 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000055 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= -4.73D-11 DEPred=-2.16D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-5.70068354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28158 -0.00000 0.00000 0.00000 0.00000 3.28158 R2 3.23901 0.00000 0.00000 0.00000 0.00000 3.23901 R3 2.55894 -0.00000 0.00000 -0.00000 -0.00000 2.55894 R4 2.53338 0.00000 0.00000 0.00000 0.00000 2.53338 R5 2.64611 0.00000 0.00000 0.00000 0.00000 2.64611 R6 1.84315 -0.00000 0.00000 -0.00000 -0.00000 1.84315 R7 2.54771 0.00000 0.00000 0.00000 0.00000 2.54772 R8 2.54371 -0.00000 0.00000 -0.00000 -0.00000 2.54371 R9 2.72628 0.00000 0.00000 0.00000 0.00000 2.72628 R10 2.49550 0.00000 0.00000 0.00000 0.00000 2.49550 R11 2.56460 0.00000 0.00000 0.00000 0.00000 2.56460 R12 2.49332 -0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46298 0.00000 0.00000 0.00000 0.00000 2.46298 R14 2.60274 -0.00000 0.00000 -0.00000 -0.00000 2.60274 R15 2.19589 0.00000 0.00000 0.00000 0.00000 2.19589 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04327 -0.00000 0.00000 -0.00000 -0.00000 2.04327 R18 2.93395 -0.00000 0.00000 -0.00000 -0.00000 2.93395 R19 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R20 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R21 2.95616 -0.00000 0.00000 -0.00000 -0.00000 2.95616 R22 2.87904 -0.00000 0.00000 -0.00000 -0.00000 2.87904 R23 2.89665 -0.00000 0.00000 -0.00000 -0.00000 2.89665 R24 2.84023 -0.00000 0.00000 -0.00000 -0.00000 2.84023 R25 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R28 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R29 2.59081 -0.00000 0.00000 -0.00000 -0.00000 2.59081 R30 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R31 2.77602 -0.00000 0.00000 -0.00000 -0.00000 2.77602 R32 2.70125 0.00000 0.00000 0.00000 0.00000 2.70125 R33 2.64906 -0.00000 0.00000 -0.00000 -0.00000 2.64906 R34 2.64781 -0.00000 0.00000 -0.00000 -0.00000 2.64781 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05084 0.00000 0.00000 0.00000 0.00000 2.05084 R37 2.64850 0.00000 0.00000 -0.00000 -0.00000 2.64850 R38 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R39 2.64654 -0.00000 0.00000 0.00000 0.00000 2.64654 R40 2.61858 -0.00000 0.00000 -0.00000 -0.00000 2.61858 R41 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R42 2.04892 -0.00000 0.00000 0.00000 0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 -0.00000 0.00000 -0.00000 -0.00000 2.63770 R45 2.61967 -0.00000 0.00000 -0.00000 -0.00000 2.61967 R46 2.04629 -0.00000 0.00000 -0.00000 -0.00000 2.04629 R47 2.61914 0.00000 0.00000 0.00000 0.00000 2.61914 R48 2.62809 0.00000 0.00000 0.00000 0.00000 2.62809 R49 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R50 2.61689 0.00000 0.00000 0.00000 0.00000 2.61689 R51 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.56401 -0.00000 0.00000 -0.00000 -0.00000 1.56401 A2 1.86141 0.00000 0.00000 0.00000 0.00000 1.86141 A3 1.91397 -0.00000 0.00000 -0.00000 -0.00000 1.91397 A4 2.10641 0.00000 0.00000 0.00000 0.00000 2.10642 A5 2.26204 -0.00000 0.00000 -0.00000 -0.00000 2.26204 A6 1.78616 0.00000 0.00000 0.00000 0.00000 1.78616 A7 1.78412 0.00000 0.00000 0.00000 0.00000 1.78412 A8 1.96107 0.00000 0.00000 -0.00000 -0.00000 1.96107 A9 2.01201 -0.00000 0.00000 -0.00000 -0.00000 2.01201 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.15026 0.00000 0.00000 0.00000 0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20887 -0.00000 0.00000 -0.00000 -0.00000 2.20887 A15 1.96614 0.00000 0.00000 0.00000 0.00000 1.96614 A16 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A17 1.85522 0.00000 0.00000 0.00000 0.00000 1.85522 A18 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A19 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.91968 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 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.335789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972966 6.685673 2 9 0 -2.018490 10.802726 2.800189 3 9 0 2.366576 9.395219 -0.054846 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115331 11.190450 5.099053 6 7 0 2.097016 10.918152 5.982099 7 7 0 2.730049 12.575647 4.579137 8 7 0 -0.484682 7.382120 6.489046 9 7 0 3.758511 4.215866 11.982159 10 6 0 3.039210 11.773539 5.629295 11 6 0 1.511147 12.175288 4.271202 12 6 0 -0.112706 10.433346 5.106643 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349037 8.335053 4.371637 15 6 0 -1.352172 7.108866 3.451824 16 6 0 -1.469124 7.889809 5.802129 17 6 0 -2.181894 7.279903 8.045554 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977800 4.698289 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111895 6.374192 10.061047 22 6 0 0.817386 5.800586 10.912230 23 6 0 2.015282 5.290113 10.393830 24 6 0 2.267856 5.364709 9.018327 25 6 0 1.329321 5.937633 8.175088 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173931 9.306748 1.963452 28 6 0 1.281481 9.742304 0.651786 29 6 0 0.308410 10.522354 0.047123 30 6 0 -0.810995 10.873872 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982964 11.823863 6.155269 33 1 0 0.886139 12.564627 3.479443 34 1 0 0.931540 8.013624 5.323169 35 1 0 -2.212458 8.963227 4.133945 36 1 0 -2.731946 7.071859 8.951963 37 1 0 -1.024009 6.787121 10.479759 38 1 0 0.627648 5.752026 11.979097 39 1 0 3.196192 4.971142 8.618308 40 1 0 1.519938 5.990329 7.109036 41 1 0 1.954614 8.701582 2.407151 42 1 0 0.428275 10.844594 -0.981049 43 1 0 -1.604696 11.481727 0.373491 44 1 0 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6.320667 9.527834 4.987852 5.903044 18 C 2.541483 6.340432 8.785208 4.086974 5.318441 19 C 8.186117 11.573869 12.274897 7.997623 9.148225 20 C 3.980877 7.626933 9.489135 4.766858 6.027178 21 C 4.697982 8.715910 10.844386 6.089914 7.023091 22 C 6.071661 9.943280 11.644661 6.977582 7.932996 23 C 6.761598 10.213893 11.231658 6.782811 7.978631 24 C 6.292321 9.306451 9.928606 5.624376 7.115355 25 C 4.977391 7.985393 8.986802 4.485542 6.090966 26 C 5.255757 2.374225 3.622611 2.353468 3.021827 27 C 6.417351 3.623484 2.346008 2.642537 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939848 5.159406 30 C 6.910542 2.342822 3.606040 4.791376 4.727197 31 C 5.590318 1.354131 4.064713 3.680789 3.696746 32 H 7.958650 6.951024 6.861236 4.774663 3.120918 33 H 6.794828 3.464470 4.972729 4.250357 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190020 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051928 6.827096 37 H 4.422244 8.722951 11.369967 6.590866 7.274481 38 H 6.770292 10.805738 12.693011 7.999787 8.783468 39 H 7.118045 9.749400 9.771608 5.811537 7.442777 40 H 4.918925 7.365175 7.976922 3.632641 5.589722 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860999 4.504018 2.591438 5.983624 6.128564 43 H 7.348245 2.553651 4.506439 5.760762 5.460250 44 H 4.157620 2.309337 6.128251 3.357542 2.073989 45 H 3.482601 3.832949 6.766295 2.730796 2.038835 46 H 4.209662 4.649941 5.476898 2.607621 5.160696 47 H 3.466772 4.391340 6.574080 3.932589 5.952672 48 H 4.608274 3.474729 4.879401 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407457 6.399606 0.000000 9 N 9.147782 11.213760 7.629164 0.000000 10 C 1.320563 1.357126 5.695747 9.899227 0.000000 11 C 2.202454 1.319406 5.645939 11.307604 2.083457 12 C 2.425765 3.598468 3.370368 10.045701 3.464659 13 C 3.299295 4.400740 2.971882 10.016486 4.284943 14 C 4.597964 5.887668 2.477622 10.048622 5.715033 15 C 5.727989 6.915277 3.170477 10.356406 6.766446 16 C 4.681945 6.409824 1.303353 8.889252 5.953008 17 C 5.983625 8.011749 2.305145 7.757165 7.300068 18 C 5.197027 7.331407 1.377311 6.860092 6.498360 19 C 8.210842 10.337971 6.484091 1.162016 9.048404 20 C 5.583645 7.822406 2.460840 5.391210 6.796489 21 C 6.493433 8.751344 3.730159 4.830020 7.663082 22 C 7.220327 9.469308 4.874545 3.508034 8.277806 23 C 7.151564 9.348826 5.086615 2.591456 8.110736 24 C 6.331555 8.480428 4.247785 3.510868 7.290653 25 C 5.495828 7.678290 2.867034 4.833140 6.592615 26 C 4.047792 4.375079 4.429344 11.356322 4.673517 27 C 4.426990 4.466432 5.190009 11.531333 4.796116 28 C 5.519054 5.054727 6.539373 12.847356 5.656070 29 C 6.211257 5.533489 7.210300 13.932698 6.339036 30 C 5.947876 5.455641 6.688419 13.798168 6.246260 31 C 4.934770 4.898438 5.362025 12.575457 5.464411 32 H 2.099310 2.149225 6.308752 9.585648 1.081598 33 H 3.231160 2.146963 6.147783 12.257591 3.143788 34 H 3.198251 4.959866 1.940039 8.170489 4.321220 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850761 8.902060 3.348495 7.711343 8.151819 37 H 6.858218 9.078399 4.070711 5.633921 8.056122 38 H 8.050583 10.283060 5.833965 3.487421 9.077127 39 H 6.597326 8.623265 4.888293 3.493156 7.431786 40 H 5.087872 7.157596 2.517930 5.648651 6.159816 41 H 4.208767 4.508570 4.934877 10.726438 4.582083 42 H 7.160694 6.261819 8.283992 14.935705 7.167745 43 H 6.743648 6.137926 7.447229 14.707750 7.019580 44 H 3.253564 3.964673 4.090117 10.980791 4.115315 45 H 2.502581 4.182252 2.757486 9.223705 3.735550 46 H 5.619884 6.927992 2.987936 9.629822 6.637205 47 H 6.623553 7.908477 3.466881 10.530168 7.726163 48 H 6.082401 6.931895 4.177891 11.320035 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200630 4.781520 4.814409 3.912116 4.671193 18 C 6.653074 4.379661 4.269475 3.668593 4.344504 19 C 10.345590 8.967807 8.932333 8.917768 9.256019 20 C 7.362032 5.360786 5.283601 4.931353 5.474614 21 C 8.355195 6.404908 6.529014 6.143687 6.764604 22 C 9.231543 7.485478 7.596213 7.341408 7.878848 23 C 9.227479 7.676947 7.631445 7.540366 7.927109 24 C 8.336173 6.830770 6.599275 6.595195 6.865322 25 C 7.360824 5.630828 5.342894 5.233304 5.556205 26 C 3.298547 2.513518 1.523521 2.534445 2.996441 27 C 3.697019 3.578311 2.531584 3.620624 3.664306 28 C 4.367188 4.718798 3.806458 4.768362 4.659543 29 C 4.692720 5.077796 4.349493 5.121800 5.099159 30 C 4.379332 4.391188 3.847978 4.419978 4.640407 31 C 3.689188 3.108519 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212157 6.616901 7.616003 33 H 1.081251 2.861439 3.567827 4.866346 5.897129 34 H 4.331516 2.644312 1.922165 2.491939 3.088018 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121475 5.739903 5.873735 4.948482 5.670685 37 H 8.602647 6.557118 6.819669 6.309587 7.042946 38 H 10.072265 8.348264 8.559033 8.273619 8.858617 39 H 8.581167 7.288091 6.941287 7.071720 7.207637 40 H 6.804932 5.139602 4.623203 4.606746 4.782817 41 H 3.967113 3.815767 2.721549 3.861044 3.816139 42 H 5.525351 6.125503 5.433292 6.173158 6.064323 43 H 5.038022 5.072265 4.697019 5.094319 5.353673 44 H 2.734469 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042064 4.213963 2.776884 2.166411 1.092301 47 H 6.835201 4.710727 3.511545 2.171984 1.093121 48 H 5.861903 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236133 6.556593 10.540035 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756629 29 C 6.573432 8.982761 8.551636 12.922255 9.550058 30 C 5.866975 8.208795 7.960306 12.737008 9.094014 31 C 4.524782 6.846639 6.606908 11.493845 7.764300 32 H 6.732515 7.888360 6.999163 8.828273 7.084303 33 H 5.726784 7.628270 7.211460 11.266660 8.067328 34 H 2.451106 4.200381 3.185384 7.108881 3.792866 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826414 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674020 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778168 6.913798 42 H 7.638218 10.049853 9.628575 13.940962 10.620975 43 H 6.510788 8.766357 8.659654 13.628461 9.868001 44 H 3.388297 5.143695 5.011399 9.887130 6.131575 45 H 2.546025 3.913075 3.528333 8.131802 4.476684 46 H 2.764294 4.797990 4.187317 8.566607 5.081691 47 H 2.690424 4.481704 4.391623 9.421611 5.574943 48 H 3.434131 5.704595 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038036 7.930077 6.717738 27 C 8.707714 9.617741 9.376167 8.155219 7.068204 28 C 10.090583 11.001329 10.736289 9.493960 8.430770 29 C 10.847238 11.857686 11.719390 10.532010 9.387531 30 C 10.325611 11.435604 11.459813 10.366943 9.134070 31 C 8.970758 10.104152 10.188847 9.147722 7.883565 32 H 7.856328 8.302375 8.032874 7.270445 6.765294 33 H 9.090384 10.050040 10.099618 9.188428 8.134036 34 H 5.120936 6.012336 5.856929 4.738849 3.549847 35 H 6.800442 8.070155 8.399507 7.541865 6.166786 36 H 2.929415 4.249299 5.271600 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143869 1.084241 41 H 8.262526 9.057894 8.684978 7.412185 6.426469 42 H 11.924939 12.924531 12.757693 11.549922 10.427128 43 H 11.052788 12.215026 12.322643 11.275981 10.010512 44 H 7.097326 8.255497 8.567670 7.788511 6.551810 45 H 5.418667 6.521375 6.821673 6.100882 4.908264 46 H 6.437715 7.422972 7.300829 6.143219 4.914334 47 H 6.771952 7.925527 8.078725 7.113217 5.803293 48 H 7.827887 8.929389 8.929055 7.816106 6.534946 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638960 6.474506 7.246084 7.254666 33 H 3.121894 3.604834 4.014654 4.035526 3.598853 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295110 8.312033 9.598531 10.022268 9.203338 37 H 8.338197 9.149150 10.518433 11.160968 10.515001 38 H 10.059361 10.641787 12.027377 12.854181 12.386061 39 H 8.155182 8.195983 9.481328 10.612279 10.588821 40 H 5.897019 6.131509 7.471965 8.478070 8.316538 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034611 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320588 3.653295 4.737913 5.443990 5.226286 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188238 3.928231 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951920 4.910501 0.000000 35 H 2.824018 7.117040 4.795807 3.492953 0.000000 36 H 7.843564 8.688674 8.556256 5.241774 5.201964 37 H 9.137460 8.315033 9.275380 5.649682 6.813017 38 H 11.038926 9.057722 10.895985 7.036232 8.940046 39 H 9.446169 7.324300 9.455438 5.024270 8.080826 40 H 7.124836 6.403616 7.536382 2.762111 5.623173 41 H 3.368415 5.283109 4.149044 3.165932 4.518271 42 H 3.389596 8.032548 4.802514 6.928984 6.056086 43 H 2.135099 8.047855 4.125999 6.554353 4.566534 44 H 2.794039 5.150831 2.702168 3.633598 2.572182 45 H 4.099029 4.582082 3.798090 2.546474 3.019071 46 H 4.247933 7.379908 6.214291 2.662282 3.061599 47 H 4.429265 8.570765 6.827305 3.900318 2.516913 48 H 3.068388 7.874457 5.718104 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309174 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298186 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815008 10.103607 7.350930 5.444958 42 H 11.085362 12.244277 13.926212 11.589066 9.497636 43 H 9.711221 11.158547 13.134037 11.550465 9.235062 44 H 6.035325 7.109053 9.065059 8.302780 6.105002 45 H 4.819061 5.519128 7.341682 6.673136 4.592470 46 H 5.809596 6.874469 8.449169 6.369733 4.033446 47 H 5.372401 6.959702 8.856054 7.531670 5.145056 48 H 6.701141 8.108013 9.919668 8.081801 5.695758 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492372 6.400433 6.061853 4.762900 4.395575 47 H 4.894385 6.878346 5.989842 4.918711 4.817702 48 H 3.550517 5.137170 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0212109098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-97095.chk" B after Tr= 0.000018 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1281 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 439. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 2809 2687. Error on total polarization charges = 0.00602 SCF Done: E(RPBE1PBE) = -1793.74129478 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 -0.000000088 -0.000001128 -0.000000724 2 9 -0.000000124 -0.000000163 -0.000000166 3 9 0.000000883 0.000001404 0.000000608 4 8 0.000000213 0.000000450 0.000000036 5 7 -0.000000470 -0.000000125 0.000000495 6 7 -0.000000873 0.000000467 0.000000849 7 7 -0.000000582 0.000000370 0.000000781 8 7 0.000000112 -0.000000358 -0.000000479 9 7 -0.000000316 -0.000000073 0.000000024 10 6 -0.000001128 0.000000920 0.000001137 11 6 -0.000000835 0.000000971 0.000001200 12 6 -0.000000299 -0.000000038 0.000000188 13 6 0.000000118 -0.000000005 0.000000054 14 6 0.000000291 -0.000000357 -0.000000388 15 6 0.000000758 -0.000000150 -0.000000583 16 6 0.000000116 -0.000000472 -0.000000389 17 6 -0.000000305 -0.000001010 -0.000000698 18 6 -0.000000170 -0.000000648 -0.000000532 19 6 -0.000000167 -0.000000205 0.000000016 20 6 -0.000000146 -0.000000551 -0.000000347 21 6 -0.000000403 -0.000000856 -0.000000322 22 6 -0.000000513 -0.000000689 -0.000000332 23 6 -0.000000186 -0.000000335 -0.000000089 24 6 0.000000120 -0.000000042 -0.000000046 25 6 0.000000130 -0.000000127 -0.000000257 26 6 0.000000324 0.000000332 0.000000129 27 6 0.000000529 0.000000760 0.000000315 28 6 0.000000756 0.000000997 0.000000260 29 6 0.000000594 0.000000814 0.000000367 30 6 0.000000386 0.000000413 0.000000114 31 6 0.000000295 0.000000188 -0.000000114 32 1 -0.000001042 0.000000827 0.000001255 33 1 -0.000000683 0.000000477 0.000000701 34 1 0.000000097 0.000000161 0.000000112 35 1 0.000000190 -0.000000478 -0.000000449 36 1 -0.000000373 -0.000001328 -0.000000897 37 1 -0.000000608 -0.000001155 -0.000000559 38 1 -0.000000664 -0.000000935 -0.000000378 39 1 0.000000289 0.000000275 0.000000051 40 1 0.000000336 0.000000059 -0.000000141 41 1 0.000000610 0.000000880 0.000000403 42 1 0.000000764 0.000001008 0.000000388 43 1 0.000000314 0.000000267 0.000000033 44 1 -0.000000522 -0.000000247 0.000000167 45 1 -0.000000531 -0.000000246 0.000000101 46 1 0.000000930 0.000000078 -0.000000477 47 1 0.000000937 -0.000000407 -0.000000872 48 1 0.000000937 0.000000011 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001404 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000055 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= 3.77D-11 DEPred=-1.34D-11 R=-2.83D+00 Trust test=-2.83D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00241 0.00284 0.00336 0.00406 0.00776 Eigenvalues --- 0.00909 0.00999 0.01398 0.01538 0.01662 Eigenvalues --- 0.01808 0.01891 0.02043 0.02078 0.02080 Eigenvalues --- 0.02139 0.02152 0.02183 0.02187 0.02196 Eigenvalues --- 0.02208 0.02214 0.02220 0.02236 0.02244 Eigenvalues --- 0.02256 0.02265 0.02273 0.02322 0.02410 Eigenvalues --- 0.02467 0.02503 0.02786 0.03152 0.04505 Eigenvalues --- 0.04738 0.05057 0.05188 0.05464 0.05571 Eigenvalues --- 0.05623 0.06082 0.06572 0.06925 0.07094 Eigenvalues --- 0.08046 0.08326 0.08890 0.09632 0.12707 Eigenvalues --- 0.14905 0.15549 0.15843 0.15938 0.15982 Eigenvalues --- 0.15992 0.16003 0.16007 0.16010 0.16019 Eigenvalues --- 0.16073 0.16136 0.16170 0.16929 0.18898 Eigenvalues --- 0.19373 0.19786 0.21461 0.21958 0.22024 Eigenvalues --- 0.22363 0.22966 0.23017 0.23659 0.23771 Eigenvalues --- 0.23961 0.24664 0.24765 0.24919 0.24983 Eigenvalues --- 0.25094 0.25186 0.25393 0.25904 0.26799 Eigenvalues --- 0.28209 0.29384 0.30392 0.30640 0.32240 Eigenvalues --- 0.33253 0.33557 0.34393 0.34454 0.34544 Eigenvalues --- 0.34624 0.34752 0.34806 0.35215 0.35351 Eigenvalues --- 0.35425 0.35472 0.35493 0.35512 0.35576 Eigenvalues --- 0.35759 0.35998 0.36119 0.36334 0.37163 Eigenvalues --- 0.39131 0.39833 0.41364 0.42444 0.42814 Eigenvalues --- 0.43432 0.44595 0.45558 0.45648 0.46855 Eigenvalues --- 0.47023 0.47218 0.47531 0.47962 0.48038 Eigenvalues --- 0.48236 0.48728 0.49913 0.51017 0.51954 Eigenvalues --- 0.53130 0.53996 0.54994 0.56375 0.59548 Eigenvalues --- 0.63717 0.66286 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-6.41876014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41177671D-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 3.28158 0.00000 0.00000 -0.00000 -0.00000 3.28158 R2 3.23901 -0.00000 0.00000 -0.00000 -0.00000 3.23901 R3 2.55894 0.00000 0.00000 0.00000 0.00000 2.55894 R4 2.53338 -0.00000 0.00000 -0.00000 -0.00000 2.53338 R5 2.64611 -0.00000 0.00000 -0.00000 -0.00000 2.64611 R6 1.84315 0.00000 0.00000 0.00000 0.00000 1.84315 R7 2.54772 -0.00000 0.00000 -0.00000 -0.00000 2.54771 R8 2.54371 0.00000 0.00000 0.00000 0.00000 2.54371 R9 2.72628 -0.00000 0.00000 -0.00000 -0.00000 2.72628 R10 2.49550 -0.00000 0.00000 -0.00000 -0.00000 2.49550 R11 2.56460 -0.00000 0.00000 -0.00000 -0.00000 2.56460 R12 2.49332 -0.00000 0.00000 -0.00000 -0.00000 2.49332 R13 2.46298 -0.00000 0.00000 -0.00000 -0.00000 2.46298 R14 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R15 2.19589 -0.00000 0.00000 -0.00000 -0.00000 2.19589 R16 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R17 2.04327 0.00000 0.00000 0.00000 0.00000 2.04327 R18 2.93395 0.00000 0.00000 0.00000 0.00000 2.93395 R19 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R20 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R21 2.95616 0.00000 0.00000 0.00000 0.00000 2.95616 R22 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R23 2.89665 0.00000 0.00000 0.00000 0.00000 2.89665 R24 2.84023 0.00000 0.00000 0.00000 0.00000 2.84023 R25 2.06715 -0.00000 0.00000 -0.00000 -0.00000 2.06715 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R28 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 R29 2.59081 0.00000 0.00000 0.00000 0.00000 2.59081 R30 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R31 2.77602 0.00000 0.00000 0.00000 0.00000 2.77602 R32 2.70125 -0.00000 0.00000 -0.00000 -0.00000 2.70125 R33 2.64906 0.00000 0.00000 0.00000 0.00000 2.64906 R34 2.64781 0.00000 0.00000 0.00000 0.00000 2.64781 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05084 -0.00000 0.00000 -0.00000 -0.00000 2.05084 R37 2.64850 0.00000 0.00000 0.00000 0.00000 2.64850 R38 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R39 2.64654 0.00000 0.00000 -0.00000 -0.00000 2.64654 R40 2.61858 0.00000 0.00000 0.00000 0.00000 2.61858 R41 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R42 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R43 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R44 2.63770 0.00000 0.00000 0.00000 0.00000 2.63770 R45 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R46 2.04629 0.00000 0.00000 0.00000 0.00000 2.04629 R47 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61914 R48 2.62809 -0.00000 0.00000 -0.00000 -0.00000 2.62809 R49 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R50 2.61689 -0.00000 0.00000 -0.00000 -0.00000 2.61689 R51 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A2 1.86141 -0.00000 0.00000 -0.00000 -0.00000 1.86141 A3 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A4 2.10642 -0.00000 0.00000 -0.00000 -0.00000 2.10641 A5 2.26204 0.00000 0.00000 0.00000 0.00000 2.26204 A6 1.78616 -0.00000 0.00000 -0.00000 -0.00000 1.78616 A7 1.78412 -0.00000 0.00000 -0.00000 -0.00000 1.78412 A8 1.96107 -0.00000 0.00000 0.00000 0.00000 1.96107 A9 2.01201 0.00000 0.00000 0.00000 0.00000 2.01201 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.15026 -0.00000 0.00000 -0.00000 -0.00000 2.15026 A12 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20887 0.00000 0.00000 0.00000 0.00000 2.20887 A15 1.96614 -0.00000 0.00000 -0.00000 -0.00000 1.96614 A16 1.90339 0.00000 0.00000 0.00000 0.00000 1.90339 A17 1.85522 -0.00000 0.00000 -0.00000 -0.00000 1.85522 A18 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A19 1.91285 0.00000 0.00000 -0.00000 -0.00000 1.91285 A20 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A21 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A22 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A23 1.86984 -0.00000 0.00000 -0.00000 -0.00000 1.86984 A24 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 A25 1.91270 -0.00000 0.00000 0.00000 0.00000 1.91270 A26 1.92543 0.00000 0.00000 0.00000 0.00000 1.92543 A27 1.94420 -0.00000 0.00000 0.00000 0.00000 1.94420 A28 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A29 1.88479 0.00000 0.00000 -0.00000 -0.00000 1.88479 A30 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A31 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A32 1.89005 -0.00000 0.00000 -0.00000 -0.00000 1.89005 A33 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A35 1.93024 0.00000 0.00000 0.00000 0.00000 1.93024 A36 1.89758 -0.00000 0.00000 -0.00000 -0.00000 1.89758 A37 1.89465 -0.00000 0.00000 0.00000 0.00000 1.89465 A38 1.89058 -0.00000 0.00000 -0.00000 -0.00000 1.89058 A39 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 A40 2.13974 0.00000 0.00000 -0.00000 -0.00000 2.13974 A41 2.16116 -0.00000 0.00000 0.00000 0.00000 2.16116 A42 1.92763 -0.00000 0.00000 0.00000 0.00000 1.92763 A43 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10807 A44 2.24718 0.00000 0.00000 0.00000 0.00000 2.24718 A45 1.98997 0.00000 0.00000 -0.00000 -0.00000 1.98997 A46 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A47 2.20512 0.00000 0.00000 0.00000 0.00000 2.20512 A48 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A49 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A50 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 A51 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A52 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A53 2.07662 -0.00000 0.00000 -0.00000 -0.00000 2.07662 A54 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A55 2.10110 -0.00000 0.00000 -0.00000 -0.00000 2.10110 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A60 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A61 2.09116 0.00000 0.00000 0.00000 0.00000 2.09116 A62 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A63 2.10818 -0.00000 0.00000 0.00000 0.00000 2.10818 A64 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A65 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A66 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A67 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A68 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 A69 2.09477 0.00000 0.00000 0.00000 0.00000 2.09477 A70 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A71 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A72 2.07166 0.00000 0.00000 0.00000 0.00000 2.07166 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13548 -0.00000 0.00000 -0.00000 -0.00000 2.13548 A75 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A76 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A77 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A78 2.08210 0.00000 0.00000 -0.00000 -0.00000 2.08210 A79 2.12081 -0.00000 0.00000 -0.00000 -0.00000 2.12081 A80 2.08027 0.00000 0.00000 0.00000 0.00000 2.08027 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 A83 2.14700 0.00000 0.00000 0.00000 0.00000 2.14700 A84 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 A85 3.14353 0.00000 0.00000 0.00000 0.00000 3.14353 D1 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D2 3.11787 -0.00000 0.00000 -0.00000 -0.00000 3.11787 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.11054 0.00000 0.00000 -0.00000 -0.00000 -3.11054 D5 1.23605 0.00000 0.00000 0.00000 0.00000 1.23605 D6 -0.87257 -0.00000 0.00000 0.00000 0.00000 -0.87257 D7 -2.96942 0.00000 0.00000 0.00000 0.00000 -2.96942 D8 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00364 D9 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D10 -0.00518 0.00000 0.00000 0.00001 0.00001 -0.00517 D11 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13879 D12 -3.10432 0.00000 0.00000 0.00001 0.00001 -3.10431 D13 0.04525 -0.00000 0.00000 0.00000 0.00000 0.04525 D14 -1.58356 -0.00000 0.00000 -0.00001 -0.00001 -1.58357 D15 2.55362 -0.00000 0.00000 -0.00001 -0.00001 2.55361 D16 0.51161 -0.00000 0.00000 -0.00001 -0.00001 0.51160 D17 1.51155 0.00000 0.00000 -0.00001 -0.00001 1.51154 D18 -0.63447 -0.00000 0.00000 -0.00001 -0.00001 -0.63447 D19 -2.67647 0.00000 0.00000 -0.00001 -0.00001 -2.67648 D20 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D21 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D22 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00189 D23 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D24 0.00415 -0.00000 0.00000 -0.00001 -0.00001 0.00414 D25 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D26 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D27 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12467 D28 0.01294 -0.00000 0.00000 -0.00000 -0.00000 0.01294 D29 3.13921 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0.00000 -0.00000 -0.00000 -1.07110 D48 -0.01880 -0.00000 0.00000 -0.00000 -0.00000 -0.01880 D49 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D50 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06341 D51 -1.05967 -0.00000 0.00000 -0.00000 -0.00000 -1.05967 D52 -2.11628 0.00000 0.00000 -0.00000 -0.00000 -2.11628 D53 1.04382 0.00000 0.00000 -0.00000 -0.00000 1.04382 D54 1.00294 -0.00000 0.00000 -0.00000 -0.00000 1.00294 D55 3.09920 -0.00000 0.00000 -0.00000 -0.00000 3.09919 D56 -1.09085 -0.00000 0.00000 -0.00000 -0.00000 -1.09085 D57 -1.13508 -0.00000 0.00000 -0.00000 -0.00000 -1.13508 D58 0.96117 -0.00000 0.00000 -0.00000 -0.00000 0.96117 D59 3.05432 -0.00000 0.00000 -0.00000 -0.00000 3.05431 D60 3.08216 0.00000 0.00000 -0.00000 -0.00000 3.08216 D61 -1.10478 0.00000 0.00000 -0.00000 -0.00000 -1.10478 D62 0.98837 0.00000 0.00000 -0.00000 -0.00000 0.98836 D63 2.35942 0.00000 0.00000 0.00001 0.00001 2.35943 D64 -0.80838 0.00000 0.00000 0.00000 0.00000 -0.80838 D65 -1.77615 0.00000 0.00000 0.00001 0.00001 -1.77614 D66 1.33923 0.00000 0.00000 0.00000 0.00000 1.33923 D67 0.29864 0.00000 0.00000 0.00001 0.00001 0.29865 D68 -2.86917 -0.00000 0.00000 0.00000 0.00000 -2.86916 D69 -0.01265 -0.00000 0.00000 0.00000 0.00000 -0.01265 D70 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D71 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D72 -0.02255 0.00000 0.00000 0.00000 0.00000 -0.02254 D73 2.87325 0.00000 0.00000 0.00003 0.00003 2.87328 D74 -0.27080 0.00000 0.00000 0.00003 0.00003 -0.27077 D75 -0.28572 0.00000 0.00000 0.00003 0.00003 -0.28569 D76 2.85341 0.00000 0.00000 0.00003 0.00003 2.85344 D77 3.12776 -0.00000 0.00000 0.00000 0.00000 3.12776 D78 -0.03377 0.00000 0.00000 0.00000 0.00000 -0.03376 D79 -0.01140 -0.00000 0.00000 0.00000 0.00000 -0.01140 D80 3.11026 0.00000 0.00000 0.00000 0.00000 3.11026 D81 -3.13085 -0.00000 0.00000 -0.00000 -0.00000 -3.13085 D82 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D83 0.00834 -0.00000 0.00000 -0.00000 -0.00000 0.00834 D84 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D85 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D86 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D87 -3.11563 -0.00000 0.00000 -0.00000 -0.00000 -3.11563 D88 0.01631 -0.00000 0.00000 -0.00000 -0.00000 0.01631 D89 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 D90 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D91 0.00856 -0.00000 0.00000 -0.00000 -0.00000 0.00856 D92 -3.12994 -0.00000 0.00000 -0.00000 -0.00000 -3.12994 D93 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D94 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D95 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D96 3.13943 -0.00000 0.00000 0.00000 0.00000 3.13943 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00430 -0.00000 0.00000 0.00000 0.00000 0.00430 D101 -3.12462 -0.00000 0.00000 0.00000 0.00000 -3.12461 D102 0.01295 -0.00000 0.00000 0.00000 0.00000 0.01295 D103 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D104 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D105 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12399 -0.00000 0.00000 -0.00000 -0.00000 3.12399 D107 -3.13805 -0.00000 0.00000 -0.00000 -0.00000 -3.13805 D108 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D109 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D110 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D111 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D112 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D113 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D114 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D115 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D116 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D117 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D120 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D121 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D122 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D123 -0.00404 0.00000 0.00000 0.00000 0.00000 -0.00404 D124 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.411643D-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) 1.7365 -DE/DX = 0.0 ! ! R2 R(1,17) 1.714 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3541 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3406 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4003 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9754 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3482 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3461 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4427 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3206 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3571 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3194 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3034 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3773 -DE/DX = 0.0 ! ! R15 R(9,19) 1.162 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0813 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5526 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0916 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0916 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5643 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5235 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5328 -DE/DX = 0.0 ! ! R24 R(14,16) 1.503 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0939 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0923 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0931 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0928 -DE/DX = 0.0 ! ! R29 R(17,18) 1.371 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.469 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4294 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4018 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4012 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3846 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0853 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4015 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4005 -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) 1.3949 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3958 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3863 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.386 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3907 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0841 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3848 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0845 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6111 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6508 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6626 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.6887 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6052 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3396 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2225 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3609 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2797 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5182 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2006 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4949 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9444 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5589 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.6514 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0562 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.296 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.414 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5982 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6769 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.9893 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3758 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1337 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.406 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.5898 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3189 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.3942 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4697 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9904 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.511 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1092 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2921 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0966 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.489 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5946 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7231 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5556 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.3223 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5614 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.5983 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8252 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4451 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7838 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7541 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0167 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6324 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3443 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2398 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.899 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8611 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8271 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1818 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9814 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8115 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3841 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8021 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.984 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1461 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.8696 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.838 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8147 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3471 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7896 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2525 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9565 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2652 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6506 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0762 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0217 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.4899 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4881 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6973 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9484 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3543 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2383 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2259 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5357 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2957 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5137 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.1906 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3873 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5987 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0138 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.922 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1108 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0021 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6407 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4042 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.2209 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.8204 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.9943 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.1352 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.2084 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.0294 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.2963 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.8397 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -177.8641 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.5925 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.7316 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.3108 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.3127 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 86.6049 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -36.3527 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -153.3509 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0613 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5101 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1083 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6716 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2372 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7602 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4113 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0307 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7415 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8633 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 51.6279 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.0243 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.9015 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 173.8231 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.7805 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.2937 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.493 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.9034 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 175.9776 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.7814 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.1651 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.5762 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.0562 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.9974 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.2614 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.4251 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.6285 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.3697 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.077 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.9836 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.2249 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.7145 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.2542 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8064 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.4643 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.5707 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.5011 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.0354 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.0709 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.9992 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.5945 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.2992 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6291 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.1855 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.3168 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.7655 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.7322 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.1114 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.3909 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7248 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7771 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7606 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2917 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.6268 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.5139 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.3691 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.4902 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2076 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.9345 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.653 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2048 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.3846 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1926 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4779 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9448 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3588 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.806 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5126 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9346 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9406 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.118 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4902 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3324 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8873 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0538 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2904 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8761 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0118 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5861 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8208 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2465 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0272 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.742 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0301 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7391 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.8257 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.9916 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.7969 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0204 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9837 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0197 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2495 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7472 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9942 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0454 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0024 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9512 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0126 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9587 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9607 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0932 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8214 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.001 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2312 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9484 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961773 7.972966 6.685673 2 9 0 -2.018490 10.802726 2.800189 3 9 0 2.366576 9.395219 -0.054846 4 8 0 1.083377 8.432579 4.455566 5 7 0 1.115331 11.190450 5.099053 6 7 0 2.097016 10.918152 5.982099 7 7 0 2.730049 12.575647 4.579137 8 7 0 -0.484682 7.382120 6.489046 9 7 0 3.758511 4.215866 11.982159 10 6 0 3.039210 11.773539 5.629295 11 6 0 1.511147 12.175288 4.271202 12 6 0 -0.112706 10.433346 5.106643 13 6 0 -0.057032 9.194294 4.172751 14 6 0 -1.349037 8.335053 4.371637 15 6 0 -1.352172 7.108866 3.451824 16 6 0 -1.469124 7.889809 5.802129 17 6 0 -2.181894 7.279903 8.045554 18 6 0 -0.861540 7.036548 7.767930 19 6 0 2.977800 4.698289 11.269391 20 6 0 0.125556 6.445499 8.681324 21 6 0 -0.111895 6.374192 10.061047 22 6 0 0.817386 5.800586 10.912230 23 6 0 2.015282 5.290113 10.393830 24 6 0 2.267856 5.364709 9.018327 25 6 0 1.329321 5.937633 8.175088 26 6 0 0.056487 9.651384 2.723855 27 6 0 1.173931 9.306748 1.963452 28 6 0 1.281481 9.742304 0.651786 29 6 0 0.308410 10.522354 0.047123 30 6 0 -0.810995 10.873872 0.793772 31 6 0 -0.916156 10.437338 2.103754 32 1 0 3.982964 11.823863 6.155269 33 1 0 0.886139 12.564627 3.479443 34 1 0 0.931540 8.013624 5.323169 35 1 0 -2.212458 8.963227 4.133945 36 1 0 -2.731946 7.071859 8.951963 37 1 0 -1.024009 6.787121 10.479759 38 1 0 0.627648 5.752026 11.979097 39 1 0 3.196192 4.971142 8.618308 40 1 0 1.519938 5.990329 7.109036 41 1 0 1.954614 8.701582 2.407151 42 1 0 0.428275 10.844594 -0.981049 43 1 0 -1.604696 11.481727 0.373491 44 1 0 -0.937381 11.088954 4.820663 45 1 0 -0.265813 10.108330 6.137468 46 1 0 -0.463407 6.500619 3.634179 47 1 0 -2.239516 6.496783 3.633176 48 1 0 -1.354678 7.415214 2.402876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898399 0.000000 3 F 8.709116 5.418589 0.000000 4 O 4.641968 4.240218 4.787180 0.000000 5 N 5.430685 3.905885 5.599209 2.832127 0.000000 6 N 5.895802 5.203390 6.231909 3.088015 1.348193 7 N 7.617021 5.371827 5.632142 4.460023 2.190068 8 N 2.554162 5.259351 7.416519 2.774403 4.358382 9 N 9.345095 12.691298 13.177734 9.032531 10.149304 10 C 7.181371 5.875938 6.198250 4.045359 2.079053 11 C 6.595165 4.062776 5.212987 3.771584 1.346074 12 C 4.082154 3.014662 5.819409 2.420245 1.442685 13 C 4.030378 2.884146 4.877173 1.400260 2.493413 14 C 2.843727 3.001171 5.875669 2.435816 3.841293 15 C 3.714198 3.809621 5.599396 2.948155 5.045915 16 C 1.736539 4.218831 7.161215 2.936511 4.250641 17 C 1.714008 6.320667 9.527834 4.987852 5.903044 18 C 2.541483 6.340432 8.785208 4.086974 5.318441 19 C 8.186117 11.573869 12.274897 7.997623 9.148225 20 C 3.980877 7.626933 9.489135 4.766858 6.027178 21 C 4.697982 8.715910 10.844386 6.089914 7.023091 22 C 6.071661 9.943280 11.644661 6.977582 7.932996 23 C 6.761598 10.213893 11.231658 6.782811 7.978631 24 C 6.292321 9.306451 9.928606 5.624376 7.115355 25 C 4.977391 7.985393 8.986802 4.485542 6.090966 26 C 5.255757 2.374225 3.622611 2.353468 3.021827 27 C 6.417351 3.623484 2.346008 2.642537 3.658382 28 C 7.585747 4.077983 1.340607 4.027824 4.680055 29 C 7.827121 3.615584 2.348804 4.939848 5.159406 30 C 6.910542 2.342822 3.606040 4.791376 4.727197 31 C 5.590318 1.354131 4.064713 3.680789 3.696746 32 H 7.958650 6.951024 6.861236 4.774663 3.120918 33 H 6.794828 3.464470 4.972729 4.250357 2.136359 34 H 4.125040 4.779874 5.735083 0.975353 3.190020 35 H 2.837852 2.280414 6.220944 3.353738 4.118997 36 H 2.449670 7.229987 10.607334 6.051928 6.827096 37 H 4.422244 8.722951 11.369967 6.590866 7.274481 38 H 6.770292 10.805738 12.693011 7.999787 8.783468 39 H 7.118045 9.749400 9.771608 5.811537 7.442777 40 H 4.918925 7.365175 7.976922 3.632641 5.589722 41 H 6.558010 4.511634 2.590806 2.242191 3.761010 42 H 8.860999 4.504018 2.591438 5.983624 6.128564 43 H 7.348245 2.553651 4.506439 5.760762 5.460250 44 H 4.157620 2.309337 6.128251 3.357542 2.073989 45 H 3.482601 3.832949 6.766295 2.730796 2.038835 46 H 4.209662 4.649941 5.476898 2.607621 5.160696 47 H 3.466772 4.391340 6.574080 3.932589 5.952672 48 H 4.608274 3.474729 4.879401 3.345546 5.255732 6 7 8 9 10 6 N 0.000000 7 N 2.261929 0.000000 8 N 4.407457 6.399606 0.000000 9 N 9.147782 11.213760 7.629164 0.000000 10 C 1.320563 1.357126 5.695747 9.899227 0.000000 11 C 2.202454 1.319406 5.645939 11.307604 2.083457 12 C 2.425765 3.598468 3.370368 10.045701 3.464659 13 C 3.299295 4.400740 2.971882 10.016486 4.284943 14 C 4.597964 5.887668 2.477622 10.048622 5.715033 15 C 5.727989 6.915277 3.170477 10.356406 6.766446 16 C 4.681945 6.409824 1.303353 8.889252 5.953008 17 C 5.983625 8.011749 2.305145 7.757165 7.300068 18 C 5.197027 7.331407 1.377311 6.860092 6.498360 19 C 8.210842 10.337971 6.484091 1.162016 9.048404 20 C 5.583645 7.822406 2.460840 5.391210 6.796489 21 C 6.493433 8.751344 3.730159 4.830020 7.663082 22 C 7.220327 9.469308 4.874545 3.508034 8.277806 23 C 7.151564 9.348826 5.086615 2.591456 8.110736 24 C 6.331555 8.480428 4.247785 3.510868 7.290653 25 C 5.495828 7.678290 2.867034 4.833140 6.592615 26 C 4.047792 4.375079 4.429344 11.356322 4.673517 27 C 4.426990 4.466432 5.190009 11.531333 4.796116 28 C 5.519054 5.054727 6.539373 12.847356 5.656070 29 C 6.211257 5.533489 7.210300 13.932698 6.339036 30 C 5.947876 5.455641 6.688419 13.798168 6.246260 31 C 4.934770 4.898438 5.362025 12.575457 5.464411 32 H 2.099310 2.149225 6.308752 9.585648 1.081598 33 H 3.231160 2.146963 6.147783 12.257591 3.143788 34 H 3.198251 4.959866 1.940039 8.170489 4.321220 35 H 5.080254 6.138090 3.321387 10.944605 6.141168 36 H 6.850761 8.902060 3.348495 7.711343 8.151819 37 H 6.858218 9.078399 4.070711 5.633921 8.056122 38 H 8.050583 10.283060 5.833965 3.487421 9.077127 39 H 6.597326 8.623265 4.888293 3.493156 7.431786 40 H 5.087872 7.157596 2.517930 5.648651 6.159816 41 H 4.208767 4.508570 4.934877 10.726438 4.582083 42 H 7.160694 6.261819 8.283992 14.935705 7.167745 43 H 6.743648 6.137926 7.447229 14.707750 7.019580 44 H 3.253564 3.964673 4.090117 10.980791 4.115315 45 H 2.502581 4.182252 2.757486 9.223705 3.735550 46 H 5.619884 6.927992 2.987936 9.629822 6.637205 47 H 6.623553 7.908477 3.466881 10.530168 7.726163 48 H 6.082401 6.931895 4.177891 11.320035 6.979328 11 12 13 14 15 11 C 0.000000 12 C 2.523733 0.000000 13 C 3.369748 1.552580 0.000000 14 C 4.789379 2.543930 1.564331 0.000000 15 C 5.876956 3.914955 2.558542 1.532841 0.000000 16 C 5.439769 2.965324 2.520032 1.502987 2.479412 17 C 7.200630 4.781520 4.814409 3.912116 4.671193 18 C 6.653074 4.379661 4.269475 3.668593 4.344504 19 C 10.345590 8.967807 8.932333 8.917768 9.256019 20 C 7.362032 5.360786 5.283601 4.931353 5.474614 21 C 8.355195 6.404908 6.529014 6.143687 6.764604 22 C 9.231543 7.485478 7.596213 7.341408 7.878848 23 C 9.227479 7.676947 7.631445 7.540366 7.927109 24 C 8.336173 6.830770 6.599275 6.595195 6.865322 25 C 7.360824 5.630828 5.342894 5.233304 5.556205 26 C 3.298547 2.513518 1.523521 2.534445 2.996441 27 C 3.697019 3.578311 2.531584 3.620624 3.664306 28 C 4.367188 4.718798 3.806458 4.768362 4.659543 29 C 4.692720 5.077796 4.349493 5.121800 5.099159 30 C 4.379332 4.391188 3.847978 4.419978 4.640407 31 C 3.689188 3.108519 2.562030 3.122544 3.617475 32 H 3.127793 4.450581 5.212157 6.616901 7.616003 33 H 1.081251 2.861439 3.567827 4.866346 5.897129 34 H 4.331516 2.644312 1.922165 2.491939 3.088018 35 H 4.919494 2.741596 2.168124 1.093890 2.155003 36 H 8.121475 5.739903 5.873735 4.948482 5.670685 37 H 8.602647 6.557118 6.819669 6.309587 7.042946 38 H 10.072265 8.348264 8.559033 8.273619 8.858617 39 H 8.581167 7.288091 6.941287 7.071720 7.207637 40 H 6.804932 5.139602 4.623203 4.606746 4.782817 41 H 3.967113 3.815767 2.721549 3.861044 3.816139 42 H 5.525351 6.125503 5.433292 6.173158 6.064323 43 H 5.038022 5.072265 4.697019 5.094319 5.353673 44 H 2.734469 1.091648 2.187360 2.820471 4.229288 45 H 3.303461 1.091639 2.176962 2.726911 4.170089 46 H 6.042064 4.213963 2.776884 2.166411 1.092301 47 H 6.835201 4.710727 3.511545 2.171984 1.093121 48 H 5.861903 4.238156 2.825149 2.173052 1.092770 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227462 1.370996 0.000000 19 C 7.736401 6.609108 5.698089 0.000000 20 C 3.594273 2.534711 1.469009 4.229200 0.000000 21 C 4.719910 3.027775 2.501814 3.716849 1.401822 22 C 5.975460 4.404758 3.772668 2.451533 2.423115 23 C 6.323229 5.204801 4.268664 1.429442 2.799760 24 C 5.539412 4.941106 3.761869 2.452637 2.423041 25 C 4.156106 3.761263 2.484605 3.718625 1.401161 26 C 3.860882 6.241374 5.755244 10.300166 6.765642 27 C 4.871232 7.236133 6.556593 10.540035 7.376696 28 C 6.125651 8.527965 7.909055 11.876579 8.756629 29 C 6.573432 8.982761 8.551636 12.922255 9.550058 30 C 5.866975 8.208795 7.960306 12.737008 9.094014 31 C 4.524782 6.846639 6.606908 11.493845 7.764300 32 H 6.732515 7.888360 6.999163 8.828273 7.084303 33 H 5.726784 7.628270 7.211460 11.266660 8.067328 34 H 2.451106 4.200381 3.185384 7.108881 3.792866 35 H 2.118398 4.258544 4.329309 9.800157 5.699466 36 H 3.490733 1.080471 2.213955 6.603446 2.937837 37 H 4.826414 2.740235 2.728118 4.582709 2.161614 38 H 6.864511 5.069586 4.647754 2.671565 3.407097 39 H 6.181801 5.880666 4.631872 2.674020 3.406832 40 H 3.774987 4.030338 2.683310 4.593831 2.150248 41 H 4.889461 7.136067 6.280208 9.778168 6.913798 42 H 7.638218 10.049853 9.628575 13.940962 10.620975 43 H 6.510788 8.766357 8.659654 13.628461 9.868001 44 H 3.388297 5.143695 5.011399 9.887130 6.131575 45 H 2.546025 3.913075 3.528333 8.131802 4.476684 46 H 2.764294 4.797990 4.187317 8.566607 5.081691 47 H 2.690424 4.481704 4.391623 9.421611 5.574943 48 H 3.434131 5.704595 5.400960 10.235582 6.523062 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410571 1.401526 0.000000 24 C 2.787389 2.425020 1.400489 0.000000 25 C 2.413406 2.787975 2.410942 1.385692 0.000000 26 C 8.037583 9.080590 9.038036 7.930077 6.717738 27 C 8.707714 9.617741 9.376167 8.155219 7.068204 28 C 10.090583 11.001329 10.736289 9.493960 8.430770 29 C 10.847238 11.857686 11.719390 10.532010 9.387531 30 C 10.325611 11.435604 11.459813 10.366943 9.134070 31 C 8.970758 10.104152 10.188847 9.147722 7.883565 32 H 7.856328 8.302375 8.032874 7.270445 6.765294 33 H 9.090384 10.050040 10.099618 9.188428 8.134036 34 H 5.120936 6.012336 5.856929 4.738849 3.549847 35 H 6.800442 8.070155 8.399507 7.541865 6.166786 36 H 2.929415 4.249299 5.271600 5.283633 4.287643 37 H 1.085257 2.133312 3.389057 3.872392 3.401662 38 H 2.147774 1.084695 2.156841 3.406826 3.872632 39 H 3.872142 3.407165 2.156101 1.084766 2.148431 40 H 3.394790 3.872191 3.394928 2.143869 1.084241 41 H 8.262526 9.057894 8.684978 7.412185 6.426469 42 H 11.924939 12.924531 12.757693 11.549922 10.427128 43 H 11.052788 12.215026 12.322643 11.275981 10.010512 44 H 7.097326 8.255497 8.567670 7.788511 6.551810 45 H 5.418667 6.521375 6.821673 6.100882 4.908264 46 H 6.437715 7.422972 7.300829 6.143219 4.914334 47 H 6.771952 7.925527 8.078725 7.113217 5.803293 48 H 7.827887 8.929389 8.929055 7.816106 6.534946 26 27 28 29 30 26 C 0.000000 27 C 1.394873 0.000000 28 C 2.408806 1.386269 0.000000 29 C 2.826119 2.428815 1.385988 0.000000 30 C 2.443812 2.786388 2.383078 1.390725 0.000000 31 C 1.395809 2.380417 2.724132 2.395103 1.384801 32 H 5.649026 5.638960 6.474506 7.246084 7.254666 33 H 3.121894 3.604834 4.014654 4.035526 3.598853 34 H 3.194434 3.608132 4.993256 5.875259 5.633194 35 H 2.758628 4.036915 4.993997 5.048541 4.095292 36 H 7.295110 8.312033 9.598531 10.022268 9.203338 37 H 8.338197 9.149150 10.518433 11.160968 10.515001 38 H 10.059361 10.641787 12.027377 12.854181 12.386061 39 H 8.155182 8.195983 9.481328 10.612279 10.588821 40 H 5.897019 6.131509 7.471965 8.478070 8.316538 41 H 2.145999 1.082848 2.148840 3.405133 3.869164 42 H 3.910024 3.404564 2.146894 1.084133 2.164864 43 H 3.410849 3.870308 3.381281 2.164922 1.084475 44 H 2.729650 3.974614 4.910841 4.965856 4.034611 45 H 3.459108 4.487517 5.711462 6.131350 5.425713 46 H 3.320588 3.653295 4.737913 5.443990 5.226286 47 H 4.006246 4.726046 5.640879 5.962963 5.409417 48 H 2.663620 3.188238 3.928231 4.239074 3.853196 31 32 33 34 35 31 C 0.000000 32 H 6.506812 0.000000 33 H 3.109043 4.159219 0.000000 34 H 4.433170 4.951920 4.910501 0.000000 35 H 2.824018 7.117040 4.795807 3.492953 0.000000 36 H 7.843564 8.688674 8.556256 5.241774 5.201964 37 H 9.137460 8.315033 9.275380 5.649682 6.813017 38 H 11.038926 9.057722 10.895985 7.036232 8.940046 39 H 9.446169 7.324300 9.455438 5.024270 8.080826 40 H 7.124836 6.403616 7.536382 2.762111 5.623173 41 H 3.368415 5.283109 4.149044 3.165932 4.518271 42 H 3.389596 8.032548 4.802514 6.928984 6.056086 43 H 2.135099 8.047855 4.125999 6.554353 4.566534 44 H 2.794039 5.150831 2.702168 3.633598 2.572182 45 H 4.099029 4.582082 3.798090 2.546474 3.019071 46 H 4.247933 7.379908 6.214291 2.662282 3.061599 47 H 4.429265 8.570765 6.827305 3.900318 2.516913 48 H 3.068388 7.874457 5.718104 3.756726 2.475627 36 37 38 39 40 36 H 0.000000 37 H 2.309174 0.000000 38 H 4.710878 2.459148 0.000000 39 H 6.298186 4.957104 4.301407 0.000000 40 H 4.758634 4.297478 4.956860 2.475171 0.000000 41 H 8.213063 8.815008 10.103607 7.350930 5.444958 42 H 11.085362 12.244277 13.926212 11.589066 9.497636 43 H 9.711221 11.158547 13.134037 11.550465 9.235062 44 H 6.035325 7.109053 9.065059 8.302780 6.105002 45 H 4.819061 5.519128 7.341682 6.673136 4.592470 46 H 5.809596 6.874469 8.449169 6.369733 4.033446 47 H 5.372401 6.959702 8.856054 7.531670 5.145056 48 H 6.701141 8.108013 9.919668 8.081801 5.695758 41 42 43 44 45 41 H 0.000000 42 H 4.289768 0.000000 43 H 4.953147 2.524617 0.000000 44 H 4.459622 5.965283 4.514081 0.000000 45 H 4.563387 7.190071 6.074723 1.773867 0.000000 46 H 3.492372 6.400433 6.061853 4.762900 4.395575 47 H 4.894385 6.878346 5.989842 4.918711 4.817702 48 H 3.550517 5.137170 4.551641 4.417714 4.731350 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.773966 1.772030 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311366 0.0724232 0.0655597 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09898 -24.81657 -24.80026 -19.23046 -14.49135 Alpha occ. eigenvalues -- -14.43166 -14.42051 -14.40574 -14.38897 -10.33626 Alpha occ. eigenvalues -- -10.33172 -10.33058 -10.32759 -10.30219 -10.29842 Alpha occ. eigenvalues -- -10.29270 -10.29182 -10.28884 -10.28421 -10.28118 Alpha occ. eigenvalues -- -10.27687 -10.27590 -10.27295 -10.27154 -10.27033 Alpha occ. eigenvalues -- -10.26601 -10.26407 -10.26217 -10.26103 -10.25603 Alpha occ. eigenvalues -- -10.23806 -8.06766 -6.00463 -6.00098 -5.99832 Alpha occ. eigenvalues -- -1.27264 -1.26065 -1.11389 -1.07303 -1.02451 Alpha occ. eigenvalues -- -0.94009 -0.93374 -0.91245 -0.91046 -0.87243 Alpha occ. eigenvalues -- -0.85843 -0.85012 -0.83146 -0.80769 -0.79744 Alpha occ. eigenvalues -- -0.78569 -0.76809 -0.76238 -0.70083 -0.68906 Alpha occ. eigenvalues -- -0.67377 -0.65872 -0.65440 -0.64485 -0.63037 Alpha occ. eigenvalues -- -0.61997 -0.61361 -0.58770 -0.58483 -0.56820 Alpha occ. eigenvalues -- -0.55910 -0.55819 -0.54655 -0.53707 -0.52235 Alpha occ. eigenvalues -- -0.51130 -0.50367 -0.50060 -0.49260 -0.48483 Alpha occ. eigenvalues -- -0.48189 -0.48087 -0.46863 -0.46379 -0.46171 Alpha occ. eigenvalues -- -0.45697 -0.45477 -0.44930 -0.44521 -0.44318 Alpha occ. eigenvalues -- -0.43063 -0.42856 -0.42295 -0.41639 -0.40315 Alpha occ. eigenvalues -- -0.40188 -0.39845 -0.39580 -0.38778 -0.38345 Alpha occ. eigenvalues -- -0.37796 -0.37569 -0.36936 -0.36371 -0.35916 Alpha occ. eigenvalues -- -0.34846 -0.34207 -0.32347 -0.31682 -0.30575 Alpha occ. eigenvalues -- -0.30288 -0.29932 -0.28957 -0.28942 -0.28133 Alpha occ. eigenvalues -- -0.26971 -0.25840 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0.53564 0.53876 0.54306 Alpha virt. eigenvalues -- 0.54389 0.55359 0.55566 0.56174 0.56683 Alpha virt. eigenvalues -- 0.57056 0.57687 0.58182 0.58464 0.58943 Alpha virt. eigenvalues -- 0.58977 0.59543 0.59760 0.60312 0.60479 Alpha virt. eigenvalues -- 0.60757 0.61521 0.61563 0.62439 0.63005 Alpha virt. eigenvalues -- 0.64212 0.64280 0.65810 0.65891 0.66363 Alpha virt. eigenvalues -- 0.66850 0.67186 0.67648 0.68753 0.69196 Alpha virt. eigenvalues -- 0.70541 0.71180 0.71488 0.72349 0.73338 Alpha virt. eigenvalues -- 0.73554 0.74267 0.74858 0.75520 0.77111 Alpha virt. eigenvalues -- 0.77312 0.78044 0.78834 0.78975 0.79383 Alpha virt. eigenvalues -- 0.79942 0.80193 0.80700 0.81315 0.82266 Alpha virt. eigenvalues -- 0.82456 0.82684 0.83108 0.83731 0.84316 Alpha virt. eigenvalues -- 0.84647 0.85365 0.85595 0.85888 0.86686 Alpha virt. eigenvalues -- 0.87368 0.87914 0.88477 0.88862 0.88971 Alpha virt. eigenvalues -- 0.89579 0.89857 0.90553 0.91408 0.92305 Alpha virt. eigenvalues -- 0.93021 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-0.297778 4 O -0.583873 5 N -0.291771 6 N -0.278780 7 N -0.502324 8 N -0.527502 9 N -0.504710 10 C 0.187589 11 C 0.274739 12 C -0.110984 13 C 0.241272 14 C -0.177376 15 C -0.377140 16 C 0.058334 17 C -0.400694 18 C 0.273528 19 C 0.272194 20 C 0.057116 21 C -0.151563 22 C -0.113099 23 C 0.039256 24 C -0.108780 25 C -0.138716 26 C -0.053260 27 C -0.179762 28 C 0.360448 29 C -0.185693 30 C -0.182767 31 C 0.329344 32 H 0.156664 33 H 0.174347 34 H 0.354526 35 H 0.165144 36 H 0.198095 37 H 0.151416 38 H 0.169866 39 H 0.171452 40 H 0.167073 41 H 0.183946 42 H 0.166695 43 H 0.167291 44 H 0.172319 45 H 0.180794 46 H 0.159089 47 H 0.146842 48 H 0.153727 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.335208 2 F -0.301743 3 F -0.297778 4 O -0.229347 5 N -0.291771 6 N -0.278780 7 N -0.502324 8 N -0.527502 9 N -0.504710 10 C 0.344253 11 C 0.449085 12 C 0.242129 13 C 0.241272 14 C -0.012232 15 C 0.082518 16 C 0.058334 17 C -0.202599 18 C 0.273528 19 C 0.272194 20 C 0.057116 21 C -0.000147 22 C 0.056767 23 C 0.039256 24 C 0.062673 25 C 0.028357 26 C -0.053260 27 C 0.004184 28 C 0.360448 29 C -0.018998 30 C -0.015476 31 C 0.329344 Electronic spatial extent (au): = 99901.7009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6547 Y= 0.4270 Z= -2.8148 Tot= 10.0657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.8817 YY= -196.1718 ZZ= -223.6830 XY= -79.3982 XZ= -74.1675 YZ= -7.7485 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6972 YY= 9.4070 ZZ= -18.1042 XY= -79.3982 XZ= -74.1675 YZ= -7.7485 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -274.9878 YYY= -5060.8987 ZZZ= -3751.7488 XYY= -841.1434 XXY= -1646.5408 XXZ= -1177.5400 XZZ= -846.7002 YZZ= -1536.8415 YYZ= -1207.4040 XYZ= -461.0106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4009.1134 YYYY= -92503.9165 ZZZZ= -56631.5755 XXXY= -2026.6258 XXXZ= -2605.2988 YYYX= -10051.5924 YYYZ= -27003.7618 ZZZX= -10774.1756 ZZZY= -23463.0166 XXYY= -15820.9333 XXZZ= -10475.3434 YYZZ= -21561.4054 XXYZ= -8265.3457 YYXZ= -4187.5773 ZZXY= -4551.8267 N-N= 3.123021210910D+03 E-N=-1.044567767964D+04 KE= 1.781225399822D+03 SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jan 7 04:20:11 2024. Job cpu time: 1 days 17 hours 36 minutes 45.3 seconds. Elapsed time: 0 days 10 hours 25 minutes 27.2 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 29 Scr= 1